Gaussian 16 5-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 29 29 (5D, 7F) def2SVP 160.1278 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;26;29;8;9;10;11;12;13;14;15;16;17;22;23;24;25;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4998,-1.1928,-.9359;-1.1813,.0037,-.0198;-1.5208,1.452,-.415;-2.9825,1.3432,.0873;-2.7514,-.1091,.5031;-2.9632,-1.2966,-.4376;-1.5944,-.2779,1.3973;-.8456,-2.0601,-.7451;-1.4126,-.932,-1.9995;-1.4417,1.6118,-1.4994;-.8718,2.1889,.0887;-3.2714,2.018,.9082;-3.729,1.4362,-.7126;-3.7076,-1.0844,-1.2166;-3.2483,-2.2357,.0625;-1.3847,-1.2861,1.7676;-1.3885,.5147,2.1228;1.07,.0347,-.0125;1.6319,1.1946,-.3526;1.6125,-1.1108,.3853;3.0431,1.1897,.2011;1.3514,1.8103,-1.2098;1.1862,-1.798,1.1201;3.0435,1.2158,1.3068;3.646,2.0274,-.1743;3.0837,-1.2253,.0018;3.5849,-1.7092,.8639;3.2602,-1.8626,-.8808;3.6929,.0141,-.2772; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9750365.1.houk_pod_xgold.q/Gau-28546.inp" -scrdir="/work/9750365.1.houk_pod_xgold.q/" nproc=12 mem=24GB #p uwb97xd guess=(mix,always) def2svp irc=(LQA,calcfc,maxpoints=25) 1/10=4,18=10,26=3,38=1,42=25,44=3,45=2,172=1/1,23 2/12=2,17=6,18=5,29=1,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/10=4,18=10,26=3,42=25,44=3,45=2/23(2) 2/29=1/2 99/5=20/99 2/29=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 7/10=1,25=1/1,2,3,16 1/18=10,26=3,42=25,44=3,45=2/23(-8) 2/29=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/5=20,9=1/99 K-TS-cyclohexadiene-O-2-fo_tight_redo_irc 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12 12 12 12 1 1 1 1 12 1 1 16 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 1 1 1 0 1 1 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Maximum points per path 25 Step size 0.100 bohr Integration scheme LQA Initial Hessian CalcFC Hessian evaluation All updating Hessian updating method Bofill 0.10000e-02 0.10000e-05 F 29 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. -10.31598 -10.30873 -10.30863 -10.30648 -10.30638 -10.30256 -10.29180 -10.28177 -1.11578 -1.03054 -0.89132 -0.86568 -0.84516 -0.82244 -0.77517 -0.72146 -0.70286 -0.69796 -0.67145 -0.59368 -0.58826 -0.57766 -0.56847 -0.55859 -0.55409 -0.54311 -0.51556 -0.50629 -0.49879 -0.48948 -0.48075 -0.47966 -0.47498 -0.45071 -0.44289 -0.42288 -0.39596 -0.39208 -0.38461 -0.34684 -0.33262 -0.31661 -0.24588 0.01596 0.11854 0.12403 0.13749 0.14536 0.15660 0.17136 0.17671 0.17989 0.18782 0.19943 0.20106 0.20984 0.21331 0.22176 0.22806 0.23679 0.24186 0.25448 0.26772 0.27239 0.27420 0.29053 0.30472 0.32363 0.33303 0.35122 0.35345 0.37390 0.39239 0.43660 0.44028 0.44998 0.46574 0.48207 0.48751 0.50452 0.53409 0.54423 0.55579 0.56922 0.57846 0.58192 0.59009 0.59759 0.61432 0.63177 0.63960 0.64938 0.66573 0.67119 0.67495 0.68911 0.70452 0.71045 0.71158 0.71850 0.72299 0.72835 0.73376 0.73686 0.73979 0.74368 0.74740 0.75749 0.75913 0.76816 0.76967 0.78020 0.78578 0.79105 0.80259 0.80895 0.81842 0.82473 0.83404 0.83796 0.85335 0.87602 0.89446 0.90128 0.92759 0.94096 0.96067 0.98071 0.99081 1.00601 1.04633 1.06662 1.08972 1.09940 1.12465 1.14425 1.18029 1.23185 1.24261 1.28898 1.29737 1.33679 1.34577 1.38587 1.39486 1.41591 1.46837 1.48598 1.51915 1.53403 1.54842 1.58230 1.60780 1.61677 1.63979 1.65994 1.67387 1.68664 1.70479 1.72041 1.73027 1.74430 1.75859 1.77179 1.77703 1.78902 1.80380 1.81233 1.84113 1.84946 1.85685 1.86569 1.87114 1.88169 1.88644 1.89289 1.89857 1.90320 1.90886 1.93062 1.94130 1.94637 1.95773 1.96889 1.97419 1.97776 1.98792 2.00319 2.00937 2.01738 2.02211 2.03128 2.05558 2.05945 2.10947 2.11551 2.13534 2.15384 2.16044 2.17219 2.17440 2.18436 2.21055 2.25366 2.25738 2.30210 2.31482 2.32686 2.33475 2.34233 2.35249 2.35282 2.38556 2.39550 2.41223 2.44254 2.46396 2.50601 2.52603 2.52849 2.55256 2.58757 2.62003 2.62660 2.63515 2.67489 2.68867 2.72678 2.72965 2.76662 2.81168 2.85272 2.86287 2.87160 2.89176 2.89326 2.92862 2.95205 2.95886 2.96876 2.98207 2.98910 3.00158 3.00805 3.01952 3.03855 3.04346 3.06417 3.12249 3.15911 3.17848 3.18148 3.20788 3.24089 3.29511 3.48148 3.58042 -19.24388 -10.34183 -10.33940 -10.32078 -10.31860 -10.31598 -10.30873 -10.30863 -10.30648 -10.30638 -10.30256 -10.29180 -10.28177 -1.11578 -1.03054 -0.89132 -0.86568 -0.84516 -0.82244 -0.77517 -0.72146 -0.70286 -0.69796 -0.67145 -0.59368 -0.58826 -0.57766 -0.56847 -0.55859 -0.55409 -0.54311 -0.51556 -0.50629 -0.49879 -0.48948 -0.48075 -0.47966 -0.47498 -0.45071 -0.44289 -0.42288 -0.39596 -0.39208 -0.38461 -0.34684 -0.33262 -0.31661 -0.24588 0.01596 0.11854 0.12403 0.13749 0.14536 0.15660 0.17136 0.17671 0.17989 0.18782 0.19943 0.20106 0.20984 0.21331 0.22176 0.22806 0.23679 0.24186 0.25448 0.26772 0.27239 0.27420 0.29053 0.30472 0.32363 0.33303 0.35122 0.35345 0.37390 0.39239 0.43660 0.44028 0.44998 0.46574 0.48207 0.48751 0.50452 0.53409 0.54423 0.55579 0.56922 0.57846 0.58192 0.59009 0.59759 0.61432 0.63177 0.63960 0.64938 0.66573 0.67119 0.67495 0.68911 0.70452 0.71045 0.71158 0.71850 0.72299 0.72835 0.73376 0.73686 0.73979 0.74368 0.74740 0.75749 0.75913 0.76816 0.76967 0.78020 0.78578 0.79105 0.80259 0.80895 0.81842 0.82473 0.83404 0.83796 0.85335 0.87602 0.89446 0.90128 0.92759 0.94096 0.96067 0.98071 0.99081 1.00601 1.04633 1.06662 1.08972 1.09940 1.12465 1.14425 1.18029 1.23185 1.24261 1.28898 1.29737 1.33679 1.34577 1.38587 1.39486 1.41591 1.46837 1.48598 1.51915 1.53403 1.54842 1.58230 1.60780 1.61677 1.63979 1.65994 1.67387 1.68664 1.70479 1.72041 1.73027 1.74430 1.75859 1.77179 1.77703 1.78902 1.80380 1.81233 1.84113 1.84946 1.85685 1.86569 1.87114 1.88169 1.88644 1.89289 1.89857 1.90320 1.90886 1.93062 1.94130 1.94637 1.95773 1.96889 1.97419 1.97776 1.98792 2.00319 2.00937 2.01738 2.02211 2.03128 