Gaussian 16 25-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 34 34 (5D, 7F) def2SVP 168.14979999999997 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;26;28;9;10;11;12;13;14;15;16;17;18;19;20;25;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.134,-1.1992,-.9548;-.968,.0191,-.0156;-1.1555,-.1785,1.5115;-2.7004,-.2264,1.4937;-1.2009,1.4375,-.5862;-2.7463,1.3814,-.5831;-2.7354,-.0275,-.0148;-2.6823,-1.2253,-.9462;-.6597,-2.0992,-.5355;-.6772,-1.0192,-1.9401;-.6813,-1.1018,1.8758;-.7246,.6616,2.0773;-3.1325,-1.1848,1.8194;-3.1954,.5796,2.0568;-.7562,1.5613,-1.5855;-.7682,2.2058,.0734;-3.2076,1.4494,-1.5798;-3.2337,2.1203,.0709;-3.1498,-1.0427,-1.9256;-3.1244,-2.1389,-.5205;1.1495,.0435,.0236;1.7782,1.2296,-.1351;1.7262,-1.1514,.2616;3.1987,1.2219,.3816;1.4431,2.0193,-.8117;3.1914,-1.3142,-.1024;1.2471,-1.9507,.8357;3.9076,.038,-.3205;3.2278,1.0773,1.4751;3.7239,2.1635,.1615;3.3337,-1.9602,-.9863;3.6625,-1.8568,.736;3.9487,.2658,-1.3979;4.9523,-.0401,.0217; g16 /opt/g16/c02-avx2/g16/l1.exe "/home/foo/scratch/Gau-203753.inp" -scrdir="/home/foo/scratch/" cpu=0-63 mem=512GB #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 L-TS-allene_tight_redo_irc 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 1 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /opt/g16/c02-avx2/g16/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 34 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. -10.29672 -10.29644 -10.29611 -10.29172 -10.28937 -10.28713 -10.28705 -10.28100 -10.27748 -0.99410 -0.91893 -0.85122 -0.85065 -0.82263 -0.81283 -0.78866 -0.70072 -0.69424 -0.68191 -0.67662 -0.66938 -0.58005 -0.57565 -0.57125 -0.56176 -0.54201 -0.52932 -0.50842 -0.50786 -0.50691 -0.49640 -0.48512 -0.47936 -0.46765 -0.46386 -0.46082 -0.42470 -0.41944 -0.41895 -0.41209 -0.40970 -0.39461 -0.37330 -0.37216 -0.32382 -0.31428 -0.22498 0.01403 0.12675 0.13649 0.14198 0.14563 0.14758 0.15894 0.16989 0.17712 0.18530 0.18649 0.19678 0.19780 0.20596 0.21561 0.21980 0.22560 0.23021 0.24724 0.25419 0.26207 0.27632 0.28616 0.29339 0.30585 0.30777 0.31165 0.31357 0.31698 0.32365 0.32583 0.36464 0.38910 0.39180 0.43328 0.44076 0.44664 0.45855 0.45936 0.47195 0.48970 0.50214 0.51754 0.54059 0.54496 0.55886 0.57207 0.58146 0.59104 0.59717 0.62360 0.63520 0.63847 0.65222 0.65677 0.66665 0.67470 0.68244 0.68460 0.68663 0.70429 0.70964 0.71559 0.72445 0.72824 0.73450 0.73959 0.74589 0.75076 0.75122 0.76306 0.76772 0.76914 0.77401 0.77556 0.78182 0.78516 0.78985 0.79115 0.79873 0.80269 0.80764 0.81059 0.82055 0.82799 0.83216 0.83980 0.84664 0.86050 0.86493 0.87273 0.88537 0.90339 0.91820 0.93870 0.96934 0.98211 0.98838 0.99992 1.02558 1.04731 1.08979 1.13251 1.15706 1.15982 1.17566 1.20366 1.21694 1.26082 1.27216 1.28602 1.29011 1.31396 1.31624 1.36430 1.36817 1.39214 1.44171 1.44949 1.46876 1.52646 1.55832 1.56480 1.57473 1.57766 1.60531 1.62425 1.63252 1.66301 1.67699 1.70283 1.70895 1.71741 1.75490 1.77180 1.78668 1.79649 1.80582 1.81535 1.81855 1.82621 1.83420 1.84077 1.85477 1.85772 1.86362 1.86479 1.87642 1.89020 1.89850 1.90236 1.90690 1.91447 1.91712 1.92111 1.92337 1.92880 1.94102 1.94734 1.96621 1.97285 1.99010 1.99779 2.00383 2.00417 2.01535 2.02293 2.04548 2.05006 2.05444 2.08430 2.09416 2.10655 2.12321 2.12827 2.14628 2.14960 2.15728 2.16986 2.18413 2.19116 2.19935 2.21155 2.23361 2.26726 2.27125 2.29883 2.30042 2.31898 2.34831 2.36638 2.37836 2.38141 2.39324 2.40250 2.41546 2.42536 2.43153 2.44405 2.46479 2.47212 2.48446 2.51598 2.54400 2.57364 2.57641 2.61540 2.65465 2.66593 2.66889 2.69643 2.70256 2.70497 2.72236 2.75532 2.77163 2.80025 2.81952 2.83210 2.86432 2.89874 2.92692 2.92812 2.93699 2.95648 2.95906 2.96531 2.98511 2.99370 3.00972 3.02748 3.03055 3.04506 3.05344 3.05507 3.07742 3.09028 3.13981 3.14972 3.15822 3.21395 3.23333 3.23696 3.36100 -10.30923 -10.30757 -10.29798 -10.29776 -10.29715 -10.29689 -10.29663 -10.29653 -10.29117 -10.28881 -10.28762 -10.28504 -10.28187 -10.28095 -0.98871 -0.92064 -0.84995 -0.84928 -0.82067 -0.81838 -0.78702 -0.70207 -0.69346 -0.68033 -0.67754 -0.66882 -0.58188 -0.57460 -0.57126 -0.55952 -0.54172 -0.52712 -0.50698 -0.50601 -0.50513 -0.49612 -0.48628 -0.48021 -0.46713 -0.46367 -0.46278 -0.42630 -0.41996 -0.41864 -0.41257 -0.40942 -0.39502 -0.37127 -0.37027 -0.33328 -0.30399 -0.22953 0.01722 0.12621 0.13210 0.14165 0.14611 0.14764 0.16415 0.16979 0.17790 0.18541 0.18858 0.19743 0.19813 0.20606 0.21641 0.22054 0.22602 0.23009 0.24699 0.25428 0.26141 0.27543 0.28529 0.29349 0.30663 0.30890 0.31236 0.31387 0.31765 0.32342 0.32566 0.36252 0.38956 0.39229 0.43399 0.44066 0.44690 0.45899 0.46023 0.47162 0.48916 0.50356 0.51828 0.54168 0.54456 0.56134 0.57283 0.58064 0.59103 0.59513 0.61990 0.63393 0.63884 0.64918 0.65902 0.66904 0.67464 0.68189 0.68593 0.68853 0.70356 0.70834 0.71445 0.72399 0.72855 0.73450 0.73925 0.74574 0.75046 0.75162 0.76260 0.76687 0.76949 0.77313 0.77499 0.78190 0.78525 0.78793 0.79133 0.79796 0.80245 0.80772 0.81044 0.81999 0.82755 0.83105 0.84037 0.84801 0.86156 0.86701 0.87393 0.88583 0.90335 0.91834 0.93819 0.96970 0.98235 0.98822 1.00031 1.02438 1.04791 1.08975 1.13336 1.15717 1.15947 1.17712 1.20332 1.22110 1.26105 1.27647 1.28905 1.29144 1.31565 1.31655 1.36440 1.36842 1.39250 1.44133 1.44957 1.46842 1.52413 1.55731 1.56658 1.57525 1.57805 1.60568 1.62488 1.63096 1.66519 1.67944 1.70432 1.71045 1.71664 1.75186 1.77134 1.78811 1.79583 1.80575 1.81633 1.81883 1.82652 1.83402 1.84098 1.85280 1.85859 1.86354 1.86476 1.87717 1.88798 1.89903 1.90245 1.90807 1.91480 1.91669 1.92157 1.92208 1.92881 1.94143 1.94785 1.96736 1.97305 1.99016 1.99803 2.00341 2.00453 2.01431 2.02218 2.04450 2.05027 2.05665 2.08325 2.09372 2.10776 2.12239 2.12919 2.14750 2.14955 2.15525 2.17148 2.18697 2.19506 2.19836 2.21172 2.23469 2.26576 2.26937 2.29663 2.29997 2.31914 2.34714 2.36457 2.37859 2.38121 2.39337 2.40307 2.41496 2.42640 2.43304 2.44488 2.46511 2.47208 2.48423 2.51647 2.54431 2.57332 2.57587 2.61379 2.65496 2.66471 2.66859 2.69575 2.70211 2.70583 2.72167 2.75467 2.77269 2.80029 2.82093 2.83331 2.86547 2.89592 2.92648 2.92897 2.93800 2.95691 2.96002 2.96607 2.98527 2.99601 3.00820 3.02770 3.03079 3.04591 3.05333 3.05610 3.07674 3.09145 3.14075 3.14919 3.15861 3.21499 3.23409 3.23794 3.36112 -0.8918 -0.1656 -0.0587 0.9089 -85.4177 -85.6050 -86.4607 -0.4095 0.1206 -1.4100 0.4101 0.2228 -0.6329 -0.4095 0.1206 -1.4100 10.1555 -1.8194 -3.7875 -1.2553 -0.3743 1.2947 -3.4414 0.8436 2.3664 -1.7260 -3206.2855 -717.1561 -476.4170 -4.4001 9.0508 4.1502 -8.0677 6.1435 -0.6141 -641.0088 -604.8596 -197.9508 -2.9516 -8.5847 -5.0093 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;26;28;9;10;11;12;13;14;15;16;17;18;19;20;25;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0646,-1.1109,-.9205;-.5306,.0276,-.021;-1.0699,-.1873,1.4124;-2.6639,-.2205,1.4078;-1.1182,1.3543,-.5456;-2.7091,1.2964,-.5543;-3.0406,-.0345,-.0085;-2.6551,-1.1506,-.8941;-.6818,-2.0793,-.5772;-.7019,-.9627,-1.9488;-.6733,-1.1294,1.8189;-.7076,.6279,2.0561;-3.0191,-1.1828,1.8024;-3.0553,.5865,2.043;-.7407,1.5565,-1.5593;-.8,2.1831,.1009;-3.0826,1.4196,-1.5804;-3.1139,2.1078,.0664;-3.0515,-1.0215,-1.9109;-2.9976,-2.1191,-.5035;.9986,.0374,.0154;1.7185,1.231,-.0125;1.687,-1.1693,.1532;3.192,1.2273,.2591;1.2135,2.1917,-.1769;3.1777,-1.289,.0733;1.1321,-2.0962,.2895;3.8673,.0055,-.3691;3.3642,1.2016,1.3543;3.6588,2.1574,-.097;3.4532,-2.1117,-.6119;3.5743,-1.6065,1.0603;3.8062,.0991,-1.4664;4.9353,-.0279,-.108; 0.000000 1.546095 0.000000 2.508974 1.546450 0.000000 2.961658 2.579565 1.594321 0.000000 2.494131 1.543007 2.492508 2.947029 0.000000 2.938255 2.576868 2.959022 2.480479 1.591916 0.000000 2.427911 2.510837 2.434259 1.477300 2.431632 1.476179 0.000000 1.591233 2.581534 2.959781 2.482721 2.959451 2.471101 1.475989 0.000000 1.096446 2.184320 2.772820 3.365151 3.461405 3.937724 3.173083 2.203815 0.000000 1.100440 2.174045 3.468978 3.958164 2.740590 3.328184 3.177367 2.227741 1.768745 0.000000 2.767222 2.178088 1.100075 2.226629 3.458006 3.957406 3.184725 3.359822 2.577524 3.771466 0.000000 3.465612 2.169274 1.100115 2.228742 2.732234 3.356631 3.185012 3.957202 3.776715 4.309146 1.773545 0.000000 3.352543 3.314030 2.223158 1.099033 3.945063 3.434592 2.144387 2.721152 3.453936 4.414713 2.346563 2.947225 0.000000 3.953049 3.308634 2.222261 1.099109 3.323080 2.714744 2.143540 3.435782 4.427879 4.886042 2.944337 2.348182 1.785957 0.000000 2.761926 2.179098 3.461259 3.957312 1.100469 2.225330 3.197784 3.381757 3.766624 2.549456 4.316397 3.732917 4.898602 4.390354 0.000000 3.458869 2.175741 2.722461 3.310513 1.098256 2.204572 3.154390 3.942780 4.317660 3.755939 3.733690 2.500005 4.375948 3.377481 1.775540 0.000000 3.303220 3.298871 3.948392 3.434379 2.221211 1.098955 2.141804 2.694463 4.360355 3.388019 4.884459 4.414961 4.268527 3.718119 2.345912 2.935988 0.000000 3.941195 3.317874 3.355100 2.724450 2.219175 1.098820 2.144838 3.427842 4.884737 4.393874 4.416697 3.455334 3.721601 2.494925 2.928903 2.315351 1.785094 0.000000 2.221827 3.320735 3.958042 3.435923 3.353478 2.707420 2.143197 1.098953 2.917697 2.350592 4.424791 4.893977 3.716971 4.268412 3.479819 4.402943 2.463565 3.702111 0.000000 2.219692 3.305710 3.334407 2.714647 3.949549 3.428083 2.143018 1.099030 2.317339 2.949010 3.431575 4.397934 2.488885 3.716033 4.440612 4.868721 3.700002 4.266731 1.785664 0.000000 2.539940 1.529620 2.506174 3.926754 2.555363 3.956806 4.039906 3.948211 2.766869 2.783867 2.722001 2.724696 4.563415 4.565884 2.795123 2.801118 4.594893 4.604479 4.608122 4.570554 0.000000 3.748927 2.550777 3.437605 4.830057 2.889012 4.461062 4.924466 5.057457 4.127764 3.797340 3.826994 3.244741 5.618300 5.237347 2.923445 2.694845 5.054125 4.911880 5.606238 5.805712 1.394125 0.000000 2.954210 2.525916 3.185980 4.626527 3.837449 5.089722 4.864550 4.466657 2.640615 3.188667 2.889127 3.547478 4.986798 5.398540 4.031930 4.174488 5.697050 5.813316 5.170590 4.824851 1.396058 2.406164 0.000000 4.997706 3.921109 4.636289 6.140618 4.386548 5.957266 6.364661 6.416631 5.161322 4.983291 4.788215 4.335299 6.838741 6.528555 4.345302 4.107890 6.541494 6.369958 6.981868 7.077538 2.507205 1.498340 2.831884 0.000000 4.080386 2.783760 3.660526 4.833635 2.504785 4.041077 4.804312 5.162514 4.689751 4.093694 4.309603 3.334977 5.763655 5.072206 2.476584 2.032566 4.584967 4.334983 5.614332 6.035176 2.173463 1.097730 3.410149 2.243838 0.000000 4.360753 3.936157 4.587939 6.086624 5.081850 6.460034 6.344081 5.914087 3.992898 4.387055 4.231116 4.764562 6.434439 6.800609 5.110450 5.280022 7.018706 7.149951 6.542972 6.257484 2.551717 2.913275 1.497616 2.523201 4.004520 0.000000 2.694546 2.715028 3.123073 4.379354 4.203302 5.193894 4.663792 4.079004 2.010444 3.107828 2.555966 3.731698 4.511799 5.273211 4.502059 4.699084 5.798411 5.979262 4.847606 4.205269 2.155328 3.391949 1.088911 3.910176 4.313961 2.209655 0.000000 5.086652 4.411674 5.252364 6.772404 5.167785 6.704426 6.917419 6.644870 5.008409 4.930544 5.166452 5.215201 7.317855 7.353853 5.005630 5.171723 7.194972 7.303827 7.162461 7.187456 2.894535 2.499290 2.531127 1.530833 3.443716 1.532048 3.511736 0.000000 5.489682 4.294058 4.646972 6.193839 4.870864 6.366832 6.663847 6.842565 5.555661 5.668137 4.685157 4.171455 6.828867 6.485629 5.046377 4.458152 7.086699 6.666747 7.534213 7.412951 2.957041 2.139482 3.142731 1.108925 2.819678 2.806974 4.122069 2.157302 0.000000 5.802636 4.700303 5.489738 6.920689 4.864825 6.442101 7.049441 7.172479 6.084515 5.672737 5.765476 5.102995 7.704538 7.219930 4.675009 4.463305 6.942000 6.774858 7.643513 7.922277 3.403473 2.151813 3.875207 1.099946 2.446914 3.484009 4.962530 2.179005 1.762552 0.000000 4.637551 4.560203 5.315923 6.713739 5.737158 7.042093 6.844510 6.189847 4.135233 4.513512 4.888845 5.651066 6.970126 7.529242 5.651727 6.086262 7.491568 7.835131 6.722032 6.451699 3.322187 3.813357 2.143069 3.460531 4.870748 1.105460 2.489988 2.170905 3.853761 4.304889 0.000000 5.068434 4.548590 4.869021 6.399812 5.776326 7.107403 6.882654 6.544748 4.584738 5.268354 4.341085 4.931384 6.648635 7.051796 5.957151 5.866588 7.774687 7.714661 7.285026 6.774883 3.229396 3.556222 2.139221 2.969608 4.640150 1.110171 2.607356 2.174392 2.831280 3.938740 1.751080 0.000000 5.048412 4.571811 5.669705 7.086960 5.164600 6.686828 7.001520 6.605874 5.067339 4.656466 5.689239 5.749864 7.675494 7.722291 4.775680 5.293050 7.015077 7.366878 6.962763 7.220757 3.175191 2.784500 2.953382 2.151130 3.572644 2.166203 3.879834 1.102922 3.060565 2.476581 2.396277 3.057339 0.000000 6.150748 5.466828 6.196767 7.751316 6.224734 7.771057 7.976514 7.713162 5.998347 6.003343 6.031764 6.079078 8.261767 8.297886 6.069123 6.150291 8.279463 8.329504 8.247764 8.213461 3.939173 3.455706 3.452871 2.179313 4.333988 2.170834 4.347412 1.099960 2.473538 2.530816 2.606255 2.389425 1.770938 0.000000 1.6384011 0.4277330 0.3987874 Grimme-D2 -0.0293845449 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= 309 309 309 309 309 MxSgAt= 34 MxSgA2= 34. 0 forward 168.14979999999997 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;26;28;9;10;11;12;13;14;15;16;17;18;19;20;25;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.134,-1.1992,-.9548;-.968,.0191,-.0156;-1.1555,-.1785,1.5115;-2.7004,-.2264,1.4937;-1.2009,1.4375,-.5862;-2.7463,1.3814,-.5831;-2.7354,-.0275,-.0148;-2.6823,-1.2253,-.9462;-.6597,-2.0992,-.5355;-.6772,-1.0192,-1.9401;-.6813,-1.1018,1.8758;-.7246,.6616,2.0773;-3.1325,-1.1848,1.8194;-3.1954,.5796,2.0568;-.7562,1.5613,-1.5855;-.7682,2.2058,.0734;-3.2076,1.4494,-1.5798;-3.2337,2.1203,.0709;-3.1498,-1.0427,-1.9256;-3.1244,-2.1389,-.5205;1.1495,.0435,.0236;1.7782,1.2296,-.1351;1.7262,-1.1514,.2616;3.1987,1.2219,.3816;1.4431,2.0193,-.8117;3.1914,-1.3142,-.1024;1.2471,-1.9507,.8357;3.9076,.038,-.3205;3.2278,1.0773,1.4751;3.7239,2.1635,.1615;3.3337,-1.9602,-.9863;3.6625,-1.8568,.736;3.9487,.2658,-1.3979;4.9523,-.0401,.0217; 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;26;28;9;10;11;12;13;14;15;16;17;18;19;20;25;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.134,-1.1992,-.9548;-.968,.0191,-.0156;-1.1554,-.1785,1.5115;-2.7004,-.2264,1.4937;-1.2009,1.4375,-.5862;-2.7463,1.3813,-.5831;-2.7354,-.0275,-.0148;-2.6823,-1.2253,-.9462;-.6597,-2.0992,-.5355;-.6772,-1.0192,-1.9401;-.6813,-1.1018,1.8758;-.7246,.6616,2.0773;-3.1325,-1.1848,1.8193;-3.1954,.5796,2.0568;-.7562,1.5613,-1.5855;-.7682,2.2058,.0734;-3.2076,1.4494,-1.5798;-3.2337,2.1203,.0709;-3.1498,-1.0427,-1.9255;-3.1244,-2.1389,-.5205;1.1495,.0435,.0236;1.7782,1.2296,-.1351;1.7262,-1.1514,.2616;3.1987,1.2219,.3816;1.4431,2.0193,-.8117;3.1914,-1.3142,-.1024;1.2471,-1.9507,.8357;3.9076,.038,-.3205;3.2278,1.0773,1.4751;3.7239,2.1635,.1615;3.3337,-1.9602,-.9863;3.6626,-1.8569,.736;3.9487,.2658,-1.3979;4.9523,-.0401,.0217; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0294058752 1 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;26;28;9;10;11;12;13;14;15;16;17;18;19;20;25;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1217,-1.2025,-.9566;-.9881,.0167,-.0163;-1.1431,-.1803,1.5133;-2.6887,-.2282,1.4957;-1.1888,1.4381,-.5875;-2.7349,1.3821,-.5844;-2.7049,-.0285,-.0154;-2.6708,-1.2288,-.9481;-.6453,-2.101,-.536;-.663,-1.022,-1.9411;-.668,-1.1033,1.877;-.7105,.66,2.0778;-3.1225,-1.1864,1.82;-3.1856,.5776,2.0575;-.7427,1.5613,-1.5863;-.7538,2.2045,.0731;-3.1979,1.4488,-1.5805;-3.2241,2.1198,.0697;-3.14,-1.0452,-1.9265;-3.1146,-2.1413,-.5219;1.1793,.0422,.024;1.7874,1.2275,-.1357;1.7352,-1.1528,.2608;3.2099,1.221,.3837;1.4618,2.0072,-.8285;3.2027,-1.3162,-.1059;1.2641,-1.9429,.8537;3.9185,.0365,-.321;3.2416,1.076,1.4765;3.7339,2.1628,.1618;3.3503,-1.9624,-.9881;3.6681,-1.8571,.7368;3.9605,.2651,-1.3981;4.963,-.0415,.0223; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0294279412 2 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;26;28;9;10;11;12;13;14;15;16;17;18;19;20;25;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1207,-1.2043,-.9579;-1.0195,.0158,-.0166;-1.142,-.1806,1.5155;-2.6888,-.2284,1.4979;-1.188,1.4403,-.5883;-2.7353,1.3842,-.5852;-2.6888,-.028,-.0155;-2.671,-1.2305,-.9495;-.6427,-2.1012,-.5358;-.6601,-1.0231,-1.9415;-.6659,-1.1034,1.8783;-.7079,.6599,2.0785;-3.1239,-1.1864,1.8212;-3.1871,.5771,2.0587;-.7405,1.5626,-1.5867;-.7509,2.2045,.0734;-3.1997,1.4499,-1.5807;-3.2259,2.1209,.069;-3.1418,-1.0462,-1.927;-3.1162,-2.1421,-.5228;1.1992,.0424,.0251;1.7847,1.2268,-.1361;1.7321,-1.1526,.2605;3.2091,1.2217,.3868;1.47,1.994,-.8479;3.2022,-1.3168,-.1097;1.2704,-1.9309,.8758;3.9175,.0366,-.321;3.2439,1.0765,1.4789;3.7318,2.1639,.1629;3.356,-1.9634,-.9899;3.6604,-1.8556,.7382;3.9605,.2663,-1.3978;4.9616,-.0415,.0238; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0294416457 3 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;26;28;9;10;11;12;13;14;15;16;17;18;19;20;25;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1194,-1.2068,-.9599;-1.0546,.0149,-.0167;-1.14,-.1808,1.5182;-2.6896,-.2287,1.5006;-1.1869,1.4432,-.5897;-2.7363,1.3867,-.5866;-2.6765,-.0276,-.0151;-2.6715,-1.2327,-.9513;-.6417,-2.1019,-.5357;-.6568,-1.0234,-1.9415;-.6622,-1.1036,1.8782;-.7049,.6602,2.0787;-3.1251,-1.1866,1.8231;-3.1882,.577,2.0605;-.7368,1.5625,-1.5869;-.7499,2.2052,.0731;-3.2017,1.4512,-1.5815;-3.2272,2.1223,.0682;-3.1437,-1.0475,-1.9279;-3.1175,-2.1433,-.5237;1.217,.042,.0261;1.787,1.2298,-.1378;1.7333,-1.1558,.2618;3.2093,1.2231,.3892;1.4709,1.9879,-.857;3.202,-1.3181,-.1125;1.2698,-1.9244,.8857;3.9163,.0371,-.3206;3.2421,1.0779,1.4812;3.733,2.1646,.1655;3.3569,-1.9647,-.9922;3.6597,-1.8555,.7364;3.9604,.2688,-1.397;4.96,-.0422,.0245; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0294396318 4 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;26;28;9;10;11;12;13;14;15;16;17;18;19;20;25;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1184,-1.2091,-.962;-1.0881,.0141,-.0166;-1.1381,-.1813,1.5206;-2.691,-.2294,1.5038;-1.1861,1.446,-.5908;-2.7381,1.3897,-.588;-2.6705,-.0272,-.0146;-2.673,-1.2349,-.9538;-.64,-2.1024,-.5355;-.6519,-1.0233,-1.9414;-.6572,-1.104,1.8772;-.7003,.6601,2.0784;-3.127,-1.1871,1.8265;-3.1898,.5759,2.0641;-.7318,1.5623,-1.5867;-.7477,2.2053,.0736;-3.2051,1.4541,-1.5823;-3.2295,2.1253,.0667;-3.1468,-1.0496,-1.9297;-3.1196,-2.1454,-.5264;1.2367,.042,.0272;1.7907,1.2326,-.14;1.7358,-1.159,.2636;3.2107,1.2251,.3923;1.4777,1.9755,-.8779;3.2026,-1.3201,-.1163;1.274,-1.9124,.9089;3.9152,.0378,-.3201;3.2408,1.0797,1.4845;3.7358,2.1662,.1704;3.3609,-1.9654,-.9967;3.6579,-1.8568,.7339;3.96,.2728,-1.3957;4.9584,-.0432,.0255; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0294276350 5 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;26;28;9;10;11;12;13;14;15;16;17;18;19;20;25;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.119,-1.2109,-.9632;-1.1196,.0133,-.0167;-1.1375,-.1812,1.522;-2.6932,-.2297,1.508;-1.1868,1.4477,-.5923;-2.7411,1.3931,-.5903;-2.6706,-.027,-.0142;-2.6756,-1.2378,-.9563;-.6416,-2.1028,-.5339;-.6508,-1.0221,-1.9407;-.6552,-1.1044,1.8743;-.6988,.6613,2.0766;-3.1279,-1.1876,1.8309;-3.1905,.5761,2.0685;-.7304,1.5596,-1.5873;-.749,2.2052,.0737;-3.2075,1.4568,-1.5846;-3.2307,2.1293,.0645;-3.1487,-1.0523,-1.9322;-3.1208,-2.1486,-.5285;1.2601,.042,.0286;1.7965,1.2357,-.1436;1.7403,-1.1624,.2673;3.2139,1.228,.3955;1.4781,1.9779,-.8762;3.2051,-1.323,-.1197;1.2737,-1.9138,.9067;3.9153,.0384,-.3189;3.2383,1.0816,1.4869;3.7436,2.1668,.1745;3.3595,-1.9646,-1.0024;3.6661,-1.8611,.7269;3.9595,.2755,-1.3942;4.9593,-.0442,.0244; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0293671133 6 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;26;28;9;10;11;12;13;14;15;16;17;18;19;20;25;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1217,-1.2107,-.9639;-1.1336,.0129,-.0167;-1.1386,-.1819,1.5212;-2.6972,-.2309,1.5119;-1.1895,1.4478,-.5925;-2.7463,1.3963,-.5919;-2.6851,-.0271,-.0137;-2.6805,-1.2398,-.9596;-.6427,-2.1011,-.5318;-.6463,-1.0206,-1.9385;-.6503,-1.1048,1.8684;-.6938,.6605,2.0725;-3.1315,-1.1881,1.8402;-3.1932,.5729,2.0781;-.7265,1.5562,-1.5857;-.7483,2.203,.0744;-3.2145,1.4639,-1.5863;-3.2357,2.1371,.0594;-3.1551,-1.0577,-1.9364;-3.1257,-2.1538,-.5364;1.2787,.0417,.0299;1.805,1.2396,-.1472;1.7474,-1.1661,.2712;3.2193,1.2309,.3999;1.4984,1.9541,-.9187;3.209,-1.3264,-.125;1.2876,-1.8912,.9533;3.9171,.0395,-.3172;3.2367,1.0852,1.4928;3.7553,2.1686,.1865;3.3656,-1.9595,-1.016;3.6725,-1.8709,.7146;3.9597,.2849,-1.3906;4.961,-.0465,.0245; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0293185516 7 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;26;28;9;10;11;12;13;14;15;16;17;18;19;20;25;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1281,-1.2102,-.9631;-1.1517,.0127,-.0172;-1.1435,-.1819,1.5192;-2.7024,-.2312,1.5153;-1.1959,1.4464,-.5934;-2.7532,1.3986,-.5938;-2.6941,-.0271,-.0134;-2.6873,-1.2416,-.9616;-.6501,-2.1,-.53;-.6539,-1.0193,-1.9374;-.6562,-1.1056,1.8639;-.6994,.6604,2.0701;-3.134,-1.189,1.8434;-3.1953,.5735,2.0817;-.7341,1.5527,-1.5866;-.7548,2.2015,.0732;-3.2183,1.4651,-1.5889;-3.2395,2.1401,.058;-3.1582,-1.058,-1.9391;-3.13,-2.1561,-.5386;1.299,.0422,.0316;1.8163,1.2403,-.1527;1.7576,-1.1667,.2786;3.2279,1.2332,.403;1.5026,1.9616,-.908;3.2166,-1.3288,-.1291;1.2931,-1.8978,.9421;3.9239,.0402,-.3149;3.238,1.0854,1.4946;3.7663,2.1689,.1894;3.36,-1.953,-1.0268;3.6893,-1.8815,.7012;3.9652,.2866,-1.3881;4.9691,-.0469,.0234; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0292425007 8 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;26;28;9;10;11;12;13;14;15;16;17;18;19;20;25;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1365,-1.2097,-.9627;-1.1645,.0126,-.0176;-1.1504,-.1822,1.5173;-2.7098,-.2316,1.5171;-1.2041,1.4452,-.5944;-2.7621,1.3997,-.5948;-2.7048,-.0271,-.013;-2.6961,-1.2424,-.9627;-.6574,-2.0986,-.5287;-.6618,-1.0184,-1.9367;-.6626,-1.1064,1.86;-.705,.6596,2.0678;-3.1405,-1.1894,1.8461;-3.2012,.5732,2.0846;-.7421,1.5499,-1.5878;-.7618,2.2003,.0715;-3.2268,1.4661,-1.5901;-3.2473,2.1423,.0564;-3.1656,-1.0581,-1.9408;-3.1388,-2.1575,-.5412;1.3141,.0424,.0335;1.8289,1.2411,-.1547;1.7702,-1.1666,.2833;3.2392,1.2346,.405;1.5157,1.9584,-.9161;3.2263,-1.3303,-.1333;1.3065,-1.8944,.9541;3.9347,.0404,-.3127;3.246,1.0872,1.4964;3.7787,2.1697,.1919;3.3615,-1.9458,-1.0382;3.7033,-1.8915,.6885;3.9774,.2892,-1.3853;4.9797,-.0479,.0259; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0291613152 9 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;26;28;9;10;11;12;13;14;15;16;17;18;19;20;25;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1453,-1.2096,-.9626;-1.1758,.0125,-.0183;-1.1579,-.1827,1.5161;-2.7178,-.2318,1.5181;-1.2127,1.4446,-.5956;-2.7713,1.4002,-.5954;-2.7153,-.0271,-.0128;-2.7053,-1.2427,-.9633;-.6651,-2.0979,-.528;-.6702,-1.0186,-1.9367;-.6696,-1.1073,1.8573;-.7113,.6585,2.0667;-3.1482,-1.1896,1.8478;-3.2081,.573,2.0865;-.7503,1.5481,-1.5891;-.7689,2.1998,.0694;-3.2363,1.4667,-1.5905;-3.2556,2.1437,.0556;-3.1742,-1.0579,-1.9416;-3.1483,-2.1582,-.5428;1.3268,.0429,.0355;1.8418,1.2406,-.1565;1.7831,-1.1657,.2881;3.2512,1.2354,.406;1.5275,1.9567,-.9181;3.2368,-1.3309,-.1372;1.321,-1.8919,.9608;3.9471,.0405,-.3108;3.2556,1.0887,1.4975;3.7913,2.1702,.1933;3.365,-1.9395,-1.0475;3.7168,-1.8996,.6774;3.9935,.2915,-1.3827;4.9908,-.0495,.031; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0290774955 10 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;26;28;9;10;11;12;13;14;15;16;17;18;19;20;25;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1543,-1.2097,-.9626;-1.1867,.0124,-.0189;-1.166,-.1832,1.5149;-2.7262,-.232,1.5185;-1.2213,1.4441,-.5969;-2.7806,1.4006,-.5957;-2.7247,-.027,-.0127;-2.7148,-1.2429,-.9634;-.6736,-2.0975,-.5275;-.6796,-1.0188,-1.9369;-.6771,-1.1083,1.8545;-.7187,.6574,2.0658;-3.1566,-1.1896,1.8487;-3.2156,.573,2.0875;-.7593,1.5461,-1.5907;-.7755,2.1992,.0669;-3.2461,1.4671,-1.5906;-3.2641,2.1445,.0553;-3.1832,-1.0577,-1.9419;-3.1581,-2.1585,-.5434;1.3383,.0431,.0377;1.8543,1.2402,-.1575;1.796,-1.1645,.2921;3.2636,1.236,.4064;1.5387,1.9556,-.9197;3.2476,-1.3311,-.1408;1.3357,-1.8891,.9682;3.9605,.0405,-.3089;3.2664,1.0901,1.4979;3.8043,2.1705,.1936;3.3685,-1.9329,-1.0566;3.731,-1.9075,.6663;4.012,.2929,-1.3802;5.0026,-.0512,.0374; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0289901142 11 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;26;28;9;10;11;12;13;14;15;16;17;18;19;20;25;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1634,-1.2099,-.9627;-1.1966,.0124,-.0195;-1.1741,-.1838,1.5138;-2.7348,-.2323,1.5188;-1.23,1.4436,-.5982;-2.7898,1.4009,-.5959;-2.7347,-.0269,-.0126;-2.7244,-1.243,-.9634;-.6821,-2.0973,-.5271;-.6891,-1.0193,-1.9372;-.6843,-1.1092,1.8517;-.7264,.6563,2.0652;-3.1654,-1.1897,1.8494;-3.2232,.573,2.0883;-.7689,1.5444,-1.5926;-.7828,2.1992,.0643;-3.256,1.4677,-1.5905;-3.2725,2.1452,.0554;-3.1925,-1.0578,-1.9421;-3.1679,-2.1587,-.5437;1.3496,.0437,.0398;1.8667,1.2396,-.1582;1.8087,-1.1634,.2959;3.2762,1.2365,.4063;1.5491,1.9554,-.919;3.2585,-1.3312,-.1443;1.3501,-1.8865,.9747;3.9741,.0403,-.307;3.2781,1.0919,1.498;3.8168,2.1708,.1929;3.3729,-1.9267,-1.0649;3.7444,-1.9146,.656;4.0316,.294,-1.3777;5.0143,-.0531,.0446; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0289003031 12 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;26;28;9;10;11;12;13;14;15;16;17;18;19;20;25;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1726,-1.2101,-.9628;-1.207,.0123,-.02;-1.1825,-.1844,1.5129;-2.7435,-.2325,1.519;-1.2387,1.4432,-.5995;-2.799,1.4013,-.5961;-2.7434,-.0268,-.0126;-2.734,-1.2432,-.9633;-.6908,-2.0972,-.5269;-.6989,-1.0198,-1.9376;-.6924,-1.1101,1.8495;-.7344,.6553,2.0646;-3.1744,-1.1897,1.8496;-3.2313,.5729,2.0888;-.7779,1.5429,-1.5942;-.7911,2.1994,.062;-3.2661,1.4683,-1.5902;-3.2808,2.1457,.0558;-3.202,-1.0579,-1.942;-3.1779,-2.1587,-.5435;1.3605,.0438,.0423;1.879,1.2392,-.1585;1.8215,-1.1622,.2991;3.2889,1.237,.4059;1.5595,1.9548,-.9193;3.2694,-1.3311,-.1476;1.3655,-1.8844,.9806;3.9882,.0401,-.3051;3.2904,1.094,1.4977;3.8295,2.1711,.1914;3.3774,-1.9204,-1.0729;3.7577,-1.9216,.646;4.0521,.2946,-1.3751;5.0262,-.055,.0522; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0288063478 13 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;26;28;9;10;11;12;13;14;15;16;17;18;19;20;25;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1819,-1.2104,-.9628;-1.2158,.0123,-.0206;-1.191,-.185,1.512;-2.7523,-.2327,1.519;-1.2475,1.4428,-.6007;-2.8082,1.4015,-.5963;-2.7535,-.0267,-.0126;-2.7436,-1.2435,-.9631;-.6992,-2.0971,-.5267;-.7088,-1.0203,-1.938;-.7005,-1.111,1.8474;-.7426,.6542,2.0643;-3.1835,-1.1897,1.8499;-3.2394,.5728,2.0893;-.7867,1.5417,-1.5956;-.7997,2.1997,.06;-3.2762,1.469,-1.5901;-3.289,2.1462,.0559;-3.2116,-1.0585,-1.9419;-3.1876,-2.1588,-.5431;1.371,.0445,.0445;1.8913,1.2385,-.1586;1.8343,-1.1612,.3023;3.3017,1.2376,.4053;1.5688,1.9556,-.9163;3.2805,-1.3311,-.151;1.3806,-1.8825,.9865;4.0022,.0398,-.3031;3.303,1.0967,1.4974;3.8421,2.1715,.1893;3.3825,-1.9144,-1.0808;3.771,-1.9283,.6361;4.0728,.2951,-1.3725;5.0379,-.0571,.0602; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0287129388 14 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;26;28;9;10;11;12;13;14;15;16;17;18;19;20;25;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1911,-1.2107,-.963;-1.2269,.0121,-.0211;-1.1996,-.1858,1.5114;-2.7613,-.2329,1.519;-1.2561,1.4426,-.6018;-2.8173,1.4018,-.5965;-2.7614,-.0264,-.0126;-2.7531,-1.2437,-.9629;-.7078,-2.0971,-.527;-.7188,-1.0206,-1.9386;-.7087,-1.1121,1.8455;-.7509,.6529,2.0641;-3.1929,-1.1898,1.8496;-3.2478,.5728,2.0895;-.7958,1.5405,-1.597;-.8075,2.1998,.058;-3.2861,1.4695,-1.5899;-3.2975,2.1464,.0563;-3.2213,-1.0588,-1.9416;-3.1975,-2.1587,-.5425;1.3817,.0446,.0471;1.9034,1.2381,-.1587;1.847,-1.1598,.3052;3.3144,1.2382,.4045;1.5802,1.9544,-.9178;3.2915,-1.3308,-.1542;1.3959,-1.8803,.9916;4.0164,.0394,-.3012;3.3162,1.0993,1.4967;3.8544,2.1719,.1866;3.3876,-1.9083,-1.0882;3.7835,-1.9347,.6267;4.094,.2953,-1.37;5.0497,-.0591,.0684; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0286126251 15 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;26;28;9;10;11;12;13;14;15;16;17;18;19;20;25;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2003,-1.2108,-.963;-1.2341,.012,-.0216;-1.2083,-.1862,1.5104;-2.7702,-.2329,1.5189;-1.2649,1.442,-.6028;-2.8263,1.4019,-.5968;-2.7727,-.0264,-.0127;-2.7626,-1.244,-.9625;-.7167,-2.0972,-.527;-.7289,-1.0211,-1.9391;-.7175,-1.1129,1.8439;-.7593,.6521,2.0636;-3.202,-1.1896,1.8501;-3.2559,.5729,2.0899;-.8049,1.5391,-1.5984;-.8157,2.1998,.056;-3.2956,1.4701,-1.59;-3.3057,2.147,.0561;-3.2309,-1.0599,-1.9414;-3.2068,-2.159,-.5418;1.3923,.0455,.0492;1.9157,1.2376,-.1586;1.8598,-1.1591,.308;3.3273,1.2389,.4037;1.5893,1.9567,-.9125;3.3024,-1.3309,-.1575;1.4104,-1.8788,.9972;4.0302,.039,-.2992;3.3291,1.1025,1.4963;3.8674,2.1722,.184;3.3926,-1.9021,-1.0961;3.797,-1.9415,.6165;4.1146,.2956,-1.3672;5.0611,-.0613,.0764; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0285180201 16 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;26;28;9;10;11;12;13;14;15;16;17;18;19;20;25;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2093,-1.2114,-.9635;-1.2477,.0116,-.0219;-1.2168,-.187,1.5102;-2.7791,-.2331,1.5189;-1.273,1.4419,-.6037;-2.8351,1.4024,-.5969;-2.7785,-.0261,-.0128;-2.772,-1.2442,-.9625;-.7256,-2.0979,-.5279;-.7387,-1.0213,-1.9399;-.7262,-1.1142,1.8427;-.7675,.6508,2.0638;-3.2117,-1.1897,1.8494;-3.2647,.5729,2.0897;-.8138,1.538,-1.5996;-.8225,2.1997,.0543;-3.3052,1.4706,-1.5896;-3.3141,2.147,.0568;-3.2409,-1.06,-1.9411;-3.2167,-2.1586,-.541;1.4036,.0454,.0519;1.9273,1.2373,-.1585;1.8722,-1.1575,.3108;3.3398,1.2395,.4027;1.6015,1.9537,-.9171;3.3131,-1.3305,-.1606;1.4263,-1.8765,1.0021;4.0442,.0386,-.2974;3.3428,1.1054,1.4954;3.879,2.1727,.1806;3.3981,-1.8962,-1.1026;3.8084,-1.947,.6078;4.1362,.2954,-1.3647;5.0726,-.0634,.0849; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0284118390 17 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;26;28;9;10;11;12;13;14;15;16;17;18;19;20;25;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2187,-1.2114,-.9632;-1.2508,.0115,-.0224;-1.2257,-.1874,1.509;-2.788,-.2329,1.5188;-1.2816,1.4407,-.6047;-2.8436,1.4024,-.5971;-2.7924,-.0262,-.0129;-2.7814,-1.2445,-.9621;-.7351,-2.0983,-.5278;-.7489,-1.0218,-1.9402;-.7352,-1.1149,1.8411;-.7762,.6501,2.0631;-3.2209,-1.1891,1.8502;-3.2728,.5733,2.0902;-.8232,1.5358,-1.6012;-.8304,2.1995,.052;-3.3142,1.4715,-1.5897;-3.3219,2.1479,.0564;-3.2503,-1.0614,-1.9409;-3.2259,-2.159,-.5403;1.414,.0464,.054;1.9395,1.2372,-.1585;1.8849,-1.1573,.3133;3.3523,1.2407,.4018;1.6088,1.9573,-.9093;3.3237,-1.3308,-.164;1.44,-1.8762,1.0062;4.0573,.0382,-.2951;3.3551,1.1095,1.495;3.8926,2.1729,.1778;3.4023,-1.8892,-1.1115;3.8231,-1.955,.5962;4.1567,.2958,-1.3615;5.0832,-.0657,.0933; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0283202264 18 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;26;28;9;10;11;12;13;14;15;16;17;18;19;20;25;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.227,-1.2126,-.964;-1.2681,.0108,-.0227;-1.2336,-.1882,1.5094;-2.7965,-.2328,1.5188;-1.2889,1.4409,-.6059;-2.8517,1.403,-.5973;-2.7942,-.0258,-.013;-2.7903,-1.2448,-.9621;-.7438,-2.0994,-.5286;-.7583,-1.0226,-1.9411;-.7442,-1.1162,1.8409;-.7842,.649,2.0636;-3.2307,-1.1886,1.8495;-3.2815,.5738,2.0894;-.8319,1.5345,-1.6029;-.8369,2.1996,.0498;-3.3235,1.4719,-1.5892;-3.3298,2.1476,.0571;-3.2603,-1.0615,-1.9404;-3.2357,-2.1582,-.5393;1.4251,.0463,.0566;1.9499,1.2368,-.1577;1.8964,-1.1557,.3158;3.3642,1.2411,.4005;1.619,1.9564,-.9104;3.3336,-1.3302,-.1678;1.4571,-1.8722,1.0152;4.0711,.0378,-.2932;3.3696,1.1131,1.4939;3.9031,2.1732,.1731;3.4076,-1.8823,-1.1186;3.8332,-1.9605,.5864;4.1795,.2955,-1.3587;5.094,-.068,.1031; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0282133022 19 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;26;28;9;10;11;12;13;14;15;16;17;18;19;20;25;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2362,-1.2125,-.9636;-1.2669,.0106,-.0231;-1.2425,-.1888,1.5081;-2.8052,-.2326,1.5184;-1.297,1.4393,-.6065;-2.8597,1.403,-.5972;-2.81,-.0258,-.0132;-2.7995,-1.2447,-.9617;-.753,-2.1,-.529;-.7684,-1.0229,-1.9415;-.7532,-1.1173,1.8393;-.7925,.6477,2.0634;-3.2401,-1.1881,1.8495;-3.2897,.5741,2.0895;-.8409,1.5322,-1.6042;-.8435,2.1989,.0479;-3.3323,1.4732,-1.5889;-3.3369,2.1482,.0575;-3.2696,-1.0621,-1.9402;-3.2453,-2.1581,-.5388;1.4341,.047,.0591;1.9614,1.2369,-.158;1.9088,-1.1552,.3188;3.3758,1.2425,.3994;1.6297,1.9547,-.9126;3.3434,-1.3303,-.1713;1.4708,-1.8728,1.0148;4.0838,.0374,-.2904;3.3818,1.1177,1.4933;3.9155,2.1737,.1693;3.4101,-1.8744,-1.128;3.8469,-1.9687,.574;4.2021,.2955,-1.3548;5.1034,-.0705,.1139; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0281236351 20 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;26;28;9;10;11;12;13;14;15;16;17;18;19;20;25;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2443,-1.2136,-.964;-1.2845,.0101,-.0233;-1.2501,-.1894,1.5084;-2.8134,-.2325,1.5186;-1.3041,1.4394,-.6078;-2.8673,1.4035,-.5977;-2.8118,-.0256,-.0133;-2.8081,-1.2454,-.9616;-.7606,-2.1005,-.5288;-.7771,-1.0237,-1.9418;-.7607,-1.1182,1.8382;-.8,.6469,2.0634;-3.2488,-1.1876,1.8499;-3.2971,.5748,2.0894;-.8484,1.5306,-1.6058;-.8506,2.199,.0458;-3.3404,1.4739,-1.5889;-3.3435,2.1486,.0576;-3.2781,-1.0629,-1.94;-3.254,-2.1582,-.538;1.4454,.0476,.0614;1.9721,1.2361,-.1581;1.9198,-1.1542,.3208;3.3874,1.2433,.3983;1.6369,1.9576,-.9055;3.3528,-1.33,-.1755;1.485,-1.8689,1.0269;4.0971,.037,-.2876;3.3928,1.1221,1.4925;3.9263,2.1743,.1658;3.413,-1.8658,-1.137;3.8576,-1.9766,.5615;4.2231,.2955,-1.3507;5.1134,-.0732,.1241; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0280189517 