2.05558 2.05945 2.10947 2.11551 2.13534 2.15384 2.16044 2.17219 2.17440 2.18436 2.21055 2.25366 2.25738 2.30210 2.31482 2.32686 2.33475 2.34233 2.35249 2.35282 2.38556 2.39550 2.41223 2.44254 2.46396 2.50601 2.52603 2.52849 2.55256 2.58757 2.62003 2.62660 2.63515 2.67489 2.68867 2.72678 2.72965 2.76662 2.81168 2.85272 2.86287 2.87160 2.89176 2.89326 2.92862 2.95205 2.95886 2.96876 2.98207 2.98910 3.00158 3.00805 3.01952 3.03855 3.04346 3.06417 3.12249 3.15911 3.17848 3.18148 3.20788 3.24089 3.29511 3.48148 3.58042 -2.5281 -0.2638 0.3240 2.5624 -85.3833 -74.8914 -77.2284 -0.9177 4.4092 -1.5656 -6.2156 4.2763 1.9393 -0.9177 4.4092 -1.5656 -23.0603 -3.0589 -2.2646 13.4777 1.2087 0.4202 2.5285 1.1061 1.3033 -1.5429 -3013.8722 -669.1519 -293.2497 -7.5843 68.4958 3.5215 -9.4505 4.5679 -1.1141 -534.8338 -516.8259 -154.4302 -0.2611 -9.6445 -5.6668 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;26;29;8;9;10;11;12;13;14;15;16;17;22;23;24;25;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4124,-1.0847,-.9448;-.7949,.0238,-.0456;-1.4501,1.3726,-.4405;-2.9239,1.2412,.0659;-2.8947,-.1517,.6533;-2.884,-1.2135,-.4243;-1.5227,-.2608,1.2995;-.8689,-2.0339,-.8251;-1.356,-.8114,-2.0092;-1.3799,1.5599,-1.5227;-.9582,2.2115,.0736;-3.1407,2.0064,.8277;-3.6653,1.3459,-.7387;-3.6323,-1.0298,-1.208;-3.0641,-2.2196,-.0128;-1.2976,-1.2569,1.7096;-1.3173,.5041,2.0635;.7421,.0373,-.0102;1.4829,1.1905,-.2391;1.4608,-1.1147,.3012;2.9496,1.1728,.0736;1.0254,2.1295,-.536;.9565,-2.0294,.6044;3.0931,1.3527,1.1636;3.4795,1.979,-.4559;2.9516,-1.194,.1539;3.3968,-1.5083,1.128;3.2,-1.996,-.5656;3.5712,-.027,-.3132; 0.000000 1.555173 0.000000 2.508874 1.550700 0.000000 2.952318 2.455007 1.563852 0.000000 2.370944 2.219904 2.367790 1.511961 0.000000 1.566240 2.457331 2.957088 2.503512 1.512852 0.000000 2.393243 1.555551 2.387609 2.396043 1.520444 2.394205 0.000000 1.100254 2.201618 3.477098 3.967775 3.135600 2.212308 2.843459 0.000000 1.100430 2.206405 2.690714 3.313256 3.145061 2.237931 3.358323 1.770241 0.000000 2.707263 2.209923 1.100557 2.238127 3.155776 3.340769 3.361532 3.696361 2.420848 0.000000 3.479785 2.197091 1.100035 2.192173 3.109786 3.960770 2.816689 4.340438 3.692535 1.775016 0.000000 3.960278 3.193119 2.206355 1.101300 2.179027 3.464259 2.824961 4.921048 4.378740 2.970597 2.318241 0.000000 3.320539 3.235336 2.235322 1.099108 2.184973 2.694375 3.365443 4.387491 3.406012 2.425639 2.955988 1.779108 0.000000 2.236174 3.242223 3.335078 2.698555 2.186207 1.099051 3.365899 2.965016 2.423063 3.446623 4.393167 3.688384 2.421790 0.000000 2.210123 3.191078 3.961353 3.464620 2.179190 1.101878 2.816917 2.348000 2.980985 4.404720 4.906916 4.309491 3.688019 1.779683 0.000000 2.662391 2.230111 3.400095 3.404037 2.210916 2.659357 1.100555 2.685539 3.745837 4.288241 3.849919 3.850196 4.286601 3.743665 2.648380 0.000000 3.403427 2.225291 2.653680 2.667411 2.215191 3.405024 1.100481 3.871286 4.280117 3.738941 2.646509 2.666240 3.751578 4.291298 3.844646 1.796378 0.000000 2.602708 1.537500 2.602731 3.859371 3.701602 3.858046 2.633128 2.747568 3.019668 3.018076 2.761413 4.433469 4.654928 4.659285 4.424994 2.965263 2.959621 0.000000 3.749319 2.566570 2.945574 4.417623 4.664847 4.988329 3.675196 4.033752 3.898777 3.159030 2.664422 4.814719 5.174726 5.659865 5.688176 4.185485 3.689755 1.389658 0.000000 3.131819 2.550426 3.900057 4.983092 4.474514 4.406043 3.259910 2.746054 3.655703 4.306904 4.119126 5.585000 5.780368 5.312679 4.668362 3.100366 3.666639 1.393040 2.367807 0.000000 5.016027 3.918676 4.434151 5.873877 6.020426 6.322446 4.853798 5.066727 5.178188 4.630560 4.043445 6.193151 6.666827 7.058024 6.905106 5.159307 4.755331 2.483860 1.499753 2.738855 0.000000 4.054754 2.826327 2.590377 4.092424 4.688786 5.145026 3.946523 4.583190 4.060824 2.661404 2.076731 4.385332 4.759997 5.668049 5.992693 4.680448 3.858436 2.175808 1.085908 3.378679 2.233705 0.000000 2.983983 2.775909 4.296244 5.103407 4.284859 4.058796 3.123748 2.318601 3.696276 4.781895 4.683312 5.755411 5.878600 5.034074 4.072158 2.626610 3.703782 2.166753 3.369911 1.087568 3.808967 4.312963 0.000000 5.539517 4.283156 4.818173 6.117357 6.194954 6.695767 4.891613 5.578717 5.877529 5.221770 4.282376 6.277012 7.021073 7.518836 7.215056 5.136796 4.580594 2.938653 2.141678 3.081688 1.114037 2.787074 4.039363 0.000000 5.792782 4.718302 4.966839 6.466868 6.811777 7.119525 5.755020 5.928617 5.794974 4.992731 4.475230 6.743591 7.178409 7.758674 7.787406 6.162885 5.615360 3.385634 2.157603 3.770898 1.100503 2.460081 4.853541 1.778856 0.000000 4.501551 3.944581 5.129972 6.360823 5.959462 5.864279 4.712014 4.032464 4.835454 5.399727 5.185633 6.914707 7.143662 6.725384 6.104815 4.525471 4.975339 2.534775 2.827982 1.500232 2.368180 3.902831 2.209373 2.743206 3.273878 0.000000 5.253985 4.614710 5.852614 6.974212 6.453588 6.476541 5.078156 4.720966 5.737365 6.265542 5.823670 7.428502 7.842503 7.422608 6.599292 4.736961 5.210379 3.275969 3.579907 2.141702 2.915537 4.650425 2.549641 2.877337 3.831041 1.116152 0.000000 4.716800 4.506583 5.743414 6.955588 6.483208 6.135750 5.365950 4.077361 4.923855 5.876669 5.949959 7.626575 7.637422 6.930149 6.292399 5.094197 5.793854 3.237867 3.634353 2.133728 3.242300 4.663599 2.530464 3.770319 3.986260 1.105711 1.773390 0.000000 5.133622 4.374646 5.214320 6.628612 6.538894 6.564306 5.348209 4.899438 5.269680 5.338011 5.067149 7.105362 7.377881 7.327856 6.994643 5.413808 5.461528 2.846027 2.418440 2.452464 1.405566 3.343865 3.418786 2.076795 2.013140 1.401393 2.074058 2.019482 0.000000 2.0096324 0.4929571 0.4408127 Grimme-D2 -0.0216557977 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= 274 274 274 274 274 MxSgAt= 29 MxSgA2= 29. 0 forward 160.1278 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;26;29;8;9;10;11;12;13;14;15;16;17;22;23;24;25;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4998,-1.1928,-.9359;-1.1813,.0037,-.0198;-1.5208,1.452,-.415;-2.9825,1.3432,.0873;-2.7514,-.1091,.5031;-2.9632,-1.2966,-.4376;-1.5944,-.2779,1.3973;-.8456,-2.0601,-.7451;-1.4126,-.932,-1.9995;-1.4417,1.6118,-1.4994;-.8718,2.1889,.0887;-3.2714,2.018,.9082;-3.729,1.4362,-.7126;-3.7076,-1.0844,-1.2166;-3.2483,-2.2357,.0625;-1.3847,-1.2861,1.7676;-1.3885,.5147,2.1228;1.07,.0347,-.0125;1.6319,1.1946,-.3526;1.6125,-1.1108,.3853;3.0431,1.1897,.2011;1.3514,1.8103,-1.2098;1.1862,-1.798,1.1201;3.0435,1.2158,1.3068;3.646,2.0274,-.1743;3.0837,-1.2253,.0018;3.5849,-1.7092,.8639;3.2602,-1.8626,-.8808;3.6929,.0141,-.2772; 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;26;29;8;9;10;11;12;13;14;15;16;17;22;23;24;25;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4998,-1.1928,-.9359;-1.1813,.0037,-.0198;-1.5208,1.452,-.415;-2.9825,1.3432,.0873;-2.7514,-.1091,.5031;-2.9632,-1.2966,-.4376;-1.5945,-.2779,1.3973;-.8456,-2.0601,-.7451;-1.4126,-.932,-1.9995;-1.4417,1.6118,-1.4994;-.8718,2.1889,.0887;-3.2714,2.018,.9082;-3.729,1.4362,-.7126;-3.7076,-1.0844,-1.2166;-3.2483,-2.2357,.0625;-1.3847,-1.2861,1.7676;-1.3885,.5147,2.1228;1.07,.0347,-.0125;1.6319,1.1946,-.3526;1.6125,-1.1108,.3853;3.0431,1.1897,.2011;1.3514,1.8103,-1.2098;1.1862,-1.7981,1.1201;3.0435,1.2158,1.3068;3.646,2.0274,-.1743;3.0837,-1.2253,.0018;3.5849,-1.7092,.8639;3.2602,-1.8626,-.8808;3.6929,.0141,-.2772; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0215859735 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 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;26;29;8;9;10;11;12;13;14;15;16;17;22;23;24;25;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5345,-1.1972,-.9375;-1.2391,.003,-.0218;-1.5558,1.4551,-.415;-3.0188,1.3458,.0877;-2.7835,-.1093,.4977;-2.9991,-1.3018,-.4384;-1.6284,-.2791,1.3985;-.8764,-2.061,-.7454;-1.4482,-.9374,-2.0015;-1.4769,1.6164,-1.4991;-.9043,2.1888,.0896;-3.3103,2.0192,.9089;-3.764,1.4398,-.7134;-3.7424,-1.0905,-1.2188;-3.286,-2.2399,.0626;-1.4184,-1.2874,1.7681;-1.4228,.5139,2.1235;1.0601,.0342,-.0141;1.6119,1.1946,-.3559;1.591,-1.1129,.3854;3.0223,1.19,.2018;1.3309,1.8071,-1.2151;1.1646,-1.7934,1.1261;3.0208,1.2166,1.3072;3.6266,2.0267,-.1737;3.0619,-1.2275,-.0011;3.5626,-1.711,.8612;3.2393,-1.8629,-.8846;3.6694,.0136,-.2778; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0215010420 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 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;26;29;8;9;10;11;12;13;14;15;16;17;22;23;24;25;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5419,-1.2,-.9375;-1.2613,.0033,-.0229;-1.5635,1.4582,-.4136;-3.0277,1.3483,.0889;-2.7904,-.109,.4947;-3.0075,-1.3055,-.4379;-1.6354,-.2792,1.3992;-.881,-2.0613,-.7441;-1.4569,-.9418,-2.0021;-1.4849,1.6219,-1.4975;-.9107,2.1895,.0923;-3.3213,2.0205,.9106;-3.7717,1.4437,-.7133;-3.75,-1.096,-1.2198;-3.2953,-2.2428,.0643;-1.4255,-1.2874,1.7687;-1.4306,.514,2.124;1.0774,.0345,-.0148;1.6231,1.195,-.3578;1.6006,-1.1135,.3864;3.033,1.1908,.2032;1.342,1.8057,-1.2182;1.1745,-1.7886,1.132;3.0297,1.2177,1.3085;3.6386,2.0266,-.1721;3.0714,-1.2285,-.0025;3.5719,-1.7124,.8595;3.249,-1.8622,-.8869;3.6782,.0138,-.277; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0214092816 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 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;26;29;8;9;10;11;12;13;14;15;16;17;22;23;24;25;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5506,-1.2018,-.9374;-1.2786,.0035,-.0238;-1.5723,1.4602,-.4125;-3.0376,1.3499,.0899;-2.7998,-.1089,.4929;-3.017,-1.3082,-.4373;-1.6441,-.2791,1.3991;-.8881,-2.0615,-.743;-1.4669,-.9451,-2.0024;-1.4942,1.6259,-1.4962;-.9186,2.1896,.0946;-3.3324,2.0211,.912;-3.7806,1.4467,-.7132;-3.759,-1.1006,-1.2202;-3.3048,-2.2449,.0661;-1.4345,-1.2873,1.7688;-1.44,.5141,2.124;1.0923,.0349,-.0156;1.6353,1.1953,-.3594;1.6113,-1.1135,.3871;3.0448,1.1913,.2041;1.354,1.8055,-1.22;1.1853,-1.7852,1.1356;3.0402,1.2187,1.3093;3.6513,2.0265,-.1711;3.0821,-1.2291,-.0035;3.5825,-1.7139,.858;3.2594,-1.8614,-.8889;3.6889,.0138,-.276; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0213221610 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 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;26;29;8;9;10;11;12;13;14;15;16;17;22;23;24;25;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5592,-1.2038,-.9374;-1.2985,.0033,-.0241;-1.5807,1.462,-.4117;-3.0469,1.3518,.0907;-2.808,-.1086,.4909;-3.0263,-1.3107,-.4368;-1.6525,-.2794,1.4;-.8946,-2.0618,-.7425;-1.4759,-.9475,-2.0026;-1.5025,1.6283,-1.4953;-.925,2.1894,.0956;-3.3426,2.0224,.913;-3.7889,1.4495,-.7133;-3.7675,-1.104,-1.2208;-3.3145,-2.2469,.0672;-1.4428,-1.2875,1.7697;-1.4485,.514,2.1247;1.1083,.0353,-.0166;1.6471,1.1957,-.361;1.6217,-1.1138,.3872;3.0562,1.1921,.2051;1.3649,1.8053,-1.2218;1.1949,-1.7825,1.1379;3.0499,1.22,1.3101;3.6631,2.0267,-.1703;3.0926,-1.2297,-.0044;3.5919,-1.7149,.8572;3.2699,-1.8609,-.8905;3.6992,.0139,-.275; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0212199028 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 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;26;29;8;9;10;11;12;13;14;15;16;17;22;23;24;25;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5695,-1.2044,-.9368;-1.3064,.0033,-.0247;-1.5906,1.4623,-.4107;-3.0576,1.352,.091;-2.8203,-.1088,.4909;-3.037,-1.3117,-.4362;-1.6632,-.2793,1.3987;-.9054,-2.0626,-.7416;-1.4883,-.9499,-2.0026;-1.5134,1.6313,-1.4939;-.9363,2.1898,.0981;-3.3546,2.022,.9135;-3.7991,1.4511,-.7134;-3.7785,-1.1073,-1.2206;-3.3252,-2.2475,.069;-1.455,-1.2874,1.7693;-1.461,.5139,2.1242;1.1188,.0357,-.0179;1.6599,1.1956,-.3621;1.6331,-1.113,.3871;3.0689,1.1921,.2055;1.3796,1.8059,-1.223;1.2078,-1.78,1.1401;3.0625,1.2204,1.3105;3.6772,2.0262,-.1694;3.1043,-1.2297,-.0048;3.6043,-1.7159,.8559;3.282,-1.8598,-.8916;3.7114,.0138,-.2741; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0211480863 