21 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;26;28;9;10;11;12;13;14;15;16;17;18;19;20;25;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2537,-1.2139,-.9638;-1.2877,.0094,-.0237;-1.259,-.1901,1.5074;-2.8223,-.2323,1.5183;-1.3122,1.4381,-.6083;-2.8756,1.4037,-.5979;-2.8254,-.0254,-.0135;-2.8175,-1.2453,-.9614;-.7695,-2.1009,-.529;-.7863,-1.0245,-1.9419;-.7693,-1.1188,1.8375;-.808,.6459,2.0625;-3.2579,-1.1873,1.8499;-3.305,.5753,2.0896;-.8563,1.5289,-1.6064;-.8568,2.1977,.0445;-3.3485,1.4746,-1.5892;-3.3508,2.1496,.0575;-3.2873,-1.0634,-1.9401;-3.2634,-2.1581,-.5374;1.4552,.0477,.0641;1.9839,1.2366,-.1576;1.9327,-1.1529,.3239;3.3997,1.2441,.3973;1.6465,1.9566,-.9079;3.3631,-1.3296,-.1789;1.4988,-1.8687,1.0241;4.1105,.0363,-.2859;3.4054,1.1247,1.4916;3.9379,2.1749,.163;3.4177,-1.8603,-1.1426;3.8682,-1.9807,.5525;4.2427,.2951,-1.348;5.124,-.0756,.1314; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0279161797 22 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;26;28;9;10;11;12;13;14;15;16;17;18;19;20;25;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2629,-1.2148,-.9638;-1.3007,.009,-.024;-1.2678,-.1904,1.5072;-2.8315,-.2321,1.5183;-1.32,1.4376,-.6091;-2.8837,1.404,-.5985;-2.8317,-.0253,-.0137;-2.8271,-1.2459,-.9613;-.7781,-2.1013,-.5288;-.7958,-1.025,-1.9419;-.7782,-1.1194,1.8368;-.8164,.6454,2.0621;-3.267,-1.187,1.8499;-3.3136,.5758,2.0896;-.8638,1.5274,-1.607;-.8637,2.1967,.0436;-3.3564,1.4751,-1.5898;-3.3583,2.1501,.0569;-3.2963,-1.064,-1.9402;-3.2729,-2.1584,-.537;1.4668,.0489,.0664;1.996,1.2359,-.1574;1.945,-1.1522,.3258;3.4123,1.2447,.3967;1.6564,1.9572,-.9041;3.3737,-1.3293,-.182;1.5135,-1.8669,1.0327;4.1237,.0362,-.2842;3.4175,1.1271,1.4913;3.95,2.1755,.1612;3.4216,-1.8528,-1.1512;3.8812,-1.9885,.5422;4.2594,.2954,-1.3457;5.1353,-.0774,.1365; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0278078820 23 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;26;28;9;10;11;12;13;14;15;16;17;18;19;20;25;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2725,-1.2154,-.964;-1.3085,.0081,-.0241;-1.2772,-.1914,1.5068;-2.841,-.2318,1.5181;-1.328,1.4366,-.6095;-2.892,1.4045,-.5988;-2.8426,-.0249,-.014;-2.8368,-1.2457,-.9613;-.7877,-2.1023,-.5294;-.8056,-1.0257,-1.9422;-.7878,-1.1206,1.8363;-.8251,.644,2.062;-3.2772,-1.1865,1.8496;-3.3224,.5763,2.0896;-.8715,1.5259,-1.6074;-.8708,2.1957,.0428;-3.3646,1.476,-1.5903;-3.3658,2.1511,.0566;-3.306,-1.0643,-1.9403;-3.2829,-2.158,-.5366;1.4779,.0488,.0694;2.0082,1.2363,-.1568;1.9579,-1.1512,.3276;3.4253,1.2453,.3957;1.6668,1.9569,-.9041;3.3851,-1.3287,-.1842;1.5272,-1.8671,1.0312;4.137,.036,-.284;3.4312,1.1289,1.4904;3.9626,2.176,.1589;3.4316,-1.8515,-1.1514;3.8915,-1.9868,.5386;4.277,.2955,-1.3451;5.147,-.0788,.1407; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0276979769 24 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;26;28;9;10;11;12;13;14;15;16;17;18;19;20;25;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2821,-1.2163,-.9638;-1.3177,.0077,-.0244;-1.2865,-.1919,1.5066;-2.8504,-.2312,1.5177;-1.336,1.4359,-.6102;-2.9001,1.4045,-.5997;-2.8504,-.0248,-.0144;-2.8466,-1.2462,-.9611;-.797,-2.1029,-.5289;-.8154,-1.0267,-1.9422;-.7977,-1.1215,1.8356;-.8337,.6432,2.0617;-3.2874,-1.1854,1.8496;-3.3312,.5776,2.0888;-.8791,1.5244,-1.6079;-.8786,2.1949,.042;-3.3726,1.476,-1.5912;-3.3736,2.1514,.0555;-3.3156,-1.065,-1.9402;-3.2931,-2.158,-.5358;1.4886,.05,.0719;2.0203,1.2358,-.1559;1.9707,-1.1502,.3313;3.438,1.246,.3953;1.6776,1.9569,-.9018;3.3958,-1.3287,-.188;1.5424,-1.8654,1.0388;4.1501,.036,-.2826;3.4444,1.1315,1.4901;3.975,2.1765,.1568;3.4319,-1.8407,-1.1661;3.9079,-2.0006,.5239;4.2933,.2961,-1.3429;5.1587,-.0801,.1445; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0275913747 25 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;26;28;9;10;11;12;13;14;15;16;17;18;19;20;25;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2911,-1.2168,-.9641;-1.3275,.007,-.0243;-1.2954,-.1932,1.5065;-2.8597,-.2311,1.5175;-1.3436,1.4354,-.6102;-2.908,1.4049,-.6001;-2.8602,-.0244,-.0146;-2.8559,-1.246,-.9611;-.8066,-2.104,-.53;-.8254,-1.0273,-1.9429;-.8073,-1.1234,1.8351;-.8426,.6411,2.0626;-3.2982,-1.1847,1.8492;-3.3399,.5782,2.0884;-.8869,1.5238,-1.608;-.8865,2.1948,.0418;-3.3804,1.4766,-1.5916;-3.3815,2.1521,.0549;-3.3253,-1.0651,-1.9401;-3.303,-2.1574,-.5354;1.5,.0501,.0742;2.0322,1.2359,-.1547;1.9825,-1.1498,.3304;3.451,1.2463,.3939;1.6872,1.9589,-.8973;3.407,-1.3276,-.1886;1.5567,-1.8642,1.0404;4.1629,.0356,-.2834;3.4602,1.1332,1.4888;3.9874,2.1765,.1531;3.4491,-1.8456,-1.156;3.9139,-1.9886,.5282;4.3111,.2953,-1.3434;5.1698,-.082,.1483; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0293632025 1 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;26;28;9;10;11;12;13;14;15;16;17;18;19;20;25;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1229,-1.1989,-.9538;-.9245,.0184,-.0158;-1.1443,-.1798,1.5088;-2.6886,-.2277,1.4909;-1.1896,1.4339,-.5858;-2.7343,1.3775,-.5826;-2.7425,-.0296,-.015;-2.6704,-1.2249,-.9451;-.6506,-2.1004,-.5358;-.668,-1.0194,-1.94;-.6712,-1.1033,1.8738;-.7152,.6601,2.076;-3.119,-1.1864,1.8179;-3.1817,.5785,2.0552;-.7461,1.5582,-1.5855;-.7592,2.204,.0728;-3.1938,1.4469,-1.58;-3.2198,2.1178,.0712;-3.136,-1.0432,-1.9255;-3.1107,-2.1396,-.52;1.1433,.0417,.0223;1.7924,1.2286,-.1354;1.7407,-1.153,.2616;3.2111,1.2198,.3786;1.4479,2.0283,-.7958;3.2035,-1.3152,-.0998;1.2535,-1.9617,.8168;3.9201,.0364,-.3209;3.2374,1.0755,1.4729;3.7374,2.1612,.1603;3.3406,-1.961,-.9853;3.6805,-1.8597,.7343;3.9605,.2634,-1.3986;4.9652,-.0417,.0202; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0293433677 2 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;26;28;9;10;11;12;13;14;15;16;17;18;19;20;25;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1231,-1.197,-.9524;-.8925,.0193,-.0155;-1.1445,-.1795,1.5064;-2.6885,-.2274,1.4882;-1.1895,1.4316,-.5849;-2.7339,1.3749,-.5816;-2.763,-.0302,-.0149;-2.6702,-1.2228,-.9434;-.6533,-2.1002,-.5358;-.6703,-1.0182,-1.9395;-.6727,-1.1033,1.8723;-.7174,.6602,2.0753;-3.1168,-1.1864,1.8169;-3.1792,.579,2.0542;-.7477,1.5567,-1.5852;-.762,2.2038,.0727;-3.1914,1.4461,-1.5798;-3.2172,2.1169,.0718;-3.1336,-1.0422,-1.925;-3.1083,-2.1388,-.5191;1.1268,.0414,.0216;1.7943,1.2287,-.1354;1.7428,-1.1528,.2619;3.2116,1.2193,.3765;1.4417,2.0375,-.7805;3.2038,-1.3147,-.0972;1.2491,-1.9697,.8001;3.9208,.0363,-.3209;3.2355,1.0753,1.4713;3.7386,2.1605,.1595;3.3362,-1.9604,-.9839;3.6856,-1.8607,.7333;3.9605,.2625,-1.3988;4.966,-.0418,.0193; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0293242228 3 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;26;28;9;10;11;12;13;14;15;16;17;18;19;20;25;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1229,-1.195,-.9508;-.8609,.0201,-.0152;-1.1443,-.1792,1.5038;-2.6883,-.2271,1.485;-1.1891,1.4292,-.584;-2.7334,1.3719,-.5805;-2.7849,-.0307,-.0146;-2.6698,-1.2203,-.9414;-.6559,-2.1003,-.536;-.6724,-1.0174,-1.9392;-.6741,-1.1033,1.8713;-.7194,.6602,2.0749;-3.1141,-1.1864,1.8162;-3.1762,.5794,2.0534;-.749,1.5557,-1.585;-.7647,2.204,.0723;-3.1885,1.4455,-1.5797;-3.2141,2.1162,.0724;-3.1307,-1.0415,-1.9247;-3.1054,-2.1382,-.5184;1.1116,.0412,.021;1.7955,1.2285,-.1354;1.7443,-1.1523,.2623;3.212,1.2187,.3745;1.4358,2.0458,-.7655;3.2041,-1.3142,-.0948;1.2455,-1.9767,.784;3.9214,.0362,-.3209;3.2337,1.0752,1.4697;3.7392,2.1599,.1587;3.3318,-1.9597,-.9825;3.6895,-1.8616,.7325;3.9606,.2617,-1.3989;4.9668,-.0417,.0186; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0293057694 4 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;26;28;9;10;11;12;13;14;15;16;17;18;19;20;25;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1225,-1.1928,-.9491;-.8296,.0209,-.015;-1.1437,-.1788,1.501;-2.6879,-.2267,1.4815;-1.1883,1.4266,-.583;-2.7327,1.3686,-.5793;-2.8076,-.0312,-.0144;-2.6692,-1.2175,-.9393;-.6586,-2.1007,-.5367;-.6745,-1.017,-1.9392;-.6755,-1.1033,1.8709;-.7215,.6599,2.0751;-3.111,-1.1863,1.8158;-3.1728,.5797,2.0529;-.7505,1.5552,-1.5849;-.7675,2.2046,.0718;-3.1853,1.4451,-1.5796;-3.2106,2.1157,.0727;-3.1275,-1.041,-1.9244;-3.1021,-2.1376,-.5179;1.0971,.041,.0205;1.7962,1.2279,-.1354;1.7451,-1.1516,.2627;3.2123,1.218,.3725;1.43,2.054,-.7501;3.2043,-1.3134,-.0925;1.2422,-1.9835,.768;3.9221,.0361,-.321;3.2319,1.075,1.4681;3.7393,2.1593,.1575;3.3274,-1.9591,-.981;3.6928,-1.8624,.732;3.9607,.2607,-1.3991;4.9674,-.0416,.018; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0292888356 5 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;26;28;9;10;11;12;13;14;15;16;17;18;19;20;25;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1217,-1.1903,-.9473;-.7986,.0217,-.0148;-1.1428,-.1785,1.498;-2.6874,-.2262,1.4778;-1.1872,1.4238,-.5819;-2.7318,1.3651,-.5779;-2.8307,-.0318,-.0141;-2.6685,-1.2145,-.937;-.6614,-2.1014,-.5376;-.6767,-1.017,-1.9393;-.6771,-1.1032,1.8709;-.7236,.6595,2.0757;-3.1075,-1.1862,1.8154;-3.1689,.5799,2.0525;-.7521,1.5551,-1.5848;-.7704,2.2055,.0711;-3.1816,1.4448,-1.5794;-3.2066,2.1153,.0729;-3.1238,-1.0406,-1.9241;-3.0984,-2.1371,-.5176;1.0832,.0408,.02;1.7961,1.2271,-.1354;1.7454,-1.1505,.263;3.2126,1.2171,.3705;1.4241,2.0621,-.7342;3.2044,-1.3125,-.0902;1.2392,-1.9902,.7517;3.9227,.036,-.3211;3.2303,1.0749,1.4664;3.7389,2.1588,.1561;3.3229,-1.9583,-.9794;3.6953,-1.863,.7317;3.9608,.2595,-1.3994;4.9682,-.0414,.0175; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0292742072 6 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;26;28;9;10;11;12;13;14;15;16;17;18;19;20;25;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1206,-1.1875,-.9452;-.768,.0225,-.0146;-1.1416,-.1781,1.4946;-2.6866,-.2258,1.4737;-1.1857,1.4206,-.5807;-2.7308,1.3613,-.5765;-2.8541,-.0323,-.0139;-2.6676,-1.2113,-.9346;-.6645,-2.1022,-.5388;-.6792,-1.0174,-1.9395;-.6789,-1.103,1.8713;-.726,.659,2.0765;-3.1035,-1.1859,1.8152;-3.1646,.58,2.0522;-.7539,1.5554,-1.5847;-.7735,2.2066,.0701;-3.1776,1.4447,-1.5792;-3.2021,2.115,.073;-3.1198,-1.0403,-1.9237;-3.0941,-2.1366,-.5174;1.0699,.0407,.0195;1.7955,1.2259,-.1353;1.7451,-1.1493,.2632;3.2126,1.2161,.3684;1.4182,2.0703,-.7175;3.2044,-1.3115,-.0878;1.2364,-1.9969,.7352;3.9235,.0358,-.3212;3.2289,1.0747,1.4646;3.7381,2.1583,.1544;3.3184,-1.9575,-.9776;3.6973,-1.8634,.7318;3.9611,.2582,-1.3997;4.969,-.0411,.017; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0292625471 7 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;26;28;9;10;11;12;13;14;15;16;17;18;19;20;25;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1191,-1.1844,-.9429;-.7379,.0232,-.0144;-1.14,-.1777,1.4909;-2.6858,-.2253,1.4694;-1.1838,1.417,-.5793;-2.7296,1.3572,-.575;-2.8777,-.0329,-.0136;-2.6665,-1.2078,-.9319;-.6678,-2.1032,-.5403;-.6819,-1.018,-1.9398;-.681,-1.1028,1.8719;-.7286,.6583,2.0776;-3.0991,-1.1855,1.815;-3.1598,.58,2.052;-.7559,1.5559,-1.5846;-.7768,2.2079,.069;-3.1731,1.4446,-1.5789;-3.1972,2.1148,.0729;-3.1153,-1.0401,-1.9233;-3.0894,-2.1361,-.5173;1.057,.0407,.0191;1.7941,1.2245,-.1351;1.7442,-1.1477,.2634;3.2125,1.2149,.3663;1.412,2.0784,-.7;3.2043,-1.3102,-.0854;1.2337,-2.0036,.7183;3.9243,.0355,-.3213;3.2276,1.0744,1.4627;3.7368,2.1578,.1524;3.3139,-1.9567,-.9755;3.6987,-1.8636,.7323;3.9613,.2566,-1.4001;4.9699,-.0408,.0165; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0292545708 8 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;26;28;9;10;11;12;13;14;15;16;17;18;19;20;25;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1172,-1.181,-.9403;-.7085,.0239,-.0142;-1.1379,-.1772,1.4867;-2.6847,-.2247,1.4648;-1.1814,1.4131,-.5778;-2.7282,1.3528,-.5733;-2.9015,-.0334,-.0134;-2.6654,-1.204,-.9291;-.6713,-2.1043,-.5419;-.6848,-1.0187,-1.9401;-.6833,-1.1025,1.8728;-.7313,.6574,2.0788;-3.0942,-1.1851,1.815;-3.1545,.5799,2.0519;-.7582,1.5567,-1.5845;-.7804,2.2093,.0677;-3.168,1.4446,-1.5785;-3.1917,2.1146,.0727;-3.1102,-1.04,-1.9229;-3.0841,-2.1356,-.5174;1.0447,.0407,.0187;1.7921,1.2228,-.1348;1.7428,-1.146,.2634;3.2122,1.2136,.3639;1.4054,2.0866,-.6813;3.2039,-1.3087,-.0829;1.231,-2.0102,.7007;3.9252,.0352,-.3215;3.2266,1.0741,1.4606;3.7349,2.1573,.15;3.3094,-1.9559,-.9731;3.6994,-1.8636,.7332;3.9617,.2547,-1.4007;4.9709,-.0404,.0161; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0292509385 9 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;26;28;9;10;11;12;13;14;15;16;17;18;19;20;25;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1148,-1.1771,-.9375;-.6799,.0246,-.0141;-1.1353,-.1767,1.4821;-2.6836,-.2241,1.4599;-1.1785,1.4087,-.5762;-2.7267,1.348,-.5716;-2.9256,-.0339,-.0132;-2.6641,-1.1999,-.926;-.675,-2.1053,-.5436;-.6878,-1.0196,-1.9404;-.6857,-1.1022,1.8737;-.7342,.6566,2.0801;-3.0887,-1.1846,1.815;-3.1485,.5797,2.0519;-.7606,1.5576,-1.5844;-.7841,2.2107,.0664;-3.1624,1.4447,-1.5781;-3.1855,2.1145,.0723;-3.1046,-1.0399,-1.9225;-3.0782,-2.1351,-.5176;1.0332,.0408,.0184;1.7894,1.2208,-.1343;1.7408,-1.1441,.2633;3.2115,1.212,.3613;1.3981,2.0947,-.6611;3.2033,-1.307,-.0802;1.2282,-2.0167,.6825;3.9262,.0348,-.3218;3.2257,1.0738,1.4583;3.7323,2.1567,.147;3.3049,-1.955,-.9703;3.6993,-1.8632,.7347;3.9622,.2524,-1.4013;4.9718,-.0399,.0158; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0292524977 10 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;26;28;9;10;11;12;13;14;15;16;17;18;19;20;25;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1118,-1.1728,-.9342;-.6525,.0253,-.014;-1.1321,-.1761,1.4769;-2.6822,-.2235,1.4545;-1.1749,1.4037,-.5743;-2.7249,1.3429,-.5697;-2.9499,-.0345,-.013;-2.6626,-1.1955,-.9227;-.6787,-2.1062,-.5453;-.6908,-1.0203,-1.9406;-.6881,-1.1019,1.8745;-.737,.6556,2.0812;-3.0824,-1.1841,1.815;-3.1417,.5795,2.052;-.7629,1.5584,-1.5842;-.7878,2.2119,.0651;-3.1559,1.4449,-1.5778;-3.1785,2.1146,.0718;-3.0982,-1.0399,-1.9221;-3.0714,-2.1346,-.5178;1.0225,.041,.0181;1.786,1.2187,-.1334;1.7382,-1.142,.2629;3.2105,1.2103,.3583;1.3899,2.103,-.6389;3.2024,-1.3051,-.0772;1.225,-2.0232,.6632;3.9272,.0344,-.3221;3.225,1.0734,1.4557;3.7289,2.1561,.1435;3.3003,-1.9542,-.967;3.6984,-1.8623,.7369;3.9629,.2497,-1.4021;4.9728,-.0393,.0156; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0292600711 11 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;26;28;9;10;11;12;13;14;15;16;17;18;19;20;25;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1081,-1.1678,-.9306;-.6269,.026,-.014;-1.1282,-.1754,1.4711;-2.6806,-.2228,1.4488;-1.1706,1.3981,-.5722;-2.723,1.3373,-.5676;-2.9746,-.035,-.0127;-2.661,-1.1907,-.919;-.6822,-2.1066,-.5468;-.6937,-1.0206,-1.9405;-.6904,-1.1016,1.8748;-.7396,.6547,2.0818;-3.0753,-1.1835,1.8152;-3.134,.5792,2.0523;-.765,1.5589,-1.5838;-.7914,2.2126,.0639;-3.1487,1.4452,-1.5774;-3.1706,2.1147,.0712;-3.0909,-1.04,-1.9216;-3.0638,-2.1341,-.5182;1.0133,.0412,.0178;1.7819,1.2164,-.1321;1.7351,-1.1399,.2622;3.209,1.2083,.3549;1.3803,2.1113,-.6142;3.201,-1.3028,-.074;1.2212,-2.0295,.6426;3.9282,.0338,-.3226;3.2246,1.0731,1.4526;3.7245,2.1555,.1391;3.2957,-1.9537,-.9628;3.6964,-1.8608,.74;3.9638,.2463,-1.403;4.9737,-.0387,.0157; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0292743140 12 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;26;28;9;10;11;12;13;14;15;16;17;18;19;20;25;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1037,-1.1622,-.9265;-.6038,.0267,-.0141;-1.1235,-.1747,1.4645;-2.6788,-.2221,1.4426;-1.1656,1.3917,-.5698;-2.7207,1.3313,-.5654;-2.9997,-.0356,-.0125;-2.6591,-1.1855,-.9151;-.6854,-2.1064,-.5478;-.6961,-1.0202,-1.94;-.6922,-1.1012,1.8743;-.7416,.6538,2.0816;-3.0672,-1.1828,1.8154;-3.1253,.5788,2.0527;-.7666,1.5586,-1.5831;-.7947,2.2124,.0632;-3.1403,1.4454,-1.5771;-3.1617,2.115,.0703;-3.0827,-1.0402,-1.9212;-3.0552,-2.1336,-.5187;1.0061,.0416,.0176;1.7769,1.2141,-.1302;1.7315,-1.1379,.2612;3.2069,1.2061,.3509;1.3689,2.1198,-.5861;3.1991,-1.3002,-.0702;1.2165,-2.0355,.6204;3.9292,.0331,-.3232;3.2243,1.073,1.4489;3.7191,2.1548,.1336;3.2913,-1.9536,-.9575;3.6931,-1.8584,.7445;3.965,.2422,-1.4043;4.9743,-.038,.0162; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0292960481 13 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;26;28;9;10;11;12;13;14;15;16;17;18;19;20;25;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0987,-1.1556,-.9218;-.5841,.0273,-.0143;-1.1182,-.1738,1.4569;-2.6766,-.2213,1.4361;-1.1598,1.3843,-.5671;-2.718,1.3249,-.5631;-3.0247,-.0361,-.0123;-2.6569,-1.18,-.9109;-.6877,-2.1049,-.5479;-.6978,-1.0185,-1.9386;-.693,-1.1007,1.8723;-.7427,.6531,2.0799;-3.0581,-1.1822,1.8157;-3.1155,.5783,2.0532;-.7671,1.557,-1.5819;-.7973,2.2109,.063;-3.1309,1.4456,-1.5768;-3.1517,2.1153,.0693;-3.0735,-1.0403,-1.9208;-3.0456,-2.1331,-.5192;1.0013,.0421,.0174;1.7714,1.2122,-.1274;1.7275,-1.1362,.2594;3.2041,1.2039,.3459;1.3552,2.1287,-.5537;3.1965,-1.2975,-.0658;1.2103,-2.0414,.5959;3.9298,.0322,-.324;3.2245,1.0733,1.4444;3.7125,2.1541,.1265;3.2874,-1.9544,-.9506;3.6884,-1.8547,.7509;3.9665,.2368,-1.4059;4.9744,-.0373,.0172; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0293248068 