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 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;26;29;8;9;10;11;12;13;14;15;16;17;22;23;24;25;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5763,-1.2069,-.9372;-1.3328,.0029,-.024;-1.5973,1.4646,-.4103;-3.0651,1.3542,.0914;-2.8235,-.1082,.4876;-3.0446,-1.3144,-.4361;-1.6694,-.2799,1.4021;-.9096,-2.0631,-.7427;-1.4947,-.9506,-2.0026;-1.5191,1.6318,-1.4938;-.9408,2.1905,.0977;-3.3635,2.024,.9135;-3.8055,1.4524,-.7142;-3.785,-1.1088,-1.2212;-3.334,-2.2496,.0691;-1.4608,-1.2881,1.7719;-1.4667,.5137,2.1267;1.1368,.0362,-.0188;1.6701,1.1963,-.3638;1.6417,-1.1139,.387;3.0784,1.1932,.2068;1.3881,1.8052,-1.225;1.2144,-1.7779,1.1413;3.0698,1.2217,1.3115;3.6866,2.0268,-.1686;3.113,-1.2305,-.0058;3.6107,-1.7158,.8565;3.2914,-1.8601,-.8924;3.7194,.0141,-.2734; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0210438263 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 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;26;29;8;9;10;11;12;13;14;15;16;17;22;23;24;25;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5864,-1.2064,-.9363;-1.3289,.003,-.025;-1.6069,1.4635,-.4093;-3.0755,1.3536,.0918;-2.839,-.1089,.4899;-3.055,-1.3143,-.4354;-1.6804,-.2796,1.3991;-.9215,-2.0639,-.742;-1.5087,-.9527,-2.0025;-1.5318,1.634,-1.4924;-.9524,2.1906,.0996;-3.3762,2.0234,.9135;-3.8158,1.4538,-.7141;-3.7961,-1.1114,-1.2211;-3.346,-2.2495,.0702;-1.4748,-1.2878,1.7712;-1.4807,.5133,2.1257;1.1415,.0366,-.0203;1.6821,1.1962,-.3643;1.6524,-1.1128,.386;3.0904,1.1929,.207;1.4055,1.8053,-1.2273;1.2277,-1.7765,1.142;3.0838,1.2217,1.312;3.7019,2.0255,-.167;3.1244,-1.2301,-.0052;3.6238,-1.7152,.8566;3.3064,-1.8598,-.8916;3.7309,.014,-.273; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0209741876 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 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;26;29;8;9;10;11;12;13;14;15;16;17;22;23;24;25;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5943,-1.2082,-.9364;-1.3517,.0024,-.0239;-1.6142,1.4649,-.4089;-3.0832,1.3548,.0919;-2.8432,-.1084,.4872;-3.0632,-1.3158,-.4353;-1.6879,-.2802,1.4016;-.9283,-2.0647,-.7419;-1.5148,-.9532,-2.0021;-1.537,1.6341,-1.4921;-.9582,2.1904,.1;-3.3828,2.0239,.9141;-3.8225,1.4546,-.7146;-3.8035,-1.1123,-1.2212;-3.3528,-2.2504,.0711;-1.4815,-1.2885,1.7722;-1.4873,.5133,2.1268;1.1574,.0372,-.0216;1.6926,1.1965,-.3658;1.6613,-1.1128,.3856;3.1004,1.1934,.2079;1.413,1.8065,-1.2271;1.2342,-1.7755,1.141;3.0907,1.2214,1.3126;3.7102,2.0265,-.1663;3.1337,-1.2302,-.0056;3.6301,-1.7147,.8579;3.3143,-1.8602,-.8914;3.7405,.0142,-.2725; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0208799160 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 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;26;29;8;9;10;11;12;13;14;15;16;17;22;23;24;25;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6044,-1.2091,-.9355;-1.3617,.0018,-.0238;-1.6235,1.4644,-.4084;-3.0931,1.3556,.0922;-2.8557,-.1085,.4877;-3.074,-1.3167,-.435;-1.6987,-.2805,1.4016;-.9378,-2.0653,-.7404;-1.524,-.9549,-2.0014;-1.5456,1.6338,-1.4916;-.966,2.1891,.1002;-3.3921,2.0252,.9144;-3.8317,1.457,-.7148;-3.8133,-1.1139,-1.2221;-3.3639,-2.2514,.0713;-1.4917,-1.2885,1.773;-1.4972,.5128,2.1271;1.1688,.0378,-.0239;1.7054,1.197,-.3674;1.6725,-1.1122,.3843;3.1126,1.1939,.2084;1.4249,1.808,-1.2278;1.2438,-1.7736,1.1401;3.1006,1.2223,1.3131;3.7229,2.027,-.165;3.1452,-1.2302,-.0059;3.6402,-1.7159,.8577;3.3259,-1.8595,-.8924;3.753,.0143,-.2709; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0207843267 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 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;26;29;8;9;10;11;12;13;14;15;16;17;22;23;24;25;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6143,-1.2107,-.9346;-1.3765,.001,-.023;-1.6323,1.4646,-.4076;-3.1026,1.3565,.0925;-2.865,-.1082,.4865;-3.0846,-1.3176,-.4347;-1.709,-.2809,1.4026;-.9477,-2.0666,-.739;-1.5339,-.9569,-2.0007;-1.5544,1.634,-1.4908;-.9744,2.1886,.101;-3.4019,2.0258,.9148;-3.8404,1.4586,-.7151;-3.823,-1.1149,-1.2226;-3.3753,-2.2518,.0721;-1.5029,-1.2891,1.774;-1.5081,.5124,2.128;1.1819,.0385,-.0263;1.7182,1.1973,-.3694;1.6833,-1.1117,.3829;3.1245,1.1944,.2093;1.4388,1.8083,-1.2301;1.2538,-1.772,1.1391;3.1106,1.223,1.3139;3.7354,2.0272,-.1635;3.1565,-1.2301,-.0064;3.6501,-1.7165,.8575;3.3377,-1.8585,-.8932;3.765,.0146,-.2692; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0206866939 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 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;26;29;8;9;10;11;12;13;14;15;16;17;22;23;24;25;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6246,-1.2118,-.9334;-1.3869,.0002,-.022;-1.6414,1.464,-.4069;-3.1123,1.3569,.0924;-2.8763,-.1082,.4868;-3.0955,-1.3179,-.4344;-1.7201,-.2814,1.4033;-.9585,-2.0682,-.7378;-1.5438,-.9583,-1.9995;-1.5631,1.6332,-1.4901;-.9836,2.1882,.1015;-3.4119,2.0265,.9144;-3.8494,1.4597,-.7158;-3.8331,-1.1153,-1.2231;-3.3872,-2.2519,.0724;-1.5152,-1.2895,1.7755;-1.5197,.5119,2.1291;1.1932,.0393,-.0295;1.7314,1.1976,-.3716;1.6941,-1.1109,.3806;3.1367,1.1948,.2102;1.4533,1.8097,-1.2319;1.2633,-1.7709,1.1363;3.1206,1.2234,1.3148;3.7485,2.0275,-.1615;3.1681,-1.2298,-.0064;3.6598,-1.7166,.8583;3.3508,-1.8579,-.8931;3.7775,.0149,-.2674; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0205898116 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 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;26;29;8;9;10;11;12;13;14;15;16;17;22;23;24;25;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6345,-1.2133,-.9321;-1.4001,-.0007,-.0207;-1.6502,1.4638,-.406;-3.1218,1.3575,.0923;-2.8862,-.108,.4861;-3.1061,-1.3187,-.434;-1.731,-.2818,1.4047;-.9686,-2.0697,-.7361;-1.5533,-.96,-1.9983;-1.5713,1.6328,-1.4892;-.9923,2.1878,.1026;-3.422,2.0272,.9141;-3.858,1.4608,-.7167;-3.8428,-1.116,-1.2236;-3.3989,-2.2521,.073;-1.5272,-1.29,1.7773;-1.5312,.5114,2.1305;1.2058,.0401,-.0332;1.7445,1.198,-.3742;1.7045,-1.1102,.378;3.1486,1.1952,.2114;1.4682,1.8105,-1.2349;1.2723,-1.7696,1.1336;3.1298,1.2236,1.3159;3.7614,2.0278,-.1589;3.1794,-1.2296,-.0065;3.6689,-1.7167,.8593;3.3638,-1.8573,-.8931;3.7896,.0152,-.2653; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0204928875 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 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;26;29;8;9;10;11;12;13;14;15;16;17;22;23;24;25;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6447,-1.2145,-.9305;-1.4103,-.0017,-.0192;-1.6591,1.4629,-.4051;-3.1314,1.3578,.0919;-2.8971,-.108,.4863;-3.117,-1.3189,-.4336;-1.7426,-.2823,1.406;-.9797,-2.0714,-.7343;-1.5629,-.9614,-1.9967;-1.5794,1.6315,-1.4882;-1.0013,2.187,.1036;-3.4321,2.0278,.9133;-3.8667,1.4615,-.7178;-3.8528,-1.1162,-1.224;-3.4109,-2.252,.0735;-1.5401,-1.2905,1.7793;-1.5434,.511,2.132;1.217,.0411,-.0378;1.7578,1.1986,-.377;1.7148,-1.1094,.3745;3.1605,1.1955,.2127;1.484,1.812,-1.2378;1.2807,-1.7688,1.1288;3.1388,1.2236,1.3171;3.7745,2.0281,-.1558;3.191,-1.2291,-.0062;3.6777,-1.7164,.861;3.3779,-1.8568,-.8923;3.8022,.0155,-.2629; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0203970261 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 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;26;29;8;9;10;11;12;13;14;15;16;17;22;23;24;25;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6545,-1.2163,-.9289;-1.4236,-.0028,-.0177;-1.6673,1.4625,-.4039;-3.1405,1.3586,.0918;-2.9072,-.1078,.4859;-3.1275,-1.3197,-.433;-1.7536,-.2828,1.4076;-.9897,-2.0733,-.732;-1.5719,-.9636,-1.9951;-1.5866,1.6309,-1.487;-1.009,2.1858,.1051;-3.4418,2.0288,.9128;-3.8746,1.4629,-.7189;-3.8622,-1.117,-1.2246;-3.4227,-2.2523,.0742;-1.5524,-1.291,1.7815;-1.5548,.5105,2.1336;1.23,.042,-.0429;1.7711,1.1994,-.3804;1.7248,-1.1088,.3708;3.1719,1.1961,.2143;1.4997,1.8131,-1.2418;1.2882,-1.7674,1.1246;3.1465,1.2238,1.3186;3.7873,2.0285,-.1521;3.2021,-1.2288,-.006;3.6859,-1.7164,.8627;3.3915,-1.8561,-.8918;3.8142,.0159,-.2602; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0203021640 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 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;26;29;8;9;10;11;12;13;14;15;16;17;22;23;24;25;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6648,-1.2177,-.9269;-1.4332,-.0043,-.0158;-1.6755,1.4611,-.4028;-3.1494,1.3589,.0915;-2.9182,-.1076,.4863;-3.1385,-1.3197,-.4324;-1.7654,-.2835,1.4092;-1.0012,-2.0756,-.7296;-1.5813,-.9653,-1.993;-1.5939,1.6289,-1.4859;-1.017,2.1842,.1062;-3.4511,2.0297,.9119;-3.8826,1.4638,-.7201;-3.8723,-1.1168,-1.2248;-3.4351,-2.2518,.0749;-1.5659,-1.2917,1.7838;-1.567,.5099,2.1353;1.2409,.0431,-.049;1.7845,1.2003,-.3839;1.7345,-1.1079,.366;3.1833,1.1965,.2159;1.5165,1.8151,-1.2456;1.2953,-1.7668,1.1177;3.1542,1.2236,1.3201;3.8003,2.0288,-.1479;3.2134,-1.2282,-.0053;3.6937,-1.7157,.8654;3.4064,-1.8556,-.8902;3.8267,.0164,-.257; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0202087331 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 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;26;29;8;9;10;11;12;13;14;15;16;17;22;23;24;25;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6745,-1.22,-.9248;-1.4465,-.0058,-.014;-1.6829,1.4604,-.4014;-3.1578,1.3599,.0915;-2.928,-.1073,.486;-3.1491,-1.3204,-.4317;-1.7764,-.2842,1.4111;-1.0116,-2.0781,-.7267;-1.59,-.968,-1.991;-1.6001,1.6278,-1.4845;-1.0236,2.1826,.1078;-3.4599,2.031,.9114;-3.8897,1.4657,-.7212;-3.8815,-1.1174,-1.2253;-3.4474,-2.2519,.0759;-1.5785,-1.2925,1.7865;-1.5782,.5092,2.1372;1.2536,.0443,-.0558;1.7979,1.2013,-.3883;1.7439,-1.1071,.3611;3.1942,1.1972,.218;1.5332,1.8166,-1.2506;1.3013,-1.7653,1.1116;3.1602,1.2238,1.3221;3.813,2.0294,-.1429;3.2242,-1.2278,-.0049;3.7005,-1.7156,.8677;3.4205,-1.8547,-.8893;3.8385,.017,-.2533; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0201190532 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 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;26;29;8;9;10;11;12;13;14;15;16;17;22;23;24;25;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6849,-1.2218,-.9222;-1.4541,-.0079,-.0116;-1.69,1.4581,-.4001;-3.1657,1.3601,.0911;-2.9389,-.1071,.4869;-3.1603,-1.3199,-.4308;-1.7883,-.2852,1.4131;-1.024,-2.0814,-.7236;-1.5991,-.9702,-1.9883;-1.6061,1.6247,-1.4833;-1.0306,2.1802,.109;-3.4679,2.0321,.9104;-3.8967,1.4666,-.7224;-3.8916,-1.1163,-1.2253;-3.4606,-2.2508,.0768;-1.5928,-1.2936,1.7894;-1.5904,.5082,2.1393;1.2633,.0458,-.0642;1.8114,1.2026,-.3929;1.7526,-1.1058,.3543;3.2048,1.1977,.2202;1.5516,1.8192,-1.2559;1.3061,-1.765,1.1015;3.1657,1.2233,1.3241;3.8258,2.03,-.1369;3.2351,-1.2268,-.0036;3.7065,-1.7144,.8719;3.4364,-1.8541,-.8867;3.851,.0177,-.249; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0200314281 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 