14 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;26;28;9;10;11;12;13;14;15;16;17;18;19;20;25;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0932,-1.1481,-.9166;-.5685,.0279,-.0146;-1.1122,-.1729,1.4481;-2.674,-.2206,1.4294;-1.1535,1.376,-.564;-2.715,1.3184,-.5609;-3.0487,-.0366,-.012;-2.6545,-1.1742,-.9066;-.6888,-2.1016,-.5469;-.6982,-1.015,-1.9362;-.6925,-1.1002,1.868;-.7422,.6526,2.0763;-3.048,-1.1815,1.816;-3.1048,.5778,2.0539;-.7662,1.5537,-1.5799;-.7986,2.2073,.0638;-3.1205,1.4457,-1.5766;-3.1408,2.1158,.068;-3.0635,-1.0403,-1.9203;-3.0351,-2.1326,-.5198;.999,.0426,.0173;1.7652,1.2111,-.123;1.7233,-1.1354,.2565;3.2007,1.2019,.3397;1.3389,2.1374,-.5166;3.1932,-1.2948,-.0604;1.2027,-2.0466,.5696;3.9297,.0309,-.325;3.2254,1.0748,1.4388;3.7051,2.1534,.1172;3.2849,-1.957,-.9411;3.6821,-1.8492,.7602;3.968,.2299,-1.408;4.9735,-.0365,.0189; 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def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0293928068 16 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;26;28;9;10;11;12;13;14;15;16;17;18;19;20;25;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0826,-1.132,-.9068;-.5491,.0287,-.0154;-1.1,-.1717,1.4296;-2.6673,-.2195,1.4183;-1.1412,1.3589,-.558;-2.7079,1.3068,-.5574;-3.0841,-.0372,-.0112;-2.6488,-1.1638,-.8992;-.6863,-2.0906,-.543;-.6948,-1.0027,-1.9295;-.6866,-1.1001,1.8531;-.7353,.6512,2.0641;-3.0275,-1.1809,1.8161;-3.0827,.5763,2.0558;-.7588,1.5431,-1.5743;-.7974,2.1952,.0686;-3.0995,1.4444,-1.577;-3.1193,2.1167,.0646;-3.0442,-1.0394,-1.9191;-3.0139,-2.1312,-.5208;.998,.0434,.0168;1.7511,1.2138,-.106;1.7141,-1.138,.2437;3.1932,1.2017,.3223;1.2998,2.1559,-.4256;3.186,-1.2919,-.0438;1.1843,-2.0568,.5115;3.9242,.0265,-.3288;3.2354,1.0885,1.4231;3.6905,2.1534,.0848;3.2931,-1.9749,-.9068;3.6633,-1.8272,.7966;3.9663,.2079,-1.4148;4.966,-.0345,.0216; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0294128258 17 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;26;28;9;10;11;12;13;14;15;16;17;18;19;20;25;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.079,-1.127,-.9052;-.5457,.0287,-.0157;-1.0951,-.1722,1.4243;-2.6633,-.2194,1.4158;-1.1372,1.3544,-.5564;-2.7043,1.3037,-.5571;-3.0894,-.0371,-.0106;-2.6458,-1.1608,-.8973;-.6847,-2.0873,-.5439;-.693,-.9973,-1.9285;-.6828,-1.1012,1.8472;-.7306,.6495,2.0605;-3.0199,-1.1809,1.8161;-3.074,.5758,2.0567;-.7542,1.5406,-1.5722;-.7972,2.1916,.071;-3.092,1.4425,-1.5778;-3.112,2.1172,.0623;-3.0382,-1.0386,-1.9185;-3.0061,-2.1305,-.5208;.9981,.0435,.0163;1.744,1.2175,-.0925;1.7089,-1.1418,.2319;3.191,1.2051,.3121;1.2829,2.1665,-.3746;3.1835,-1.2928,-.0312;1.173,-2.0655,.4764;3.9175,.0233,-.3319;3.2487,1.1055,1.4141;3.6857,2.1542,.0582;3.308,-1.9933,-.8782;3.6518,-1.808,.8277;3.9559,.1928,-1.4201;4.9605,-.033,.0157; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0294320231 18 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;26;28;9;10;11;12;13;14;15;16;17;18;19;20;25;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0771,-1.124,-.9063;-.5392,.0288,-.0163;-1.0919,-.1739,1.4218;-2.6596,-.2201,1.4153;-1.1348,1.3532,-.5549;-2.7014,1.3031,-.557;-3.0901,-.037,-.0102;-2.6433,-1.1593,-.8974;-.6808,-2.0836,-.5465;-.6902,-.9914,-1.9289;-.6786,-1.104,1.8412;-.7242,.6464,2.0578;-3.0166,-1.1816,1.8155;-3.0697,.5745,2.0576;-.749,1.5404,-1.5695;-.7942,2.188,.0746;-3.0884,1.4409,-1.5783;-3.1101,2.1176,.0604;-3.037,-1.0371,-1.9182;-3.003,-2.1297,-.5217;.9941,.0431,.0157;1.738,1.2207,-.0784;1.7037,-1.1464,.2178;3.1906,1.2091,.3023;1.2682,2.1702,-.3348;3.182,-1.2941,-.0171;1.1696,-2.0593,.4653;3.9099,.0202,-.3359;3.2668,1.1266,1.4053;3.6815,2.155,.0281;3.3325,-2.0159,-.8427;3.6372,-1.7818,.866;3.9385,.1778,-1.4265;4.9556,-.032,.0034; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0294038123 19 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;26;28;9;10;11;12;13;14;15;16;17;18;19;20;25;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0757,-1.1236,-.9073;-.551,.0285,-.0166;-1.0898,-.1745,1.4218;-2.6577,-.2196,1.4154;-1.1333,1.3534,-.5553;-2.7,1.3026,-.5581;-3.0876,-.0367,-.0098;-2.6421,-1.1592,-.8971;-.6847,-2.0877,-.5523;-.6927,-.9908,-1.9319;-.6781,-1.1055,1.8416;-.7239,.6445,2.0612;-3.0129,-1.1813,1.8167;-3.0644,.5758,2.0584;-.7482,1.5433,-1.5698;-.799,2.1916,.0746;-3.0846,1.4396,-1.5802;-3.1064,2.1189,.0586;-3.0345,-1.0375,-1.9184;-2.9987,-2.1302,-.5208;1.003,.0432,.0156;1.7365,1.2223,-.07;1.7031,-1.148,.2109;3.1912,1.2126,.2966;1.2528,2.1858,-.2798;3.1819,-1.2942,-.0064;1.1462,-2.097,.3969;3.9049,.0176,-.3391;3.279,1.144,1.3984;3.6807,2.1539,.005;3.3428,-2.0319,-.8134;3.6316,-1.7604,.8915;3.9198,.1658,-1.4311;4.9549,-.0305,-.0128; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0294308623 20 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;26;28;9;10;11;12;13;14;15;16;17;18;19;20;25;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0762,-1.1222,-.9087;-.5361,.0288,-.0167;-1.0891,-.1757,1.4209;-2.6557,-.2199,1.4155;-1.1333,1.3535,-.5545;-2.6986,1.3025,-.5585;-3.0883,-.0367,-.0097;-2.6411,-1.1586,-.8973;-.6828,-2.0849,-.5547;-.6916,-.9865,-1.9319;-.6756,-1.1072,1.8376;-.7201,.6424,2.0592;-3.0125,-1.181,1.8172;-3.0623,.5761,2.0586;-.7446,1.5436,-1.5673;-.7981,2.1888,.0772;-3.0833,1.4378,-1.5811;-3.1065,2.1196,.0564;-3.0354,-1.0376,-1.9181;-2.9973,-2.13,-.5205;.9929,.0423,.0152;1.7328,1.2249,-.0579;1.6982,-1.1541,.1965;3.1928,1.215,.2906;1.2517,2.1785,-.2558;3.1824,-1.2944,.0049;1.1572,-2.0732,.3998;3.9001,.0162,-.3426;3.2966,1.1615,1.3932;3.6771,2.1542,-.0185;3.3649,-2.0499,-.7825;3.6197,-1.7355,.9229;3.9008,.1552,-1.4366;4.9539,-.0294,-.0285; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0294226873 21 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;26;28;9;10;11;12;13;14;15;16;17;18;19;20;25;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0755,-1.1207,-.9115;-.5471,.0284,-.0177;-1.0873,-.1781,1.4201;-2.654,-.2204,1.4162;-1.1321,1.3543,-.5533;-2.6976,1.3034,-.559;-3.0862,-.0364,-.0095;-2.6408,-1.1587,-.8984;-.6791,-2.0822,-.5589;-.6913,-.9808,-1.9343;-.6741,-1.1116,1.8328;-.7153,.6385,2.0584;-3.014,-1.1808,1.8165;-3.0624,.5754,2.0581;-.7413,1.5459,-1.565;-.7966,2.187,.0815;-3.0835,1.4366,-1.5815;-3.1098,2.1188,.0548;-3.0388,-1.0364,-1.9175;-2.9989,-2.129,-.5212;1.0005,.0416,.0144;1.7318,1.2249,-.0475;1.6983,-1.1556,.1869;3.1953,1.2181,.2832;1.2357,2.1945,-.2055;3.183,-1.2946,.0195;1.153,-2.0769,.3842;3.8932,.0132,-.3489;3.3163,1.1765,1.384;3.6749,2.1539,-.0415;3.3906,-2.0675,-.744;3.6079,-1.7064,.9572;3.8777,.1435,-1.4438;4.9517,-.0295,-.05; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0294277268 22 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;26;28;9;10;11;12;13;14;15;16;17;18;19;20;25;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0754,-1.1191,-.9135;-.5365,.0284,-.0179;-1.0861,-.1801,1.4194;-2.653,-.2206,1.4157;-1.1315,1.3546,-.552;-2.6973,1.3028,-.5588;-3.0852,-.0361,-.0093;-2.6406,-1.1577,-.8984;-.6784,-2.0824,-.565;-.6924,-.977,-1.9367;-.6736,-1.1149,1.8299;-.7114,.634,2.0595;-3.0132,-1.181,1.8163;-3.0601,.5753,2.0589;-.7389,1.5495,-1.5625;-.7959,2.1858,.0851;-3.0819,1.4357,-1.582;-3.1097,2.1194,.0539;-3.0396,-1.0354,-1.9175;-2.9978,-2.1288,-.5217;.9929,.0412,.0149;1.7281,1.2284,-.0349;1.6958,-1.1575,.1789;3.1967,1.2206,.2771;1.2547,2.1593,-.2168;3.1841,-1.2925,.0327;1.1341,-2.1044,.3297;3.8885,.0112,-.3543;3.3328,1.1887,1.3766;3.6725,2.1538,-.0621;3.4073,-2.084,-.7076;3.5974,-1.6772,.9884;3.8571,.1307,-1.4511;4.9507,-.0278,-.0695; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0294476280 23 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;26;28;9;10;11;12;13;14;15;16;17;18;19;20;25;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.071,-1.1172,-.914;-.5382,.0285,-.018;-1.0814,-.181,1.4183;-2.6603,-.2203,1.4115;-1.127,1.3545,-.5505;-2.7044,1.2988,-.5573;-3.0684,-.0357,-.0091;-2.648,-1.1542,-.8959;-.6834,-2.0871,-.5704;-.6987,-.9737,-1.9418;-.6776,-1.1204,1.8291;-.7134,.6327,2.0639;-3.0097,-1.1841,1.815;-3.055,.5795,2.0588;-.7415,1.5546,-1.5632;-.8013,2.1882,.0907;-3.0775,1.4331,-1.585;-3.106,2.1207,.057;-3.0364,-1.0323,-1.9197;-2.993,-2.1302,-.5184;.998,.0404,.0162;1.7286,1.2237,-.0333;1.6904,-1.1619,.1699;3.1957,1.2224,.2743;1.2332,2.1903,-.1855;3.1825,-1.2904,.0417;1.1397,-2.0962,.3111;3.8855,.0108,-.3566;3.3467,1.1976,1.3729;3.6673,2.1541,-.0763;3.4218,-2.0973,-.6751;3.5897,-1.649,1.0119;3.8369,.1218,-1.454;4.9521,-.0257,-.0874; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0294977606 24 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;26;28;9;10;11;12;13;14;15;16;17;18;19;20;25;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0671,-1.1145,-.9155;-.5372,.0287,-.0187;-1.0758,-.1828,1.4158;-2.6654,-.2198,1.4076;-1.1224,1.354,-.5486;-2.7098,1.2952,-.5558;-3.0481,-.0351,-.009;-2.6542,-1.1511,-.8932;-.684,-2.0839,-.5709;-.7006,-.9688,-1.9438;-.6771,-1.124,1.8249;-.7129,.6326,2.0607;-3.0119,-1.1844,1.8081;-3.0551,.5832,2.0513;-.7419,1.5536,-1.5625;-.8017,2.1862,.0949;-3.0782,1.4254,-1.5844;-3.1082,2.1144,.0611;-3.0399,-1.0259,-1.9162;-2.9941,-2.1254,-.5112;1.0049,.0383,.0167;1.7206,1.2302,-.0206;1.686,-1.1674,.1595;3.1944,1.2247,.2679;1.2355,2.175,-.202;3.1799,-1.2894,.0557;1.1335,-2.0989,.2955;3.8783,.0087,-.3626;3.3552,1.2009,1.3658;3.6633,2.1554,-.0862;3.433,-2.1026,-.6494;3.5839,-1.6346,1.0294;3.826,.1142,-1.4591;4.9459,-.0263,-.0964; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0295244658 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= 309 309 309 309 309 MxSgAt= 34 MxSgA2= 34. 25 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;26;28;9;10;11;12;13;14;15;16;17;18;19;20;25;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0646,-1.1109,-.9205;-.5306,.0276,-.021;-1.0699,-.1873,1.4124;-2.6639,-.2205,1.4078;-1.1182,1.3543,-.5456;-2.7091,1.2964,-.5543;-3.0406,-.0345,-.0085;-2.6551,-1.1506,-.8941;-.6818,-2.0793,-.5772;-.7019,-.9627,-1.9488;-.6733,-1.1294,1.8189;-.7076,.6279,2.0561;-3.0191,-1.1828,1.8024;-3.0553,.5865,2.043;-.7407,1.5565,-1.5593;-.8,2.1831,.1009;-3.0826,1.4196,-1.5804;-3.1139,2.1078,.0664;-3.0515,-1.0215,-1.9109;-2.9976,-2.1191,-.5035;.9986,.0374,.0154;1.7185,1.231,-.0125;1.687,-1.1693,.1532;3.192,1.2273,.2591;1.2135,2.1917,-.1769;3.1777,-1.289,.0733;1.1321,-2.0962,.2895;3.8673,.0055,-.3691;3.3642,1.2016,1.3543;3.6588,2.1574,-.097;3.4532,-2.1117,-.6119;3.5743,-1.6065,1.0603;3.8062,.0991,-1.4664;4.9353,-.0279,-.108; 1 open 1 0 1 -544.607026624709 -544.663149446370 -0.056122821661 -544.720204414340 -0.057054967970 -544.738926628737 -0.018722214396 -544.742072466969 -0.003145838233 -544.744562933110 -0.002490466141 -544.745371660685 -0.000808727575 -544.745690698816 -0.000319038131 -544.745832987560 -0.000142288744 -544.745948812467 -0.000115824907 -544.746018125439 -0.000069312972 -544.746054839979 -0.000036714539 -544.746071883269 -0.000017043290 -544.746079991082 -0.000008107813 -544.746081195339 -0.000001204257 -544.746062241856 0.000018953483 -544.746062774511 -0.000000532655 -544.746062795328 -0.000000020817 -544.746062807670 -0.000000012342 -544.746062813227 -0.000000005557 -544.746062815925 -0.000000002698 -544.746062818085 -0.000000002160 -544.746062819407 -0.000000001322 -544.746062820624 -0.000000001218 -544.746062822010 -0.000000001385 -544.746062822571 -0.000000000561 -544.746062822706 -0.000000000135 -544.746062822736 -0.000000000030 -544.746062822738 -0.000000000002 -544.746062823 29 0.3430 5.380526655473e+02 -3.088233209773e+03 1.090519211451e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719261144 LenY= 68719164603 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.3430 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10210 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=3950422234. 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= 43956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 99 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 3.15D-01 2.76D-01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 2.66D-02 5.10D-02. 99 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 1.26D-03 9.20D-03. 99 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 3.06D-05 1.36D-03. 99 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 4.13D-07 8.07D-05. 99 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 3.74D-09 6.26D-06. 99 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 3.21D-11 4.38D-07. 48 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 2.66D-13 4.31D-08. 10 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 2.02D-15 3.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.14D-15 Solved reduced A of dimension 751 with 105 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 232.403 1.240 171.731 2.097 -7.361 140.466 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C C C C C C C C H H H H H H H H H H H H C C C C H C H C H H H H H H 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 13 13 13 13 1 13 1 13 1 1 1 1 1 1 0.06724 -0.00755 0.06642 -0.02441 0.06105 -0.02295 0.11300 -0.02227 0.00019 0.00003 -0.00005 -0.00004 0.00106 0.00118 0.00012 0.00027 0.00117 0.00108 0.00123 0.00103 0.22095 -0.07516 -0.06290 0.02923 0.00772 0.02949 0.00765 -0.03433 -0.00415 0.00034 -0.00589 -0.00498 0.00014 -0.00212 37.79700 -4.24620 37.33180 -13.72028 34.31786 -12.89777 63.51917 -12.51874 0.42874 0.07733 -0.11335 -0.08422 2.37605 2.62760 0.26619 0.61189 2.60779 2.41902 2.74700 2.29799 124.19412 -42.24502 -35.35433 16.42819 17.26042 16.57385 17.09889 -19.29635 -9.27152 0.75430 -13.15435 -11.13927 0.32217 -4.73211 13.48691 -1.51515 13.32091 -4.89574 12.24547 -4.60224 22.66522 -4.46700 0.15299 0.02759 -0.04045 -0.03005 0.84783 0.93759 0.09498 0.21834 0.93052 0.86317 0.98020 0.81998 44.31555 -15.07408 -12.61530 5.86199 6.15895 5.91396 6.10131 -6.88542 -3.30831 0.26915 -4.69380 -3.97477 0.11496 -1.68853 12.60772 -1.41638 12.45255 -4.57659 11.44721 -4.30223 21.18772 -4.17580 0.14301 0.02580 -0.03781 -0.02809 0.79257 0.87647 0.08879 0.20410 0.86986 0.80690 0.91630 0.76653 41.42670 -14.09142 -11.79294 5.47985 5.75745 5.52844 5.70358 -6.43657 -3.09265 0.25161 -4.38782 -3.71566 0.10746 -1.57846 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 0.004459 -0.135990 0.003971 -0.003369 0.004053 -0.002066 0.413873 -0.001755 -0.003900 -0.000564 -0.001494 -0.000703 -0.002373 -0.002305 -0.001524 -0.004276 -0.002283 -0.002393 -0.002290 -0.002463 0.227734 0.061146 0.089852 0.012354 0.013108 0.013343 0.008651 -0.005120 -0.000209 -0.002965 -0.001329 -0.002242 0.000364 -0.002320 0.002661 0.066452 -0.019302 0.000513 0.010477 0.001621 -0.206906 0.001106 0.003809 -0.001678 0.001611 -0.000523 -0.001361 -0.002684 -0.000132 0.003481 0.001687 0.005226 -0.000531 0.004515 -0.224853 0.132514 0.147778 -0.007763 -0.000630 -0.004483 -0.000482 -0.003890 -0.000639 0.001547 0.000278 0.000011 0.001596 0.001203 -0.007120 0.069538 0.015331 0.002856 -0.014530 0.000445 -0.206967 0.000649 0.000091 0.002242 -0.000117 0.001226 0.003734 0.004989 0.001656 0.000795 0.000596 -0.002833 0.002820 -0.002052 -0.002881 -0.193659 -0.237630 -0.004592 -0.012478 -0.008860 -0.008168 0.009010 0.000847 0.001418 0.001051 0.002231 -0.001960 0.001117 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 -0.014622 -0.004952 -0.001985 0.000454 0.018191 -0.003044 0.015534 0.002798 -0.003349 -0.000284 -0.001291 0.000783 0.000104 0.000108 0.001106 0.003296 -0.001106 -0.001207 0.000806 0.000701 -0.004296 0.107787 -0.073676 0.002313 0.017481 -0.006749 -0.019569 0.012537 0.000778 -0.001398 0.000951 0.001305 0.001167 0.000043 -0.012399 0.002484 0.019422 -0.002953 -0.007992 0.001011 -0.002305 0.001741 -0.001334 -0.003532 0.002719 0.003046 -0.000809 -0.001002 -0.003228 -0.000121 0.000408 0.000374 0.000526 0.000496 0.008244 0.217718 -0.183851 0.009548 -0.002031 -0.009535 0.004764 0.007221 -0.002926 -0.000697 0.002616 -0.000248 0.002480 -0.000797 0.017008 0.000614 -0.006949 -0.000363 -0.014309 -0.000693 -0.000216 0.000989 -0.000776 0.001060 -0.002249 0.002755 -0.003334 0.001507 -0.001526 0.001299 -0.004069 -0.000443 0.003763 0.002514 0.047130 -0.156344 -0.131726 -0.000444 0.012263 -0.000295 0.008890 -0.003887 -0.000220 -0.001547 -0.000620 0.000568 -0.000451 -0.000138 0.0781 -0.5655 0.8211 0.7949 0.5324 0.291 -0.6017 0.6299 0.4911 -0.02 -0.0099 0.0299 -2.686 -1.325 4.011 -0.958 -0.473 1.431 -0.896 -0.442 1.338 1 C 13 0.9996 0.0245 -0.0121 -0.0262 0.984 -0.176 0.0076 0.1763 0.9843 -0.1361 0.0665 0.0697 -18.269 8.92 9.349 -6.519 3.183 3.336 -6.094 2.975 3.118 2 C 13 -0.1167 0.9619 0.2474 0.8007 0.2385 -0.5496 0.5876 -0.134 0.798 -0.0208 -0.01 0.0308 -2.798 -1.335 4.133 -0.998 -0.476 1.475 -0.933 -0.445 1.379 3 C 13 0.9286 -0.0568 0.3668 9.0E-4 0.9886 0.1508 -0.3712 -0.1397 0.918 -0.0046 5.0E-4 0.0041 -0.612 0.061 0.551 -0.218 0.022 0.197 -0.204 0.021 0.184 4 C 13 -0.0167 0.4214 0.9067 0.8089 -0.5273 0.26 0.5877 0.7378 -0.3321 -0.021 -0.0104 0.0314 -2.822 -1.392 4.214 -1.007 -0.497 1.504 -0.941 -0.464 1.406 5 C 13 0.8734 0.4693 -0.1299 -0.0458 0.3448 0.9376 -0.4848 0.8129 -0.3226 -0.0039 1.0E-4 0.0037 -0.517 0.019 0.498 -0.184 0.007 0.178 -0.172 0.006 0.166 6 C 13 -0.0217 0.9241 0.3815 0.013 -0.3813 0.9244 0.9997 0.025 -0.0037 -0.2074 -0.2069 0.4143 -27.826 -27.765 55.591 -9.929 -9.907 19.836 -9.282 -9.262 18.543 7 C 13 0.8598 -0.4501 -0.2413 -0.0542 -0.5502 0.8333 0.5078 0.7033 0.4974 -0.0037 -1.0E-4 0.0038 -0.498 -0.016 0.513 -0.178 -0.006 0.183 -0.166 -0.005 0.171 8 C 13 0.9022 0.344 0.2601 -0.2628 -0.0398 0.964 -0.342 0.9381 -0.0545 -0.0056 5.0E-4 0.0051 -2.967 0.26 2.708 -1.059 0.093 0.966 -0.99 0.087 0.903 9 H 1 0.7733 -0.2775 0.5701 0.318 0.9476 0.0298 -0.5485 0.1583 0.821 -0.0031 -0.0017 0.0048 -1.636 -0.928 2.564 -0.584 -0.331 0.915 -0.546 -0.31 0.855 10 H 1 0.7607 -0.0883 -0.643 0.4904 0.7272 0.4803 -0.4252 0.6807 -0.5965 -0.0036 -7.0E-4 0.0044 -1.943 -0.398 2.341 -0.693 -0.142 0.835 -0.648 -0.133 0.781 11 H 1 -0.5975 -0.4582 0.6581 -0.6442 0.763 -0.0536 0.4775 0.4559 0.7511 -0.0035 -0.0014 0.0048 -1.845 -0.735 2.58 -0.658 -0.262 0.921 -0.615 -0.245 0.861 12 H 1 0.3673 0.8185 0.4418 0.9249 -0.3715 -0.0807 -0.0981 -0.4383 0.8935 -0.0031 -0.0023 0.0055 -1.662 -1.251 2.912 -0.593 -0.446 1.039 -0.554 -0.417 0.971 13 H 1 -0.3953 0.8929 -0.2155 0.9101 0.4125 0.0398 -0.1244 0.1804 0.9757 -0.0031 -0.0023 0.0054 -1.651 -1.227 2.879 -0.589 -0.438 1.027 -0.551 -0.409 0.96 14 H 1 0.8544 -0.0455 0.5176 -0.1614 0.9236 0.3476 -0.4939 -0.3806 0.7818 -0.0035 -9.0E-4 0.0044 -1.888 -0.48 2.368 -0.674 -0.171 0.845 -0.63 -0.16 0.79 15 H 1 0.9312 -0.3533 0.0903 -0.1774 -0.2228 0.9586 0.3185 0.9086 0.2702 -0.0055 5.0E-4 0.005 -2.955 0.275 2.68 -1.054 0.098 0.956 -0.986 0.092 0.894 16 H 1 0.4797 0.6234 0.6175 0.8659 -0.2223 -0.4482 -0.1421 0.7497 -0.6464 -0.0032 -0.0022 0.0054 -1.705 -1.179 2.884 -0.608 -0.421 1.029 -0.569 -0.393 0.962 17 H 1 -0.5379 -0.0334 0.8424 0.8287 0.1625 0.5356 -0.1548 0.9861 -0.0597 -0.0031 -0.0024 0.0054 -1.629 -1.274 2.904 -0.581 -0.455 1.036 -0.543 -0.425 0.969 18 H 1 -0.444 0.7757 -0.4484 0.8887 0.3173 -0.3311 0.1145 0.5455 0.8302 -0.0032 -0.0022 0.0054 -1.69 -1.173 2.863 -0.603 -0.418 1.021 -0.564 -0.391 0.955 19 H 1 -0.4512 -0.2441 0.8584 0.8864 -0.2342 0.3993 0.1035 0.941 0.3221 -0.003 -0.0024 0.0055 -1.615 -1.294 2.909 -0.576 -0.462 1.038 -0.539 -0.432 0.97 20 H 1 0.0127 0.9798 -0.1998 -0.0326 0.2001 0.9792 0.9994 -0.0059 0.0345 -0.2345 0.0065 0.228 -31.47 0.869 30.601 -11.229 0.31 10.919 -10.497 0.29 10.207 21 C 13 -0.4755 0.3422 0.8104 0.6492 -0.4851 0.5858 0.5936 0.8047 0.0085 -0.3874 0.1771 0.2104 -51.992 23.761 28.231 -18.552 8.479 10.073 -17.343 7.926 9.417 22 C 13 0.399 0.2819 0.8726 0.7647 0.4228 -0.4863 -0.506 0.8612 -0.0468 -0.3643 0.166 0.1982 -48.88 22.279 26.601 -17.441 7.95 9.492 -16.304 7.431 8.873 23 C 13 -0.3735 0.5736 0.729 0.1751 0.8154 -0.5518 0.9109 0.0785 0.405 -0.0098 -0.007 0.0168 -1.32 -0.935 2.254 -0.471 -0.334 0.804 -0.44 -0.312 0.752 24 C 13 0.33 -0.619 0.7127 -0.5136 0.5157 0.6857 0.792 0.5923 0.1477 -0.0241 -0.0017 0.0258 -12.842 -0.925 13.767 -4.582 -0.33 4.912 -4.284 -0.309 4.592 25 H 1 0.3908 0.3277 0.8602 0.1233 0.9074 -0.4017 0.9122 -0.263 -0.3142 -0.0133 -0.0053 0.0186 -1.785 -0.707 2.492 -0.637 -0.252 0.889 -0.596 -0.236 0.831 26 C 13 0.4965 0.6603 -0.5635 0.3955 0.4058 0.824 0.7727 -0.6319 -0.0597 -0.0228 -0.0015 0.0243 -12.156 -0.802 12.958 -4.338 -0.286 4.624 -4.055 -0.268 4.322 27 H 1 0.7118 -0.6481 -0.2707 0.5169 0.7443 -0.4228 0.4756 0.161 0.8648 -0.0193 0.007 0.0123 -2.587 0.943 1.645 -0.923 0.336 0.587 -0.863 0.314 0.549 28 C 13 0.7641 -0.2177 0.6072 0.0632 0.9621 0.2653 -0.642 -0.1643 0.7489 -0.0028 -6.0E-4 0.0034 -1.47 -0.346 1.816 -0.525 -0.123 0.648 -0.49 -0.115 0.606 29 H 1 0.9214 0.3169 0.2249 -0.3761 0.5818 0.7212 -0.0977 0.7491 -0.6552 -0.0036 5.0E-4 0.0031 -1.929 0.285 1.645 -0.688 0.102 0.587 -0.644 0.095 0.549 30 H 1 0.8026 -0.2973 -0.5171 0.2517 0.9548 -0.1583 0.5408 -0.0031 0.8411 -0.0034 6.0E-4 0.0027 -1.796 0.337 1.459 -0.641 0.12 0.521 -0.599 0.112 0.487 31 H 1 0.901 -0.4242 0.0908 0.4335 0.8724 -0.2257 0.0165 0.2427 0.97 -0.0029 5.0E-4 0.0024 -1.538 0.274 1.264 -0.549 0.098 0.451 -0.513 0.091 0.422 32 H 1 -0.5476 0.189 0.8151 -0.4793 0.7277 -0.4907 0.6859 0.6593 0.3079 -0.0037 0.0011 0.0026 -1.99 0.603 1.387 -0.71 0.215 0.495 -0.664 0.201 0.463 33 H 1 -3.50853272e-01 -6.51577400e-02 -2.30759606e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 1 6 1 6 1 1 1 1 1 1 0.000000594 -0.000000524 -0.000000367 -0.000000065 -0.000000018 0.000000109 0.000000369 0.000000160 -0.000000210 -0.000000496 -0.000000376 -0.000000453 0.000000252 0.000000396 -0.000000108 -0.000000099 0.000000371 -0.000000512 0.000000040 -0.000000188 -0.000000227 -0.000000132 0.000000639 -0.000000261 -0.000000155 0.000000352 -0.000000169 0.000000022 -0.000000022 0.000000137 -0.000000240 -0.000000064 -0.000000059 -0.000000191 0.000000104 -0.000000031 -0.000000122 0.000000184 -0.000000264 -0.000000255 0.000000280 -0.000000091 0.000000079 -0.000000039 0.000000124 -0.000000090 -0.000000228 -0.000000269 0.000000233 -0.000000035 -0.000000170 0.000000098 -0.000000009 -0.000000264 0.000000230 -0.000000067 -0.000000147 -0.000000112 -0.000000189 -0.000000202 0.000000379 -0.000000065 0.000000311 -0.000000172 -0.000000466 0.000000208 0.000000209 0.000000590 -0.000000345 -0.000000021 -0.000000387 0.000000428 0.000000039 0.000000190 -0.000000089 -0.000000476 -0.000000426 0.000000850 -0.000000255 -0.000000279 0.000000310 0.000000707 0.000000171 -0.000000138 -0.000000079 0.000000070 0.000000287 0.000000029 0.000000027 0.000000340 0.000000074 -0.000000089 0.000000112 -0.000000105 0.000000068 0.000000210 0.000000069 -0.000000102 0.000000529 -0.000000358 -0.000000030 0.000000422 0.000000850 0.000000282 (Enter /opt/g16/c02-avx2/g16/l716.exe) open 1 0 1 -544.593402980361 -544.653705896183 -0.060302915823 -544.715919295680 -0.062213399496 -544.738164364300 -0.022245068620 -544.741987025073 -0.003822660773 -544.745141267436 -0.003154242363 -544.746162080772 -0.001020813336 -544.746687150813 -0.000525070041 -544.747057757943 -0.000370607131 -544.747393789760 -0.000336031816 -544.747636540067 -0.000242750308 -544.747774517362 -0.000137977295 -544.747894485753 -0.000119968390 -544.747991055431 -0.000096569678 -544.748032733895 -0.000041678464 -544.748050801861 -0.000018067966 -544.748057122515 -0.000006320655 -544.748062180195 -0.000005057680 -544.748065737489 -0.000003557294 -544.748069608353 -0.000003870864 -544.748091050105 -0.000021441752 -544.748045811402 0.000045238704 -544.748046336122 -0.000000524720 -544.748046343477 -0.000000007354 -544.748046348180 -0.000000004703 -544.748046349263 -0.000000001083 -544.748046349796 -0.000000000533 -544.748046350406 -0.000000000609 -544.748046350922 -0.000000000517 -544.748046351449 -0.000000000527 -544.748046352528 -0.000000001079 -544.748046354344 -0.000000001817 -544.748046358598 -0.000000004254 -544.748046367562 -0.000000008963 -544.748046385213 -0.000000017651 -544.748046424391 -0.000000039179 -544.748046454505 -0.000000030114 -544.748046460080 -0.000000005574 -544.748046463016 -0.000000002937 -544.748046463276 -0.000000000260 -544.748046463299 -0.000000000023 -544.748046463303 -0.000000000004 -544.748046463300 0.000000000004 -544.748046463 43 0.0000 5.380809760324e+02 -3.088747934273e+03 1.090758377765e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719261144 LenY= 68719164603 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -544.580020608762 -544.645313416553 -0.065292807791 -544.716510440511 -0.071197023957 -544.739983737765 -0.023473297255 -544.744236241801 -0.004252504036 -544.747719196889 -0.003482955088 -544.748815152513 -0.001095955624 -544.749480070529 -0.000664918016 -544.750131258873 -0.000651188344 -544.750636583554 -0.000505324681 -544.751028427552 -0.000391843998 -544.751248688035 -0.000220260483 -544.751457410627 -0.000208722593 -544.751533770957 -0.000076360330 -544.751545926729 -0.000012155772 -544.751546377788 -0.000000451059 -544.751514269270 0.000032108518 -544.751514828369 -0.000000559099 -544.751514838136 -0.000000009766 -544.751514841005 -0.000000002870 -544.751514841848 -0.000000000843 -544.751514842147 -0.000000000299 -544.751514842456 -0.000000000309 -544.751514842725 -0.000000000269 -544.751514843080 -0.000000000355 -544.751514843970 -0.000000000890 -544.751514844776 -0.000000000806 -544.751514845126 -0.000000000349 -544.751514845145 -0.000000000019 -544.751514845161 -0.000000000016 -544.751514845160 0.000000000001 -544.751514845 31 0.0000 5.381580160106e+02 -3.089281876790e+03 1.090993060662e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719261144 LenY= 68719164603 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -544.576185238948 -544.643699265679 -0.067514026731 -544.722122700000 -0.078423434321 -544.743458816390 -0.021336116390 -544.747593522096 -0.004134705706 -544.750973868143 -0.003380346047 -544.752018573340 -0.001044705197 -544.752738113368 -0.000719540028 -544.753593178894 -0.000855065526 -544.754167833829 -0.000574654935 -544.754592553501 -0.000424719672 -544.754808682750 -0.000216129248 -544.754928118486 -0.000119435736 -544.754945216806 -0.000017098320 -544.754946613291 -0.000001396484 -544.754921635314 0.000024977977 -544.754922178726 -0.000000543412 -544.754922186152 -0.000000007426 -544.754922191630 -0.000000005478 -544.754922192213 -0.000000000583 -544.754922192371 -0.000000000158 -544.754922192473 -0.000000000102 -544.754922192548 -0.000000000075 -544.754922192583 -0.000000000035 -544.754922192597 -0.000000000015 -544.754922192612 -0.000000000015 -544.754922192623 -0.000000000011 -544.754922192636 -0.000000000013 -544.754922192655 -0.000000000019 -544.754922192664 -0.000000000008 -544.754922192653 0.000000000011 -544.754922193 31 0.0000 5.382149644690e+02 -3.089078760202e+03 1.090870644767e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719261144 LenY= 68719164603 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -544.576089001430 -544.644150607893 -0.068061606463 -544.728284300846 -0.084133692953 -544.746451517281 -0.018167216435 -544.750367360237 -0.003915842956 -544.753561565250 -0.003194205013 -544.754640756739 -0.001079191488 -544.755488047581 -0.000847290843 -544.756559157277 -0.001071109696 -544.757181449267 -0.000622291990 -544.757575130631 -0.000393681363 -544.757715034908 -0.000139904278 -544.757746048356 -0.000031013447 -544.757747801112 -0.000001752756 -544.757706239237 0.000041561876 -544.757706841399 -0.000000602162 -544.757706850574 -0.000000009175 -544.757706872298 -0.000000021724 -544.757706875037 -0.000000002739 -544.757706876220 -0.000000001182 -544.757706876867 -0.000000000648 -544.757706877013 -0.000000000146 -544.757706877065 -0.000000000052 -544.757706877108 -0.000000000043 -544.757706877111 -0.000000000003 -544.757706877108 0.000000000003 -544.757706877 26 0.0000 5.382464970076e+02 -3.088183631513e+03 1.090413959080e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719261144 LenY= 68719164603 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -544.581471499687 -544.647548271914 -0.066076772228 -544.734125349817 -0.086577077902 -544.748329067551 -0.014203717735 -544.752194852547 -0.003865784996 -544.755161654401 -0.002966801854 -544.756400214689 -0.001238560288 -544.757517805892 -0.001117591203 -544.758697724316 -0.001179918424 -544.759274153884 -0.000576429569 -544.759530747797 -0.000256593913 -544.759613858628 -0.000083110831 -544.759621206427 -0.000007347799 -544.759601736380 0.000019470047 -544.759602400524 -0.000000664144 -544.759602429906 -0.000000029382 -544.759602458255 -0.000000028349 -544.759602469016 -0.000000010761 -544.759602473521 -0.000000004505 -544.759602475861 -0.000000002341 -544.759602476890 -0.000000001029 -544.759602477875 -0.000000000984 -544.759602478819 -0.000000000945 -544.759602479341 -0.000000000522 -544.759602479761 -0.000000000420 -544.759602480053 -0.000000000291 -544.759602480160 -0.000000000107 -544.759602480162 -0.000000000003 -544.759602480164 -0.000000000002 -544.759602480 29 0.0000 5.382877283402e+02 -3.086801625191e+03 1.089705218820e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719261144 LenY= 68719164603 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -544.574678060518 -544.643474920329 -0.068796859811 -544.734150400535 -0.090675480207 -544.749327349583 -0.015176949048 -544.753323958416 -0.003996608832 -544.756337385905 -0.003013427489 -544.757621899098 -0.001284513193 -544.758757422886 -0.001135523788 -544.759950756562 -0.001193333676 -544.760511665259 -0.000560908696 -544.760724960050 -0.000213294792 -544.760770962806 -0.000046002755 -544.760774666781 -0.000003703975 -544.760759515021 0.000015151760 -544.760760183072 -0.000000668051 -544.760760212386 -0.000000029314 -544.760760235983 -0.000000023597 -544.760760246572 -0.000000010589 -544.760760250886 -0.000000004314 -544.760760252875 -0.000000001989 -544.760760253409 -0.000000000535 -544.760760253905 -0.000000000495 -544.760760254239 -0.000000000334 -544.760760254380 -0.000000000141 -544.760760254479 -0.000000000099 -544.760760254591 -0.000000000112 -544.760760254655 -0.000000000064 -544.760760254669 -0.000000000014 -544.760760255 28 -0.0000 5.382216958564e+02 -3.083890866083e+03 1.088287411197e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719261144 LenY= 68719164603 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -544.578300828780 -544.645862463562 -0.067561634781 -544.736662044941 -0.090799581379 -544.750332876846 -0.013670831905 -544.754408978722 -0.004076101876 -544.757344462676 -0.002935483954 -544.758745180848 -0.001400718172 -544.760026646608 -0.001281465760 -544.761198930595 -0.001172283988 -544.761748064744 -0.000549134148 -544.761912066742 -0.000164001998 -544.761941833608 -0.000029766866 -544.761943618047 -0.000001784439 -544.761925002411 0.000018615636 -544.761925723037 -0.000000720626 -544.761925751108 -0.000000028071 -544.761925775119 -0.000000024011 -544.761925785220 -0.000000010101 -544.761925789744 -0.000000004525 -544.761925792058 -0.000000002314 -544.761925792754 -0.000000000696 -544.761925793397 -0.000000000643 -544.761925793910 -0.000000000513 -544.761925794117 -0.000000000207 -544.761925794294 -0.000000000177 -544.761925794466 -0.000000000172 -544.761925794517 -0.000000000051 -544.761925794521 -0.000000000004 -544.761925795 28 -0.0000 5.382538157714e+02 -3.081823952206e+03 1.087236797658e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719261144 LenY= 68719164603 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -544.578198057831 -544.646049285564 -0.067851227733 -544.737768504423 -0.091719218859 -544.751235233147 -0.013466728724 -544.755358035837 -0.004122802690 -544.758268952692 -0.002910916855 -544.759709988695 -0.001441036003 -544.761041946368 -0.001331957673 -544.762233806594 -0.001191860227 -544.762751914277 -0.000518107683 -544.762892574107 -0.000140659830 -544.762917012668 -0.000024438562 -544.762918303396 -0.000001290727 -544.762901225903 0.000017077493 -544.762901950194 -0.000000724291 -544.762901978117 -0.000000027923 -544.762901994382 -0.000000016266 -544.762902003354 -0.000000008972 -544.762902007616 -0.000000004261 -544.762902009786 -0.000000002171 -544.762902010380 -0.000000000593 -544.762902010701 -0.000000000322 -544.762902010905 -0.000000000204 -544.762902010984 -0.000000000079 -544.762902011054 -0.000000000070 -544.762902011124 -0.000000000070 -544.762902011186 -0.000000000062 -544.762902011173 0.000000000013 -544.762902011 28 -0.0000 5.382409251688e+02 -3.079075398097e+03 1.085870779271e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719261144 LenY= 68719164603 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -544.578566070089 -544.646570649429 -0.068004579339 -544.738791299185 -0.092220649756 -544.752089785129 -0.013298485944 -544.756233313880 -0.004143528751 -544.759116172439 -0.002882858559 -544.760582176668 -0.001466004230 -544.761957119312 -0.001374942644 -544.763149075209 -0.001191955897 -544.763650706354 -0.000501631146 -544.763788071522 -0.000137365168 -544.763811394785 -0.000023323263 -544.763812656780 -0.000001261996 -544.763789171661 0.000023485119 -544.763789882821 -0.000000711160 -544.763789909641 -0.000000026821 -544.763789924429 -0.000000014787 -544.763789932503 -0.000000008074 -544.763789936388 -0.000000003885 -544.763789938489 -0.000000002100 -544.763789938940 -0.000000000451 -544.763789939191 -0.000000000251 -544.763789939325 -0.000000000134 -544.763789939358 -0.000000000033 -544.763789939394 -0.000000000036 -544.763789939432 -0.000000000038 -544.763789939448 -0.000000000016 -544.763789939460 -0.000000000012 -544.763789939 28 -0.0000 5.382325228454e+02 -3.076344181205e+03 1.084511080655e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719261144 LenY= 68719164603 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -544.579449061368 -544.647377922874 -0.067928861506 -544.739852073814 -0.092474150940 -544.752878736913 -0.013026663099 -544.757049945534 -0.004171208621 -544.759899548364 -0.002849602830 -544.761397042764 -0.001497494400 -544.762808861622 -0.001411818858 -544.763978768459 -0.001169906837 -544.764486700585 -0.000507932126 -544.764619964374 -0.000133263789 -544.764640763898 -0.000020799524 -544.764607766413 0.000032997485 -544.764608535486 -0.000000769072 -544.764608587127 -0.000000051642 -544.764608677115 -0.000000089988 -544.764608697008 -0.000000019892 -544.764608705322 -0.000000008314 -544.764608707925 -0.000000002604 -544.764608708609 -0.000000000684 -544.764608709075 -0.000000000466 -544.764608709208 -0.000000000133 -544.764608709221 -0.000000000013 -544.764608709240 -0.000000000019 -544.764608709 24 0.0000 5.382241184362e+02 -3.073664325057e+03 1.083177095529e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719261144 LenY= 68719164603 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -544.579875393563 -544.647931042832 -0.068055649269 -544.740693219063 -0.092762176231 -544.753638265056 -0.012945045993 -544.757817455313 -0.004179190257 -544.760647332186 -0.002829876873 -544.762161365040 -0.001514032854 -544.763582094130 -0.001420729089 -544.764747236131 -0.001165142001 -544.765260100433 -0.000512864302 -544.765388290313 -0.000128189881 -544.765407258967 -0.000018968653 -544.765364846829 0.000042412137 -544.765365575648 -0.000000728819 -544.765365628309 -0.000000052662 -544.765365716896 -0.000000088586 -544.765365736390 -0.000000019494 -544.765365744724 -0.000000008334 -544.765365747325 -0.000000002601 -544.765365748065 -0.000000000740 -544.765365748657 -0.000000000592 -544.765365748860 -0.000000000203 -544.765365748924 -0.000000000064 -544.765365748950 -0.000000000027 -544.765365748989 -0.000000000038 -544.765365749025 -0.000000000036 -544.765365749041 -0.000000000016 -544.765365749 27 -0.0000 5.382149413900e+02 -3.070964126309e+03 1.081833138132e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719261144 LenY= 68719164603 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -544.580994024434 -544.648838170393 -0.067844145959 -544.741669960923 -0.092831790530 -544.754316622202 -0.012646661279 -544.758530610231 -0.004213988029 -544.761325398834 -0.002794788603 -544.762870210704 -0.001544811870 -544.764317930904 -0.001447720201 -544.765473257998 -0.001155327093 -544.765972885848 -0.000499627850 -544.766093110308 -0.000120224460 -544.766111159526 -0.000018049218 -544.766060855050 0.000050304476 -544.766061556069 -0.000000701020 -544.766061607655 -0.000000051586 -544.766061693702 -0.000000086047 -544.766061713298 -0.000000019596 -544.766061722281 -0.000000008983 -544.766061725448 -0.000000003166 -544.766061726371 -0.000000000924 -544.766061727200 -0.000000000828 -544.766061727544 -0.000000000344 -544.766061727661 -0.000000000118 -544.766061727768 -0.000000000107 -544.766061727884 -0.000000000115 -544.766061727943 -0.000000000060 -544.766061727949 -0.000000000006 -544.766061728 27 -0.0000 5.382079848479e+02 -3.068318911769e+03 1.080515659781e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719261144 LenY= 68719164603 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -544.581137659773 -544.649232243092 -0.068094583319 -544.742304153261 -0.093071910170 -544.755009944521 -0.012705791260 -544.759204540640 -0.004194596118 -544.761982890761 -0.002778350121 -544.763520519543 -0.001537628783 -544.764963287620 -0.001442768076 -544.766125939350 -0.001162651730 -544.766619547058 -0.000493607708 -544.766741408119 -0.000121861061 -544.766760532184 -0.000019124065 -544.766697318823 0.000063213361 -544.766698007763 -0.000000688941 -544.766698061283 -0.000000053520 -544.766698147573 -0.000000086290 -544.766698166063 -0.000000018490 -544.766698174648 -0.000000008586 -544.766698177767 -0.000000003118 -544.766698178732 -0.000000000965 -544.766698179654 -0.000000000923 -544.766698180115 -0.000000000460 -544.766698180277 -0.000000000163 -544.766698180440 -0.000000000163 -544.766698180582 -0.000000000142 -544.766698180666 -0.000000000084 -544.766698180676 -0.000000000010 -544.766698181 27 -0.0000 5.381970301409e+02 -3.065618612412e+03 1.079172711593e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719261144 LenY= 68719164603 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -544.582848483481 -544.650398422607 -0.067549939125 -544.743333020654 -0.092934598047 -544.755541130468 -0.012208109814 -544.759812589229 -0.004271458761 -544.762543230260 -0.002730641031 -544.764125579705 -0.001582349445 -544.765612214312 -0.001486634607 -544.766736692250 -0.001124477937 -544.767231085028 -0.000494392778 -544.767340631362 -0.000109546334 -544.767357173146 -0.000016541784 -544.767278848301 0.000078324846 -544.767279499220 -0.000000650919 -544.767279543716 -0.000000044496 -544.767279618249 -0.000000074532 -544.767279635439 -0.000000017190 -544.767279643352 -0.000000007913 -544.767279646353 -0.000000003001 -544.767279647120 -0.000000000767 -544.767279647656 -0.000000000535 -544.767279647836 -0.000000000180 -544.767279647876 -0.000000000040 -544.767279647909 -0.000000000033 -544.767279647946 -0.000000000038 -544.767279647985 -0.000000000039 -544.767279647997 -0.000000000012 -544.767279648 27 -0.0000 5.381938205194e+02 -3.063060099510e+03 1.077896493914e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719261144 LenY= 68719164603 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -544.581927519639 -544.650215249048 -0.068287729409 -544.743604701168 -0.093389452120 -544.756204763327 -0.012600062159 -544.760395790595 -0.004191027268 -544.763131441865 -0.002735651270 -544.764664757325 -0.001533315459 -544.766099791831 -0.001435034506 -544.767247490961 -0.001147699130 -544.767765221236 -0.000517730275 -544.767881037624 -0.000115816388 -544.767898714717 -0.000017677094 -544.767809689124 0.000089025594 -544.767810334585 -0.000000645461 -544.767810381638 -0.000000047054 -544.767810455224 -0.000000073585 -544.767810472254 -0.000000017030 -544.767810479533 -0.000000007279 -544.767810482143 -0.000000002610 -544.767810482830 -0.000000000687 -544.767810483335 -0.000000000505 -544.767810483535 -0.000000000201 -544.767810483579 -0.000000000044 -544.767810483614 -0.000000000034 -544.767810483648 -0.000000000034 -544.767810483695 -0.000000000048 -544.767810483691 0.000000000005 -544.767810484 27 -0.0000 5.381795041194e+02 -3.060345608763e+03 1.076547976872e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719261144 LenY= 68719164603 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -544.585317414088 -544.652155121674 -0.066837707585 -544.744916410693 -0.092761289019 -544.756481349547 -0.011564938854 -544.760882521979 -0.004401172433 -544.763529172476 -0.002646650497 -544.765177557443 -0.001648384967 -544.766724399523 -0.001546842080 -544.767784435770 -0.001060036247 -544.768275513636 -0.000491077866 -544.768368454379 -0.000092940743 -544.768381742417 -0.000013288038 -544.768291914001 0.000089828416 -544.768292526296 -0.000000612295 -544.768292560592 -0.000000034296 -544.768292621919 -0.000000061327 -544.768292637446 -0.000000015527 -544.768292644715 -0.000000007269 -544.768292647805 -0.000000003090 -544.768292648521 -0.000000000716 -544.768292648949 -0.000000000428 -544.768292649091 -0.000000000141 -544.768292649131 -0.000000000040 -544.768292649135 -0.000000000004 -544.768292649151 -0.000000000016 -544.768292649181 -0.000000000030 -544.768292649203 -0.000000000022 -544.768292649 27 -0.0000 5.381856907028e+02 -3.057973018082e+03 1.075359435662e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719261144 LenY= 68719164603 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -544.581360534196 -544.650377412167 -0.069016877971 -544.744421901634 -0.094044489467 -544.757241251990 -0.012819350356 -544.761377217049 -0.004135965059 -544.764086105544 -0.002708888495 -544.765595945145 -0.001509839600 -544.767004487623 -0.001408542478 -544.768157884231 -0.001153396608 -544.768674221959 -0.000516337727 -544.768793018427 -0.000118796469 -544.768811686925 -0.000018668498 -544.768723301911 0.000088385015 -544.768723902348 -0.000000600438 -544.768723950180 -0.000000047832 -544.768724022209 -0.000000072028 -544.768724039715 -0.000000017507 -544.768724047502 -0.000000007786 -544.768724050148 -0.000000002646 -544.768724050919 -0.000000000771 -544.768724051638 -0.000000000719 -544.768724051955 -0.000000000317 -544.768724052060 -0.000000000105 -544.768724052148 -0.000000000088 -544.768724052247 -0.000000000099 -544.768724052315 -0.000000000069 -544.768724052341 -0.000000000025 -544.768724052 27 -0.0000 5.381602071853e+02 -3.055187713421e+03 1.073981063525e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719261144 LenY= 68719164603 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -544.588190452194 -544.654008721431 -0.065818269237 -544.746255820926 -0.092247099495 -544.757143882363 -0.010888061437 -544.761735981100 -0.004592098737 -544.764279207630 -0.002543226530 -544.766015457598 -0.001736249968 -544.767651063735 -0.001635606136 -544.768634562888 -0.000983499154 -544.769088053942 -0.000453491053 -544.769170943192 -0.000082889251 -544.769182393479 -0.000011450287 -544.769108895090 0.000073498389 -544.769109493886 -0.000000598796 -544.769109520585 -0.000000026699 -544.769109574717 -0.000000054132 -544.769109586069 -0.000000011351 -544.769109591089 -0.000000005020 -544.769109593744 -0.000000002655 -544.769109594351 -0.000000000607 -544.769109594718 -0.000000000367 -544.769109594797 -0.000000000079 -544.769109594816 -0.000000000020 -544.769109594794 0.000000000022 -544.769109595 24 0.0000 5.381804270411e+02 -3.053142812449e+03 1.072948977513e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719261144 LenY= 68719164603 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -544.580378797579 -544.650182232063 -0.069803434483 -544.745073656474 -0.094891424412 -544.758062457282 -0.012988800808 -544.762160398737 -0.004097941455 -544.764843537673 -0.002683138936 -544.766332681993 -0.001489144320 -544.767722598297 -0.001389916304 -544.768875350393 -0.001152752096 -544.769383858833 -0.000508508441 -544.769508159380 -0.000124300547 -544.769527951176 -0.000019791796 -544.769456013898 0.000071937277 -544.769456607648 -0.000000593750 -544.769456661316 -0.000000053668 -544.769456734039 -0.000000072723 -544.769456751920 -0.000000017881 -544.769456760610 -0.000000008690 -544.769456763697 -0.000000003087 -544.769456764614 -0.000000000917 -544.769456765415 -0.000000000801 -544.769456765750 -0.000000000335 -544.769456765855 -0.000000000105 -544.769456765954 -0.000000000100 -544.769456766056 -0.000000000102 -544.769456766130 -0.000000000074 -544.769456766143 -0.000000000013 -544.769456766 27 -0.0000 5.381451444140e+02 -3.050388141415e+03 1.071590838050e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719261144 LenY= 68719164603 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -544.588857554132 -544.654678090596 -0.065820536464 -544.747059219079 -0.092381128484 -544.757829927565 -0.010770708485 -544.762453449362 -0.004623521797 -544.764961128062 -0.002507678700 -544.766698310854 -0.001737182792 -544.768342916392 -0.001644605538 -544.769306899588 -0.000963983196 -544.769764992639 -0.000458093051 -544.769847695836 -0.000082703198 -544.769858817826 -0.000011121989 -544.769798322358 0.000060495468 -544.769798870608 -0.000000548250 -544.769798891395 -0.000000020787 -544.769798941901 -0.000000050506 -544.769798950563 -0.000000008662 -544.769798954887 -0.000000004325 -544.769798956988 -0.000000002100 -544.769798957458 -0.000000000471 -544.769798957711 -0.000000000252 -544.769798957773 -0.000000000062 -544.769798957792 -0.000000000019 -544.769798958 23 0.0000 5.381659162417e+02 -3.048460482471e+03 1.070617202487e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719261144 LenY= 68719164603 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -544.584557201323 -544.652667669557 -0.068110468233 -544.746548290236 -0.093880620679 -544.758502136707 -0.011953846471 -544.762799868919 -0.004297732212 -544.765394562154 -0.002594693235 -544.766986252019 -0.001591689866 -544.768487472767 -0.001501220748 -544.769558419224 -0.001070946457 -544.770056112097 -0.000497692873 -544.770161554867 -0.000105442770 -544.770176555466 -0.000015000599 -544.770119775867 0.000056779599 -544.770120390474 -0.000000614607 -544.770120427336 -0.000000036863 -544.770120489969 -0.000000062632 -544.770120504552 -0.000000014584 -544.770120511484 -0.000000006932 -544.770120514246 -0.000000002762 -544.770120514926 -0.000000000680 -544.770120515358 -0.000000000432 -544.770120515502 -0.000000000145 -544.770120515521 -0.000000000019 -544.770120515539 -0.000000000018 -544.770120515542 -0.000000000002 -544.770120515563 -0.000000000021 -544.770120515566 -0.000000000003 -544.770120515579 -0.000000000013 -544.770120516 28 -0.0000 5.381473182805e+02 -3.045881433823e+03 1.069337569232e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719261144 LenY= 68719164603 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -544.588465503150 -544.654788963189 -0.066323460039 -544.747651722905 -0.092862759716 -544.758525946209 -0.010874223304 -544.763082843585 -0.004556897376 -544.765579663560 -0.002496819974 -544.767285234911 -0.001705571351 -544.768899064233 -0.001613829322 -544.769891381284 -0.000992317051 -544.770364669521 -0.000473288237 -544.770447881908 -0.000083212386 -544.770458746036 -0.000010864128 -544.770407353936 0.000051392099 -544.770408028155 -0.000000674218 -544.770408056043 -0.000000027888 -544.770408115530 -0.000000059488 -544.770408126974 -0.000000011443 -544.770408132150 -0.000000005176 -544.770408134723 -0.000000002573 -544.770408135366 -0.000000000643 -544.770408135742 -0.000000000377 -544.770408135842 -0.000000000100 -544.770408135848 -0.000000000006 -544.770408135862 -0.000000000014 -544.770408136 24 0.0000 5.381504342611e+02 -3.043625085929e+03 1.068208557881e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719261144 LenY= 68719164603 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -544.587563925801 -544.654474554102 -0.066910628301 -544.747749281097 -0.093274726995 -544.758873240217 -0.011123959120 -544.763356592750 -0.004483352534 -544.765855068212 -0.002498475461 -544.767529319537 -0.001674251325 -544.769114642489 -0.001585322952 -544.770130245817 -0.001015603328 -544.770614024469 -0.000483778652 -544.770698811086 -0.000084786618 -544.770710698492 -0.000011887406 -544.770661111191 0.000049587301 -544.770661753441 -0.000000642250 -544.770661785241 -0.000000031800 -544.770661842234 -0.000000056993 -544.770661856970 -0.000000014736 -544.770661864119 -0.000000007149 -544.770661867377 -0.000000003258 -544.770661868164 -0.000000000787 -544.770661868670 -0.000000000506 -544.770661868834 -0.000000000164 -544.770661868881 -0.000000000048 -544.770661868918 -0.000000000036 -544.770661868957 -0.000000000039 -544.770661869003 -0.000000000046 -544.770661869003 0.000000000000 -544.770661869 27 -0.0000 5.381462160572e+02 -3.041157010666e+03 1.066976540109e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719261144 LenY= 68719164603 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -544.588923009780 -544.655281859824 -0.066358850044 -544.748189710600 -0.092907850777 -544.759028589093 -0.010838878493 -544.763584009979 -0.004555420886 -544.766046137572 -0.002462127593 -544.767752936743 -0.001706799171 -544.769364929050 -0.001611992307 -544.770355295278 -0.000990366228 -544.770833262260 -0.000477966983 -544.770914634849 -0.000081372589 -544.770926062524 -0.000011427675 -544.770873806308 0.000052256216 -544.770874445731 -0.000000639423 -544.770874473404 -0.000000027673 -544.770874530465 -0.000000057061 -544.770874542664 -0.000000012200 -544.770874548955 -0.000000006291 -544.770874551775 -0.000000002820 -544.770874552449 -0.000000000674 -544.770874552829 -0.000000000379 -544.770874552951 -0.000000000122 -544.770874552980 -0.000000000030 -544.770874552982 -0.000000000002 -544.770874552999 -0.000000000017 -544.770874553009 -0.000000000010 -544.770874553025 -0.000000000016 -544.770874553033 -0.000000000008 -544.770874553 28 -0.0000 5.381321048366e+02 -3.038724542814e+03 1.065769336305e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719261144 