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;26;29;8;9;10;11;12;13;14;15;16;17;22;23;24;25;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6944,-1.2247,-.9198;-1.4678,-.0098,-.0094;-1.6964,1.4572,-.3985;-3.173,1.3612,.0913;-2.9477,-.1067,.4868;-3.1707,-1.3207,-.4296;-1.7985,-.2862,1.4155;-1.0344,-2.0846,-.7203;-1.6074,-.9736,-1.986;-1.6112,1.6232,-1.4817;-1.0361,2.1782,.1108;-3.4755,2.0337,.91;-3.9026,1.4686,-.7233;-3.9006,-1.1166,-1.2253;-3.4729,-2.2508,.0782;-1.6049,-1.2946,1.7925;-1.6006,.5073,2.1416;1.276,.0474,-.0733;1.8249,1.2039,-.3988;1.7605,-1.1048,.3476;3.2146,1.1986,.2232;1.5696,1.821,-1.2627;1.3095,-1.7632,1.093;3.1688,1.2235,1.3268;3.838,2.0307,-.1301;3.2448,-1.2262,-.0029;3.7109,-1.7143,.8752;3.4509,-1.8529,-.8852;3.8623,.0185,-.2437; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0199542644 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 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;26;29;8;9;10;11;12;13;14;15;16;17;22;23;24;25;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7044,-1.2269,-.9164;-1.4718,-.0126,-.0064;-1.7021,1.4539,-.3971;-3.1794,1.3612,.0909;-2.9578,-.1064,.4885;-3.1814,-1.3197,-.4282;-1.8097,-.2874,1.4178;-1.0475,-2.089,-.7164;-1.616,-.9764,-1.9826;-1.6155,1.6188,-1.4803;-1.0418,2.175,.1122;-3.4816,2.0349,.9088;-3.9081,1.4692,-.7244;-3.9102,-1.1146,-1.2246;-3.4862,-2.249,.0797;-1.6192,-1.2961,1.7961;-1.6119,.506,2.144;1.2833,.0495,-.0852;1.8382,1.2057,-.4052;1.767,-1.1029,.3379;3.2236,1.1991,.2264;1.5908,1.8244,-1.2704;1.3103,-1.7632,1.0779;3.1703,1.2223,1.3298;3.8502,2.0314,-.121;3.2543,-1.2248,-.0007;3.7134,-1.7127,.8813;3.4675,-1.8521,-.881;3.8742,.0193,-.2373; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0198824306 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 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;26;29;8;9;10;11;12;13;14;15;16;17;22;23;24;25;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7129,-1.2307,-.9136;-1.4859,-.0152,-.0041;-1.7062,1.4526,-.3956;-3.1843,1.3626,.0915;-2.9645,-.1059,.4887;-3.1907,-1.3206,-.4263;-1.8178,-.2887,1.4208;-1.0571,-2.0934,-.7126;-1.6232,-.981,-1.98;-1.6185,1.6163,-1.479;-1.0443,2.1722,.1133;-3.4863,2.0371,.9088;-3.9119,1.4715,-.7247;-3.918,-1.1144,-1.2239;-3.4982,-2.2489,.0818;-1.6295,-1.2974,1.7997;-1.6194,.5049,2.1465;1.2957,.0517,-.0977;1.8511,1.2078,-.4127;1.772,-1.1019,.3282;3.2312,1.2002,.231;1.6103,1.8267,-1.2795;1.3083,-1.7619,1.0642;3.1687,1.2217,1.3339;3.861,2.0323,-.1105;3.2621,-1.224,.0011;3.713,-1.7111,.8878;3.4829,-1.8515,-.877;3.8834,.0203,-.2302; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0198325920 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 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;26;29;8;9;10;11;12;13;14;15;16;17;22;23;24;25;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7216,-1.2335,-.9098;-1.4845,-.0186,-.0014;-1.709,1.4483,-.3943;-3.1874,1.3624,.0918;-2.9722,-.1056,.4915;-3.1999,-1.3192,-.4238;-1.8262,-.2902,1.4228;-1.0695,-2.0989,-.7079;-1.6308,-.9853,-1.9763;-1.6206,1.611,-1.4777;-1.0463,2.1677,.1141;-3.488,2.0383,.9086;-3.9148,1.4727,-.7245;-3.9266,-1.1121,-1.2217;-3.51,-2.2464,.085;-1.6412,-1.299,1.8033;-1.627,.5033,2.1485;1.2987,.0545,-.1141;1.8628,1.2102,-.4213;1.7743,-1.0992,.3148;3.2365,1.2004,.236;1.6337,1.831,-1.2904;1.3027,-1.7617,1.0436;3.1628,1.2192,1.3386;3.8709,2.0331,-.0963;3.2682,-1.2221,.0045;3.7093,-1.7095,.8961;3.4987,-1.8502,-.8709;3.8932,.0213,-.2207; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0197921883 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 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;26;29;8;9;10;11;12;13;14;15;16;17;22;23;24;25;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7282,-1.2383,-.9068;-1.4968,-.0222,.0009;-1.7096,1.446,-.3939;-3.1883,1.364,.0929;-2.9751,-.1048,.4925;-3.207,-1.3199,-.4205;-1.83,-.2915,1.4261;-1.0778,-2.1047,-.7044;-1.6366,-.9907,-1.9734;-1.6208,1.6061,-1.4777;-1.0445,2.1641,.1129;-3.4872,2.0413,.909;-3.9152,1.4749,-.7236;-3.9326,-1.111,-1.2189;-3.52,-2.2457,.0888;-1.6476,-1.3005,1.8073;-1.6291,.5023,2.1509;1.3089,.0575,-.1306;1.8735,1.2131,-.4304;1.7747,-1.0983,.3011;3.2397,1.2017,.2428;1.6535,1.8344,-1.3011;1.2932,-1.7618,1.0225;3.1537,1.2178,1.3444;3.878,2.0343,-.0811;3.272,-1.221,.0071;3.7017,-1.7075,.9048;3.513,-1.8494,-.8651;3.8988,.0227,-.2107; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0197725708 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 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;26;29;8;9;10;11;12;13;14;15;16;17;22;23;24;25;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.735,-1.2414,-.9036;-1.4931,-.0253,.0021;-1.7098,1.4419,-.3937;-3.1881,1.3639,.0943;-2.9791,-.1046,.4962;-3.2133,-1.3195,-.4161;-1.8332,-.2925,1.4275;-1.0867,-2.1095,-.701;-1.6439,-.9957,-1.9707;-1.6217,1.6014,-1.4776;-1.0428,2.1594,.1117;-3.4845,2.0427,.9102;-3.9158,1.4763,-.7214;-3.9395,-1.1109,-1.214;-3.5272,-2.2441,.0949;-1.6523,-1.3013,1.8101;-1.6295,.5016,2.1513;1.3094,.0603,-.1502;1.8825,1.2159,-.4404;1.773,-1.0956,.2857;3.2404,1.2021,.2494;1.6745,1.8403,-1.3122;1.2828,-1.7596,1.0008;3.1407,1.2168,1.35;3.8837,2.035,-.0648;3.2736,-1.2196,.01;3.6922,-1.7098,.9108;3.5238,-1.8458,-.8612;3.9056,.0236,-.197; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0197554073 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 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;26;29;8;9;10;11;12;13;14;15;16;17;22;23;24;25;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7403,-1.2453,-.9015;-1.5006,-.0285,.0033;-1.7095,1.4395,-.3944;-3.1874,1.3645,.096;-2.9789,-.1042,.4985;-3.2178,-1.3207,-.4108;-1.8325,-.2932,1.4298;-1.0928,-2.1142,-.7003;-1.6511,-.9996,-1.9687;-1.6224,1.5968,-1.4787;-1.0405,2.1563,.109;-3.4817,2.0446,.9114;-3.9159,1.4764,-.7189;-3.9453,-1.112,-1.2074;-3.5319,-2.244,.1024;-1.6534,-1.302,1.8132;-1.6267,.5015,2.1523;1.3163,.064,-.1696;1.8916,1.2192,-.4509;1.7701,-1.0937,.2705;3.2403,1.2031,.257;1.6944,1.8454,-1.3236;1.2694,-1.7577,.9783;3.1262,1.2165,1.3561;3.8881,2.0354,-.0483;3.2735,-1.2191,.0122;3.6804,-1.7128,.9166;3.533,-1.8426,-.8581;3.909,.0242,-.1825; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0197544868 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 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;26;29;8;9;10;11;12;13;14;15;16;17;22;23;24;25;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7449,-1.2476,-.8997;-1.4975,-.0306,.0033;-1.7096,1.4366,-.3947;-3.1865,1.3637,.0986;-2.9797,-.1046,.5029;-3.2212,-1.3213,-.4053;-1.8309,-.2939,1.4307;-1.0977,-2.1173,-.7;-1.658,-1.0027,-1.9673;-1.6244,1.5937,-1.4792;-1.0388,2.1533,.1068;-3.4786,2.0452,.9137;-3.9165,1.4758,-.7151;-3.9505,-1.1132,-1.2005;-3.5344,-2.244,.1094;-1.6517,-1.3023,1.8149;-1.6221,.5012,2.152;1.3167,.0673,-.191;1.8996,1.2224,-.4619;1.7653,-1.0909,.2542;3.2386,1.2033,.2639;1.7148,1.8513,-1.3356;1.2546,-1.7543,.9555;3.11,1.2162,1.3614;3.8917,2.0352,-.0319;3.2721,-1.2184,.0169;3.6664,-1.7142,.9257;3.5428,-1.841,-.851;3.9124,.0241,-.1672; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0217251036 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 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;26;29;8;9;10;11;12;13;14;15;16;17;22;23;24;25;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5237,-1.19,-.9365;-1.1823,.0027,-.0201;-1.5444,1.4472,-.4173;-3.0049,1.3389,.0847;-2.778,-.1105,.5062;-2.9861,-1.293,-.439;-1.6192,-.2783,1.3939;-.8735,-2.0608,-.747;-1.4356,-.9283,-1.9998;-1.4652,1.6055,-1.5018;-.8981,2.1874,.0855;-3.2912,2.0152,.9053;-3.7527,1.4311,-.714;-3.7315,-1.08,-1.2166;-3.2692,-2.2331,.0601;-1.4097,-1.2865,1.7648;-1.4129,.5139,2.1199;1.0211,.0337,-.0131;1.5932,1.1929,-.3516;1.5753,-1.1102,.3831;3.0051,1.1877,.1981;1.3132,1.8119,-1.2068;1.1492,-1.8044,1.1118;3.0075,1.2134,1.3041;3.6067,2.0264,-.1771;3.0467,-1.2248,.0025;3.5485,-1.709,.8643;3.2225,-1.864,-.8793;3.6577,.013,-.2789; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0217832373 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 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;26;29;8;9;10;11;12;13;14;15;16;17;22;23;24;25;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5196,-1.1862,-.9357;-1.1512,.0027,-.0196;-1.5401,1.443,-.4183;-2.9995,1.3353,.0833;-2.7783,-.1113,.5111;-2.981,-1.2886,-.4391;-1.6163,-.2777,1.3905;-.8738,-2.0606,-.7471;-1.4307,-.9243,-1.9989;-1.4608,1.6006,-1.5028;-.8968,2.1865,.0842;-3.2824,2.0129,.9037;-3.7484,1.4272,-.7141;-3.7274,-1.0754,-1.2155;-3.2613,-2.2297,.0595;-1.407,-1.2858,1.7623;-1.4097,.5141,2.1172;1.0007,.0334,-.0128;1.5855,1.1919,-.3495;1.569,-1.1085,.3818;2.9981,1.1863,.1961;1.3057,1.8152,-1.2018;1.1429,-1.8106,1.1034;3.0024,1.2115,1.3025;3.5983,2.0263,-.1787;3.0406,-1.2233,.0044;3.5432,-1.7083,.8657;3.215,-1.8643,-.8766;3.6538,.0126,-.2794; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0218319179 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 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;26;29;8;9;10;11;12;13;14;15;16;17;22;23;24;25;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5161,-1.1823,-.9347;-1.1188,.0028,-.0197;-1.5365,1.4388,-.419;-2.9955,1.3315,.0823;-2.7817,-.1121,.5163;-2.9772,-1.2843,-.4388;-1.6144,-.2769,1.3862;-.8751,-2.0606,-.7464;-1.427,-.921,-1.9979;-1.4576,1.5967,-1.5034;-.8968,2.1855,.0839;-3.2742,2.0108,.9026;-3.7451,1.4241,-.7142;-3.7243,-1.0719,-1.2146;-3.2538,-2.2267,.0592;-1.4056,-1.2848,1.7593;-1.4076,.5142,2.1139;.9797,.0332,-.0127;1.5794,1.1908,-.3476;1.564,-1.1066,.3807;2.9925,1.1849,.194;1.2993,1.8196,-1.196;1.1376,-1.8174,1.094;2.9984,1.2097,1.3008;3.5915,2.0262,-.1802;3.0358,-1.2218,.0065;3.5396,-1.7081,.8666;3.2081,-1.8645,-.8742;3.6514,.0122,-.2797; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0218501740 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 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;26;29;8;9;10;11;12;13;14;15;16;17;22;23;24;25;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5144,-1.1801,-.9341;-1.0903,.0032,-.0209;-1.5348,1.4365,-.4195;-2.9941,1.3282,.0816;-2.799,-.1138,.524;-2.9759,-1.2809,-.438;-1.6131,-.2759,1.3807;-.879,-2.0608,-.7453;-1.4244,-.9194,-1.9975;-1.4551,1.5949,-1.5039;-.9015,2.1858,.0847;-3.2662,2.0093,.9021;-3.7433,1.4236,-.7147;-3.7225,-1.0709,-1.2148;-3.2461,-2.2248,.0594;-1.4068,-1.2838,1.7564;-1.4083,.5144,2.1105;.9583,.0325,-.0138;1.5825,1.1908,-.3477;1.567,-1.1061,.3811;2.992,1.1849,.1918;1.2877,1.8337,-1.1812;1.1286,-1.8316,1.0739;2.9952,1.2097,1.2989;3.5909,2.0268,-.1795;3.0347,-1.2214,.0095;3.5448,-1.7092,.8655;3.1995,-1.8658,-.8717;3.6508,.0121,-.2799; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0218552628 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 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;26;29;8;9;10;11;12;13;14;15;16;17;22;23;24;25;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5127,-1.1777,-.9335;-1.0618,.0038,-.0226;-1.5331,1.4341,-.4199;-2.993,1.3247,.0809;-2.8183,-.1157,.5325;-2.9749,-1.2774,-.4372;-1.6121,-.2747,1.3745;-.8832,-2.0616,-.7447;-1.4232,-.9192,-1.9976;-1.4539,1.5951,-1.5042;-.907,2.1869,.0857;-3.2607,2.0084,.9013;-3.7425,1.4248,-.7151;-3.7216,-1.0718,-1.2156;-3.2406,-2.2236,.0591;-1.4089,-1.2826,1.7546;-1.4103,.514,2.1082;.9384,.0318,-.0149;1.5854,1.1901,-.348;1.5696,-1.1051,.3815;2.9925,1.1848,.1898;1.2791,1.8471,-1.1662;1.1229,-1.8433,1.0555;2.9939,1.2106,1.2975;3.5927,2.0271,-.1786;3.0343,-1.2209,.0124;3.5509,-1.7102,.864;3.1934,-1.8666,-.8697;3.6507,.0121,-.2801; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0218607662 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 