LenY= 68719164603 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -544.589164664412 -544.655483001449 -0.066318337037 -544.748502771250 -0.093019769801 -544.759180890828 -0.010678119578 -544.763793715332 -0.004612824505 -544.766222314021 -0.002428598688 -544.767950033234 -0.001727719213 -544.769575440952 -0.001625407718 -544.770542969204 -0.000967528252 -544.771017909759 -0.000474940555 -544.771099487704 -0.000081577945 -544.771110331091 -0.000010843387 -544.771054165380 0.000056165711 -544.771054817143 -0.000000651763 -544.771054841914 -0.000000024771 -544.771054894977 -0.000000053064 -544.771054906310 -0.000000011333 -544.771054912035 -0.000000005724 -544.771054914725 -0.000000002690 -544.771054915306 -0.000000000581 -544.771054915627 -0.000000000322 -544.771054915716 -0.000000000089 -544.771054915724 -0.000000000008 -544.771054915741 -0.000000000017 -544.771054916 24 0.0000 5.381459185375e+02 -3.036529836187e+03 1.064663491782e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719261144 LenY= 68719164603 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -544.619209520527 -544.672523946501 -0.053314425974 -544.728302533206 -0.055778586705 -544.743358110079 -0.015055576873 -544.745925699728 -0.002567589649 -544.747758321714 -0.001832621987 -544.748277716420 -0.000519394706 -544.748421215929 -0.000143499509 -544.748457335724 -0.000036119795 -544.748472583109 -0.000015247384 -544.748477858322 -0.000005275213 -544.748480600827 -0.000002742505 -544.748482293826 -0.000001692999 -544.748474292133 0.000008001693 -544.748474874158 -0.000000582025 -544.748474920485 -0.000000046327 -544.748474938721 -0.000000018236 -544.748474960233 -0.000000021512 -544.748474974565 -0.000000014332 -544.748474983331 -0.000000008766 -544.748474985397 -0.000000002066 -544.748474985797 -0.000000000400 -544.748474985841 -0.000000000044 -544.748474985855 -0.000000000014 -544.748474985852 0.000000000003 -544.748474986 25 0.6534 5.380246335652e+02 -3.087753022092e+03 1.090302205618e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719261144 LenY= 68719164603 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.6534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.628489123769 -544.680626578538 -0.052137454769 -544.738613936403 -0.057987357865 -544.751300035157 -0.012686098754 -544.753624926946 -0.002324891789 -544.755187401743 -0.001562474796 -544.755540435155 -0.000353033413 -544.755624117411 -0.000083682256 -544.755642943321 -0.000018825910 -544.755647326734 -0.000004383413 -544.755629007905 0.000018318829 -544.755629619337 -0.000000611432 -544.755629656533 -0.000000037196 -544.755629678368 -0.000000021835 -544.755629685955 -0.000000007587 -544.755629688928 -0.000000002973 -544.755629689955 -0.000000001027 -544.755629690187 -0.000000000232 -544.755629690274 -0.000000000087 -544.755629690293 -0.000000000019 -544.755629690314 -0.000000000021 -544.755629690306 0.000000000008 -544.755629690 22 0.8442 5.379923329490e+02 -3.087326350988e+03 1.090113026728e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719261144 LenY= 68719164603 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.8442 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.635915301398 -544.687867716169 -0.051952414771 -544.750049362913 -0.062181646744 -544.761893506819 -0.011844143906 -544.764328886711 -0.002435379892 -544.766021726976 -0.001692840265 -544.766351177679 -0.000329450703 -544.766433119532 -0.000081941853 -544.766456099807 -0.000022980274 -544.766461712797 -0.000005612990 -544.766449167909 0.000012544888 -544.766449818410 -0.000000650501 -544.766449859623 -0.000000041213 -544.766449882641 -0.000000023018 -544.766449890356 -0.000000007715 -544.766449892873 -0.000000002517 -544.766449893769 -0.000000000896 -544.766449893956 -0.000000000187 -544.766449894005 -0.000000000049 -544.766449894014 -0.000000000008 -544.766449894019 -0.000000000006 -544.766449894 21 0.9428 5.379559098643e+02 -3.086982039024e+03 1.089962880138e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719261144 LenY= 68719164603 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.9428 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.643046207812 -544.694937837950 -0.051891630138 -544.762067664471 -0.067129826521 -544.774070332574 -0.012002668103 -544.776973843004 -0.002903510431 -544.779046154915 -0.002072311911 -544.779383449770 -0.000337294854 -544.779467870903 -0.000084421134 -544.779493682490 -0.000025811586 -544.779498289972 -0.000004607482 -544.779481737959 0.000016552012 -544.779482451227 -0.000000713267 -544.779482489969 -0.000000038743 -544.779482509088 -0.000000019119 -544.779482514362 -0.000000005274 -544.779482515933 -0.000000001571 -544.779482516549 -0.000000000616 -544.779482516663 -0.000000000114 -544.779482516715 -0.000000000053 -544.779482516720 -0.000000000005 -544.779482516718 0.000000000002 -544.779482517 21 0.9922 5.379173799824e+02 -3.086737585861e+03 1.089859308592e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719261144 LenY= 68719164603 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.9922 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.650881977764 -544.702375711843 -0.051493734079 -544.773565141284 -0.071189429441 -544.786784330489 -0.013219189205 -544.790661382049 -0.003877051560 -544.793061663281 -0.002400281232 -544.793367008487 -0.000305345206 -544.793445529533 -0.000078521046 -544.793469469213 -0.000023939680 -544.793472834652 -0.000003365439 -544.793468794831 0.000004039821 -544.793469494232 -0.000000699400 -544.793469539307 -0.000000045075 -544.793469554975 -0.000000015668 -544.793469561808 -0.000000006833 -544.793469563093 -0.000000001285 -544.793469563557 -0.000000000464 -544.793469563646 -0.000000000089 -544.793469563672 -0.000000000026 -544.793469563689 -0.000000000017 -544.793469563691 -0.000000000002 -544.793469564 21 1.0178 5.378799194630e+02 -3.086620109147e+03 1.089815314585e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719261144 LenY= 68719164603 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0178 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.659633303881 -544.710229011413 -0.050595707532 -544.784212323402 -0.073983311989 -544.799263850150 -0.015051526748 -544.804895561853 -0.005631711703 -544.807188114816 -0.002292552963 -544.807432311564 -0.000244196748 -544.807509940576 -0.000077629012 -544.807522937519 -0.000012996943 -544.807524686655 -0.000001749136 -544.807533672739 -0.000008986084 -544.807534373942 -0.000000701203 -544.807534416840 -0.000000042898 -544.807534441174 -0.000000024334 -544.807534449455 -0.000000008281 -544.807534451456 -0.000000002002 -544.807534452042 -0.000000000585 -544.807534452140 -0.000000000099 -544.807534452181 -0.000000000041 -544.807534452191 -0.000000000010 -544.807534452 20 1.0316 5.378461176428e+02 -3.086650866529e+03 1.089841118930e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719261144 LenY= 68719164603 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0316 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.669009979082 -544.718328728096 -0.049318749014 -544.793152740926 -0.074824012830 -544.810781402868 -0.017628661942 -544.818485018913 -0.007703616045 -544.820738050870 -0.002253031957 -544.820931143537 -0.000193092667 -544.821013407049 -0.000082263511 -544.821038179958 -0.000024772910 -544.821041734472 -0.000003554513 -544.821030881031 0.000010853440 -544.821031829159 -0.000000948128 -544.821031908606 -0.000000079448 -544.821031935224 -0.000000026618 -544.821031947160 -0.000000011936 -544.821031949922 -0.000000002762 -544.821031950740 -0.000000000818 -544.821031950871 -0.000000000131 -544.821031950909 -0.000000000038 -544.821031950915 -0.000000000005 -544.821031950919 -0.000000000004 -544.821031951 21 1.0395 5.378177555217e+02 -3.086842389382e+03 1.089942828968e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719261144 LenY= 68719164603 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0395 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.678540059193 -544.726393378057 -0.047853318864 -544.800092615966 -0.073699237910 -544.820856480641 -0.020763864675 -544.829785771565 -0.008929290924 -544.833214186531 -0.003428414965 -544.833423448406 -0.000209261876 -544.833508355988 -0.000084907582 -544.833546255440 -0.000037899452 -544.833550515966 -0.000004260526 -544.833537598742 0.000012917224 -544.833538336674 -0.000000737932 -544.833538385275 -0.000000048602 -544.833538408261 -0.000000022986 -544.833538414954 -0.000000006693 -544.833538416717 -0.000000001763 -544.833538417244 -0.000000000527 -544.833538417365 -0.000000000121 -544.833538417399 -0.000000000034 -544.833538417421 -0.000000000021 -544.833538417 20 1.0441 5.377965133813e+02 -3.087225969419e+03 1.090135562893e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719261144 LenY= 68719164603 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0441 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.687726358862 -544.734162696236 -0.046436337374 -544.805474461380 -0.071311765144 -544.829383619653 -0.023909158274 -544.839084184753 -0.009700565100 -544.844408084563 -0.005323899810 -544.844634226484 -0.000226141922 -544.844715116721 -0.000080890236 -544.844763437416 -0.000048320695 -544.844768549264 -0.000005111848 -544.844770206618 -0.000001657354 -544.844790587454 -0.000020380836 -544.844791269218 -0.000000681764 -544.844791291708 -0.000000022490 -544.844791302628 -0.000000010921 -544.844791305031 -0.000000002403 -544.844791305638 -0.000000000606 -544.844791305896 -0.000000000259 -544.844791305967 -0.000000000071 -544.844791305986 -0.000000000019 -544.844791305984 0.000000000002 -544.844791306 21 1.0468 5.377836529845e+02 -3.087814134373e+03 1.090425219801e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719261144 LenY= 68719164603 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0468 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.696103066904 -544.741226209950 -0.045123143046 -544.809537737871 -0.068311527921 -544.836366416839 -0.026828678968 -544.846952948426 -0.010586531587 -544.854194291844 -0.007241343418 -544.854428671245 -0.000234379401 -544.854504756610 -0.000076085366 -544.854562367140 -0.000057610530 -544.854568462470 -0.000006095330 -544.854570228776 -0.000001766306 -544.854556115162 0.000014113614 -544.854556711228 -0.000000596066 -544.854556730082 -0.000000018854 -544.854556741600 -0.000000011518 -544.854556743984 -0.000000002384 -544.854556744640 -0.000000000656 -544.854556744900 -0.000000000261 -544.854556744969 -0.000000000069 -544.854556744975 -0.000000000007 -544.854556744987 -0.000000000012 -544.854556745 21 1.0484 5.377809669553e+02 -3.088658404600e+03 1.090836443395e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719261144 LenY= 68719164603 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0484 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.703379019536 -544.747417720315 -0.044038700779 -544.813089723097 -0.065672002782 -544.841981709459 -0.028891986362 -544.853441628553 -0.011459919094 -544.862410215504 -0.008968586951 -544.862648070137 -0.000237854633 -544.862717705316 -0.000069635179 -544.862783020400 -0.000065315085 -544.862790263055 -0.000007242654 -544.862776460869 0.000013802186 -544.862777216796 -0.000000755927 -544.862777280674 -0.000000063878 -544.862777313900 -0.000000033225 -544.862777319734 -0.000000005834 -544.862777321349 -0.000000001615 -544.862777321718 -0.000000000369 -544.862777321826 -0.000000000108 -544.862777321869 -0.000000000043 -544.862777321882 -0.000000000013 -544.862777322 20 1.0491 5.377900799597e+02 -3.089800141708e+03 1.091389342767e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719261144 LenY= 68719164603 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0491 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.709403177363 -544.752537160515 -0.043133983152 -544.816525332865 -0.063988172349 -544.846385351885 -0.029860019020 -544.858508815195 -0.012123463311 -544.869039747153 -0.010530931958 -544.869275761498 -0.000236014345 -544.869337584463 -0.000061822965 -544.869408305076 -0.000070720612 -544.869417011037 -0.000008705961 -544.869410936305 0.000006074732 -544.869411653726 -0.000000717420 -544.869411714287 -0.000000060562 -544.869411742760 -0.000000028473 -544.869411747922 -0.000000005162 -544.869411749086 -0.000000001164 -544.869411749321 -0.000000000235 -544.869411749405 -0.000000000084 -544.869411749445 -0.000000000040 -544.869411749453 -0.000000000008 -544.869411749 20 1.0492 5.378124756901e+02 -3.091283188243e+03 1.092105126215e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719261144 LenY= 68719164603 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0492 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.714068972498 -544.756403937457 -0.042334964960 -544.819438163321 -0.063034225864 -544.849387628311 -0.029949464989 -544.861826005803 -0.012438377493 -544.874122289471 -0.012296283668 -544.874386305156 -0.000264015685 -544.874438844508 -0.000052539352 -544.874514671300 -0.000075826792 -544.874525533379 -0.000010862079 -544.874531208564 -0.000005675185 -544.874531950977 -0.000000742413 -544.874532012524 -0.000000061548 -544.874532038802 -0.000000026278 -544.874532043790 -0.000000004987 -544.874532044641 -0.000000000851 -544.874532044785 -0.000000000144 -544.874532044830 -0.000000000045 -544.874532044856 -0.000000000026 -544.874532044854 0.000000000002 -544.874532045 20 1.0488 5.378495206331e+02 -3.093178669051e+03 1.093018539967e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719261144 LenY= 68719164603 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0488 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.717294150390 -544.758938586090 -0.041644435699 -544.821158891802 -0.062220305712 -544.850923731823 -0.029764840021 -544.862967988278 -0.012044256455 -544.877591796973 -0.014623808695 -544.878111224100 -0.000519427127 -544.878157441265 -0.000046217165 -544.878242240462 -0.000084799197 -544.878257163267 -0.000014922805 -544.878274864471 -0.000017701203 -544.878275802928 -0.000000938457 -544.878275873487 -0.000000070559 -544.878275901537 -0.000000028050 -544.878275906996 -0.000000005459 -544.878275907829 -0.000000000833 -544.878275908018 -0.000000000188 -544.878275908046 -0.000000000028 -544.878275908042 0.000000000004 -544.878275908 19 1.0480 5.379004893607e+02 -3.095494156078e+03 1.094133969228e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719261144 LenY= 68719164603 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0480 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.719263808948 -544.760146425068 -0.040882616119 -544.819677777687 -0.059531352620 -544.849639941976 -0.029962164289 -544.858095571726 -0.008455629750 -544.875089664606 -0.016994092881 -544.880483262739 -0.005393598133 -544.880609087151 -0.000125824411 -544.880768585179 -0.000159498028 -544.880798938570 -0.000030353391 -544.880802511709 -0.000003573139 -544.880828724515 -0.000026212806 -544.880829400588 -0.000000676073 -544.880829429550 -0.000000028962 -544.880829437980 -0.000000008430 -544.880829440807 -0.000000002826 -544.880829441338 -0.000000000531 -544.880829441545 -0.000000000207 -544.880829441560 -0.000000000015 -544.880829441552 0.000000000008 -544.880829442 20 1.0470 5.379619744665e+02 -3.098163476032e+03 1.095420811967e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719261144 LenY= 68719164603 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0470 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.720407878953 -544.760595612458 -0.040187733505 -544.815455647784 -0.054860035326 -544.845214925006 -0.029759277222 -544.835155369241 0.010059555765 -544.810476644420 0.024678724821 -544.810509746380 -0.000033101960 -544.840503385861 -0.029993639481 -544.866003610833 -0.025500224972 -544.875287465357 -0.009283854524 -544.878989589683 -0.003702124327 -544.878904981102 0.000084608582 -544.878897095468 0.000007885634 -544.881652294169 -0.002755198701 -544.882298960776 -0.000646666607 -544.882430735279 -0.000131774503 -544.882466331566 -0.000035596287 -544.882469518127 -0.000003186561 -544.882470310260 -0.000000792133 -544.882470393538 -0.000000083278 -544.882470402109 -0.000000008571 -544.882470403698 -0.000000001589 -544.882470403941 -0.000000000243 -544.882470404003 -0.000000000062 -544.882470404043 -0.000000000040 -544.882470404058 -0.000000000015 -544.882470404 26 1.0462 5.380248578660e+02 -3.100874341771e+03 1.096729633191e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719261144 LenY= 68719164603 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0462 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.721139952037 -544.760913638613 -0.039773686575 -544.811336150202 -0.050422511589 -544.839871837580 -0.028535687378 -544.834312868898 0.005558968681 -544.801153818026 0.033159050872 -544.801177580618 -0.000023762592 -544.813056666584 -0.011879085966 -544.840210178553 -0.027153511968 -544.864429990177 -0.024219811625 -544.875300787809 -0.010870797632 -544.880028881972 -0.004728094163 -544.881739320128 -0.001710438156 -544.879683016169 0.002056303960 -544.879563792065 0.000119224104 -544.883379521292 -0.003815729227 -544.883441876059 -0.000062354767 -544.883569596487 -0.000127720428 -544.883585160090 -0.000015563602 -544.883589027527 -0.000003867437 -544.883589342796 -0.000000315269 -544.883589391583 -0.000000048786 -544.883589395536 -0.000000003953 -544.883589395951 -0.000000000415 -544.883589396025 -0.000000000074 -544.883589396036 -0.000000000011 -544.883589396043 -0.000000000007 -544.883589396055 -0.000000000013 -544.883589396 28 1.0455 5.380649956825e+02 -3.102800047897e+03 1.097664145682e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719261144 LenY= 68719164603 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0455 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.722201671310 -544.762085301824 -0.039883630514 -544.814204936795 -0.052119634971 -544.843488005191 -0.029283068396 -544.848724953304 -0.005236948113 -544.814699619762 0.034025333541 -544.816925045308 -0.002225425546 -544.809925352396 0.006999692912 -544.801192914374 0.008732438023 -544.801209782243 -0.000016867869 -544.810385041472 -0.009175259229 -544.833928865709 -0.023543824237 -544.861332713918 -0.027403848209 -544.875621910409 -0.014289196491 -544.880585400800 -0.004963490391 -544.882230399728 -0.001644998928 -544.882908093962 -0.000677694234 -544.883300417988 -0.000392324026 -544.873472076812 0.009828341176 -544.880778229673 -0.007306152861 -544.880876564356 -0.000098334683 -544.881162327509 -0.000285763153 -544.881566649031 -0.000404321522 -544.881527239689 0.000039409342 -544.884404394834 -0.002877155144 -544.884415781559 -0.000011386725 -544.884418583952 -0.000002802393 -544.884419853528 -0.000001269576 -544.884419968555 -0.000000115027 -544.884419985617 -0.000000017062 -544.884419988146 -0.000000002529 -544.884419988668 -0.000000000523 -544.884419988828 -0.000000000160 -544.884419988880 -0.000000000052 -544.884419988902 -0.000000000023 -544.884419988907 -0.000000000005 -544.884419989 36 1.0454 5.380940393598e+02 -3.104048393026e+03 1.098267024413e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719261144 LenY= 68719164603 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0454 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.721163307081 -544.760483977013 -0.039320669932 -544.802350610790 -0.041866633778 -544.823316087402 -0.020965476612 -544.827029686075 -0.003713598673 -544.802208958672 0.024820727403 -544.801570674107 0.000638284565 -544.801585041613 -0.000014367506 -544.810954162012 -0.009369120399 -544.835281486830 -0.024327324818 -544.860799551484 -0.025518064654 -544.873381432683 -0.012581881199 -544.878528172376 -0.005146739693 -544.880956576462 -0.002428404086 -544.882987455375 -0.002030878913 -544.883618054363 -0.000630598988 -544.884106546798 -0.000488492435 -544.884391731011 -0.000285184213 -544.884288262472 0.000103468539 -544.884551274487 -0.000263012015 -544.884565936420 -0.000014661933 -544.884565849021 0.000000087399 -544.884565997415 -0.000000148394 -544.884565997776 -0.000000000361 -544.884565997967 -0.000000000191 -544.884565997948 0.000000000019 -544.884565997981 -0.000000000033 -544.884565997983 -0.000000000002 -544.884565997986 -0.000000000003 -544.884565998 29 1.0443 5.380682184816e+02 -3.104092554034e+03 1.098308644843e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719261144 LenY= 68719164603 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0443 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.722952440720 -544.762467449189 -0.039515008469 -544.809900941738 -0.047433492549 -544.836881856732 -0.026980914994 -544.846403263299 -0.009521406567 -544.805155385646 0.041247877652 -544.808274041324 -0.003118655678 -544.801456001411 0.006818039913 -544.800069215365 0.001386786046 -544.800083328578 -0.000014113213 -544.800072215190 0.000011113388 -544.800092644433 -0.000020429243 -544.800093309024 -0.000000664591 -544.800093073071 0.000000235953 -544.800096140046 -0.000003066975 -544.800098204540 -0.000002064494 -544.800100452426 -0.000002247887 -544.800104206183 -0.000003753757 -544.800116942839 -0.000012736656 -544.800128237757 -0.000011294918 -544.800144985674 -0.000016747917 -544.800199131626 -0.000054145951 -544.800258395557 -0.000059263931 -544.800324143373 -0.000065747817 -544.800556480934 -0.000232337561 -544.800855662688 -0.000299181754 -544.801106350908 -0.000250688220 -544.802052676255 -0.000946325347 -544.803468651496 -0.001415975241 -544.804475384607 -0.001006733111 -544.807776013252 -0.003300628644 -544.812566732181 -0.004790718930 -544.816892782739 -0.004326050558 -544.822271924100 -0.005379141360 -544.831226476569 -0.008954552469 -544.837221155523 -0.005994678954 -544.842543356430 -0.005322200908 -544.846903890984 -0.004360534554 -544.850762955778 -0.003859064794 -544.852952419520 -0.002189463742 -544.854599614908 -0.001647195388 -544.855599477059 -0.000999862151 -544.856412087647 -0.000812610588 -544.856798854629 -0.000386766982 -544.857136144125 -0.000337289496 -544.857197631875 -0.000061487750 -544.857391657217 -0.000194025342 -544.857667120865 -0.000275463647 -544.857574568518 0.000092552347 -544.878233957103 -0.020659388585 -544.885419132701 -0.007185175599 -544.885534706649 -0.000115573948 -544.885591317257 -0.000056610608 -544.885610149591 -0.000018832334 -544.885612288381 -0.000002138789 -544.885612431176 -0.000000142796 -544.885612457783 -0.000000026607 -544.885612460896 -0.000000003113 -544.885612462067 -0.000000001171 -544.885612462593 -0.000000000526 -544.885612462755 -0.000000000161 -544.885612462787 -0.000000000033 -544.885612462788 -0.000000000000 -544.885612463 63 1.0452 5.381044308161e+02 -3.104730643035e+03 1.098599693374e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719261144 LenY= 68719164603 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0452 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.722888066100 -544.762193687020 -0.039305620920 -544.804529973245 -0.042336286225 -544.826100177073 -0.021570203828 -544.838936817232 -0.012836640159 -544.804625606003 0.034311211229 -544.804173188261 0.000452417743 -544.804186372969 -0.000013184708 -544.817516924639 -0.013330551670 -544.846242977669 -0.028726053031 -544.869373326418 -0.023130348749 -544.878915034266 -0.009541707848 -544.882712595309 -0.003797561043 -544.884306026247 -0.001593430938 -544.885206461647 -0.000900435400 -544.885183504678 0.000022956969 -544.884725285225 0.000458219453 -544.885925636017 -0.001200350792 -544.886152213438 -0.000226577421 -544.886153181393 -0.000000967955 -544.886154531527 -0.000001350134 -544.886154514356 0.000000017171 -544.886154543580 -0.000000029224 -544.886154550974 -0.000000007394 -544.886154551100 -0.000000000126 -544.886154551354 -0.000000000254 -544.886154551389 -0.000000000035 -544.886154551396 -0.000000000006 -544.886154551 28 1.0441 5.380998465798e+02 -3.104892277542e+03 1.098685452863e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719261144 LenY= 68719164603 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0441 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.722773665596 -544.762172660281 -0.039398994685 -544.806717628536 -0.044544968255 -544.831481215489 -0.024763586953 -544.842031316210 -0.010550100721 -544.804346923052 0.037684393158 -544.805689563380 -0.001342640327 -544.800815505392 0.004874057988 -544.800328273752 0.000487231640 -544.800335617373 -0.000007343621 -544.800332392851 0.000003224522 -544.800360015775 -0.000027622924 -544.800360488273 -0.000000472498 -544.800359551229 0.000000937044 -544.800361270174 -0.000001718945 -544.800360849722 0.000000420452 -544.800360656166 0.000000193556 -544.800360661601 -0.000000005435 -544.800360666542 -0.000000004941 -544.800360669583 -0.000000003041 -544.800360670376 -0.000000000793 -544.800360670776 -0.000000000400 -544.800360670871 -0.000000000095 -544.800360670878 -0.000000000007 -544.800360671 24 0.9976 5.380134622738e+02 -3.105071725534e+03 1.098816882109e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719261144 LenY= 68719164603 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.9976 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.725310663468 -544.763837077558 -0.038526414091 -544.798944191798 -0.035107114240 -544.808955228830 -0.010011037032 -544.825452780691 -0.016497551861 -544.808210744139 0.017242036552 -544.803270581936 0.004940162203 -544.802573067599 0.000697514336 -544.802563968384 0.000009099215 -544.802571749085 -0.000007780701 -544.802574357404 -0.000002608318 -544.802608886383 -0.000034528979 -544.802609253544 -0.000000367161 -544.802608300433 0.000000953111 -544.802609927991 -0.000001627558 -544.802609545492 0.000000382499 -544.802609442942 0.000000102550 -544.802609447001 -0.000000004060 -544.802609449511 -0.000000002510 -544.802609451178 -0.000000001667 -544.802609451624 -0.000000000445 -544.802609451739 -0.000000000115 -544.802609451773 -0.000000000034 -544.802609451783 -0.000000000010 -544.802609452 24 0.9935 5.379999691559e+02 -3.105788879777e+03 1.099190362663e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719261144 LenY= 68719164603 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.9935 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.725739940972 -544.763913056533 -0.038173115561 -544.779958826335 -0.016045769801 -544.785796058442 -0.005837232107 -544.820116964918 -0.034320906476 -544.812135077938 0.007981886979 -544.803806931111 0.008328146827 -544.803357758477 0.000449172634 -544.803314886284 0.000042872193 -544.803336088835 -0.000021202551 -544.803339277660 -0.000003188824 -544.803381440775 -0.000042163115 -544.803382049651 -0.000000608876 -544.803381918400 0.000000131251 -544.803384634701 -0.000002716301 -544.803386092965 -0.000001458264 -544.803387616713 -0.000001523748 -544.803391347667 -0.000003730954 -544.803400193838 -0.000008846171 -544.803407377228 -0.000007183390 -544.803421104696 -0.000013727468 -544.803458161059 -0.000037056363 -544.803493243388 -0.000035082330 -544.803544123315 -0.000050879927 -544.803698635037 -0.000154511721 -544.803862284846 -0.000163649810 -544.804058448215 -0.000196163369 -544.804653697661 -0.000595249446 -544.805430078668 -0.000776381007 -544.806056632811 -0.000626554143 -544.808312067626 -0.002255434815 -544.810990377265 -0.002678309639 -544.813408250426 -0.002417873161 -544.837468821946 -0.024060571521 -544.862375172473 -0.024906350527 -544.859148743988 0.003226428485 -544.862182493234 -0.003033749246 -544.803382014367 0.058800478867 -544.803382003917 0.000000010450 -544.803382006952 -0.000000003035 -544.803382011355 -0.000000004403 -544.803382010883 0.000000000472 -544.803382012292 -0.000000001409 -544.803382010366 0.000000001926 -544.803382008557 0.000000001810 -544.803382005462 0.000000003095 -544.803382004876 0.000000000586 -544.803382003650 0.000000001226 -544.803382003020 0.000000000630 -544.803382002690 0.000000000330 -544.803382002680 0.000000000010 -544.803382002821 -0.000000000141 -544.803382002912 -0.000000000091 -544.803382003072 -0.000000000161 -544.803382003062 0.000000000010 -544.803382004552 -0.000000001490 -544.803382005157 -0.000000000605 -544.803382002705 0.000000002451 -544.803382002698 0.000000000007 -544.803382003 59 0.9852 5.380726982201e+02 -3.107513167747e+03 1.100016144375e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719261144 LenY= 68719164603 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.9852 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.726125283327 -544.764107812455 -0.037982529128 -544.771168536309 -0.007060723854 -544.789075739326 -0.017907203017 -544.820637969751 -0.031562230426 -544.813417170408 0.007220799343 -544.804396902679 0.009020267729 -544.803727294639 0.000669608040 -544.803685508803 0.000041785835 -544.803707541475 -0.000022032671 -544.803711442638 -0.000003901164 -544.803762997522 -0.000051554884 -544.803763615503 -0.000000617981 -544.803763550414 0.000000065089 -544.803766482356 -0.000002931942 -544.803768345735 -0.000001863378 -544.803770180171 -0.000001834436 -544.803775075158 -0.000004894987 -544.803786477406 -0.000011402248 -544.803796102834 -0.000009625428 -544.803815066863 -0.000018964030 -544.803868940538 -0.000053873674 -544.803919503820 -0.000050563282 -544.803999041745 -0.000079537925 -544.804244803039 -0.000245761295 -544.804499230382 -0.000254427342 -544.804842605841 -0.000343375459 -544.805860312134 -0.001017706294 -544.807171859524 -0.001311547389 -544.808276175421 -0.001104315897 -544.812270443706 -0.003994268285 -544.816367722569 -0.004097278863 -544.820466995800 -0.004099273231 -544.849195687761 -0.028728691962 -544.869755740457 -0.020560052695 -544.865452887038 0.004302853418 -544.866361792619 -0.000908905581 -544.803763696380 0.062598096239 -544.803763585141 0.000000111240 -544.803763568239 0.000000016902 -544.803763579736 -0.000000011497 -544.803763579767 -0.000000000031 -544.803763593854 -0.000000014087 -544.803763590830 0.000000003024 -544.803763599954 -0.000000009124 -544.803763592454 0.000000007500 -544.803763593840 -0.000000001385 -544.803763599932 -0.000000006093 -544.803763599929 0.000000000004 -544.803763601174 -0.000000001245 -544.803763597721 0.000000003452 -544.803763595746 0.000000001976 -544.803763589576 0.000000006169 -544.803763587389 0.000000002188 -544.803763579898 0.000000007491 -544.803763575868 0.000000004030 -544.803763571206 0.000000004663 -544.803763570622 0.000000000584 -544.803763572045 -0.000000001423 -544.803763573155 -0.000000001110 -544.803763578102 -0.000000004947 -544.803763577256 0.000000000847 -544.803763582542 -0.000000005286 -544.803763579162 0.000000003380 -544.803763584819 -0.000000005658 -544.803763582776 0.000000002043 -544.803763588767 -0.000000005991 -544.803763588546 0.000000000220 -544.803763585575 0.000000002971 -544.803763583102 0.000000002473 -544.803763576675 0.000000006427 -544.803763570740 0.000000005935 -544.803763570467 0.000000000272 -544.803763572516 -0.000000002048 -544.803763573662 -0.000000001146 -544.803763574919 -0.000000001257 -544.803763573988 0.000000000932 -544.803763572071 0.000000001917 -544.803763571281 0.000000000789 -544.803763571085 0.000000000197 -544.803763573641 -0.000000002556 -544.803763574032 -0.000000000392 -544.803763575890 -0.000000001857 -544.803763575351 0.000000000538 -544.803763577530 -0.000000002179 -544.803763578 85 0.9829 5.380824149490e+02 -3.108683987686e+03 1.100594137679e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719261144 LenY= 68719164603 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.9829 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 (Enter /opt/g16/c02-avx2/g16/l716.exe) 0.000 0.000 0.000 0.000 0.000 0.000 833.011 2.189 182.715 18.144 -2.759 145.012 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C C C C C C C C H H H H H H H H H H H H C C C C H C H C H H H H H H 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 13 13 13 13 1 13 1 13 1 1 1 1 1 1 -0.02772 -0.01075 0.01763 0.00409 0.00902 0.00346 -0.00356 -0.00339 0.00152 0.00092 -0.00203 0.00082 0.00087 -0.00135 -0.00211 0.00044 0.00088 -0.00127 0.00016 -0.00053 0.00413 0.00405 -0.00200 -0.00084 -0.00036 0.00022 0.00023 0.00518 -0.00022 -0.00054 0.00058 -0.00076 0.00000 0.00027 -15.58356 -6.04384 9.90828 2.30047 5.06827 1.94726 -2.00164 -1.90765 3.40350 2.06344 -4.53650 1.82969 1.93570 -3.01996 -4.72473 0.98281 1.97251 -2.84820 0.36402 -1.17563 2.32116 2.27721 -1.12193 -0.47433 -0.80675 0.12584 0.50685 2.91289 -0.49839 -1.21155 1.29884 -1.70963 0.00757 0.59319 -5.56060 -2.15659 3.53552 0.82087 1.80848 0.69483 -0.71423 -0.68070 1.21446 0.73629 -1.61874 0.65288 0.69070 -1.07760 -1.68590 0.35069 0.70384 -1.01631 0.12989 -0.41949 0.82825 0.81256 -0.40033 -0.16925 -0.28787 0.04490 0.18086 1.03939 -0.17784 -0.43231 0.46346 -0.61004 0.00270 0.21167 -5.19812 -2.01601 3.30505 0.76736 1.69059 0.64953 -0.66768 -0.63632 1.13529 0.68829 -1.51321 0.61032 0.64568 -1.00735 -1.57600 0.32783 0.65796 -0.95006 0.12142 -0.39215 0.77426 0.75960 -0.37424 -0.15822 -0.26910 0.04198 0.16907 0.97164 -0.16624 -0.40413 0.43325 -0.57027 0.00252 0.19787 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 0.018096 -0.002211 -0.012959 -0.009250 -0.008146 -0.007931 0.014059 0.008719 -0.003880 -0.002034 0.004038 -0.001623 0.000012 0.000024 0.003491 -0.001644 0.000002 -0.000007 -0.000183 -0.000149 -0.004938 0.000955 0.007113 0.000586 -0.002634 -0.000016 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