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;26;29;8;9;10;11;12;13;14;15;16;17;22;23;24;25;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5109,-1.1751,-.9327;-1.0329,.0045,-.0245;-1.5312,1.4314,-.4203;-2.992,1.321,.0803;-2.8374,-.1177,.5414;-2.974,-1.2738,-.4363;-1.6115,-.2735,1.368;-.8876,-2.063,-.7444;-1.4224,-.9194,-1.9979;-1.4529,1.5957,-1.5044;-.9126,2.1886,.0868;-3.2553,2.0075,.9001;-3.7414,1.4263,-.7156;-3.7205,-1.0729,-1.2166;-3.2353,-2.2223,.0584;-1.4108,-1.2811,1.7528;-1.4123,.5132,2.1058;.919,.0311,-.0159;1.5875,1.1889,-.3483;1.5714,-1.1037,.3818;2.9931,1.1844,.1879;1.2713,1.8605,-1.1508;1.1186,-1.8546,1.0374;2.9927,1.2115,1.296;3.594,2.0273,-.1781;3.034,-1.2202,.0152;3.5561,-1.711,.8626;3.1876,-1.867,-.8677;3.6507,.012,-.2803; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0218696742 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 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;26;29;8;9;10;11;12;13;14;15;16;17;22;23;24;25;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5087,-1.172,-.9318;-1.0039,.0052,-.0265;-1.529,1.4284,-.4206;-2.9909,1.3171,.0798;-2.8558,-.1197,.5505;-2.973,-1.2699,-.4353;-1.6111,-.2721,1.3611;-.8925,-2.0649,-.7444;-1.4215,-.9197,-1.9982;-1.452,1.5964,-1.5046;-.9186,2.1909,.0877;-3.2495,2.0066,.8985;-3.7399,1.4279,-.7161;-3.7191,-1.0741,-1.2176;-3.2295,-2.221,.0572;-1.4126,-1.2791,1.7509;-1.4141,.5121,2.1033;.8998,.0304,-.0167;1.5887,1.1872,-.3485;1.5723,-1.1017,.382;2.9937,1.1837,.1859;1.2636,1.8747,-1.134;1.1148,-1.8662,1.0186;2.9915,1.2123,1.2943;3.5946,2.0274,-.1783;3.0338,-1.2193,.018;3.5605,-1.7117,.8615;3.1815,-1.8673,-.8655;3.6509,.0119,-.2805; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0218833131 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 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;26;29;8;9;10;11;12;13;14;15;16;17;22;23;24;25;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.506,-1.1685,-.9308;-.9749,.006,-.0285;-1.5263,1.4248,-.421;-2.9898,1.3128,.0793;-2.8732,-.1217,.5598;-2.972,-1.2658,-.4341;-1.6107,-.2708,1.3538;-.8979,-2.0672,-.7448;-1.4206,-.9199,-1.9984;-1.451,1.597,-1.5047;-.9251,2.1936,.0886;-3.2432,2.0061,.8966;-3.738,1.4293,-.7169;-3.7172,-1.0751,-1.2188;-3.2232,-2.2198,.0556;-1.414,-1.2769,1.7487;-1.4158,.5107,2.1004;.8807,.0298,-.0172;1.5889,1.185,-.3487;1.5723,-1.0994,.3821;2.9941,1.1826,.1837;1.2558,1.8897,-1.1155;1.1114,-1.8782,.9986;2.9904,1.2129,1.2924;3.5943,2.0275,-.1791;3.0334,-1.218,.021;3.5641,-1.7121,.8609;3.1751,-1.8673,-.8629;3.6513,.0117,-.2807; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0219028267 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 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;26;29;8;9;10;11;12;13;14;15;16;17;22;23;24;25;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5028,-1.1646,-.9296;-.9462,.0067,-.0306;-1.5231,1.4209,-.4214;-2.9886,1.3082,.0787;-2.8895,-.1237,.5692;-2.9709,-1.2614,-.4328;-1.6103,-.2693,1.3462;-.9038,-2.0697,-.7455;-1.4197,-.92,-1.9985;-1.4498,1.5975,-1.5047;-.9322,2.1968,.0892;-3.2363,2.0057,.8941;-3.7358,1.4305,-.7178;-3.715,-1.0759,-1.2201;-3.2163,-2.2186,.0535;-1.415,-1.2743,1.7463;-1.4172,.5092,2.0972;.8617,.0292,-.0176;1.588,1.1823,-.3486;1.5712,-1.0965,.382;2.9943,1.1813,.1814;1.2476,1.9054,-1.095;1.1084,-1.8906,.9774;2.9893,1.2134,1.2902;3.5932,2.0274,-.1807;3.0329,-1.2163,.024;3.5667,-1.7123,.8609;3.1684,-1.8673,-.86;3.6519,.0115,-.281; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0219296177 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 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;26;29;8;9;10;11;12;13;14;15;16;17;22;23;24;25;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.499,-1.1601,-.9283;-.918,.0075,-.0325;-1.5192,1.4164,-.4218;-2.9872,1.3032,.0782;-2.9046,-.1258,.5785;-2.9695,-1.2566,-.4313;-1.6096,-.2678,1.3383;-.9101,-2.0723,-.7465;-1.4184,-.9197,-1.9986;-1.4484,1.5976,-1.5047;-.9396,2.2003,.0896;-3.2289,2.0056,.8911;-3.733,1.4314,-.7189;-3.7122,-1.0763,-1.2213;-3.2087,-2.2175,.0507;-1.4156,-1.2715,1.7435;-1.4182,.5076,2.0937;.843,.0287,-.0178;1.5859,1.1791,-.3483;1.569,-1.0932,.3817;2.9941,1.1795,.1787;1.2386,1.9218,-1.0721;1.1055,-1.9034,.9548;2.9885,1.2137,1.2878;3.591,2.0272,-.1833;3.0319,-1.2142,.0272;3.5679,-1.712,.8616;3.1614,-1.8671,-.8566;3.6527,.0111,-.2813; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0219656582 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 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;26;29;8;9;10;11;12;13;14;15;16;17;22;23;24;25;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4943,-1.1551,-.9268;-.8908,.0082,-.0344;-1.5144,1.4113,-.4224;-2.9854,1.2976,.0776;-2.9183,-.1278,.5879;-2.9679,-1.2514,-.4296;-1.6085,-.2662,1.3302;-.9164,-2.0749,-.7479;-1.4168,-.9188,-1.9984;-1.4465,1.5972,-1.5048;-.9472,2.2037,.0897;-3.2207,2.0058,.8874;-3.7296,1.4315,-.7202;-3.7089,-1.076,-1.2225;-3.2005,-2.2165,.0472;-1.4156,-1.2686,1.7404;-1.4187,.5061,2.0897;.8247,.0283,-.0178;1.5822,1.1753,-.3476;1.5655,-1.0896,.3811;2.9933,1.1773,.1756;1.2283,1.9393,-1.046;1.1023,-1.9164,.9304;2.9879,1.214,1.2849;3.5873,2.0268,-.1871;3.0304,-1.2117,.0307;3.5676,-1.7109,.8634;3.1542,-1.8669,-.8525;3.6537,.0106,-.2816; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0220133168 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 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;26;29;8;9;10;11;12;13;14;15;16;17;22;23;24;25;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4887,-1.1493,-.9252;-.8653,.009,-.0361;-1.5087,1.4055,-.4231;-2.9831,1.2913,.077;-2.9303,-.1298,.5972;-2.9657,-1.2456,-.4278;-1.6067,-.2645,1.3219;-.9224,-2.0769,-.7496;-1.4144,-.9169,-1.9981;-1.4437,1.5959,-1.5051;-.9546,2.2069,.0895;-3.2117,2.0062,.8829;-3.7255,1.4306,-.7219;-3.7048,-1.0747,-1.2236;-3.1913,-2.2154,.0429;-1.4144,-1.2656,1.7366;-1.4182,.5048,2.0852;.8071,.0282,-.0176;1.5769,1.171,-.3462;1.5605,-1.0857,.3801;2.9917,1.1744,.1717;1.2156,1.9578,-1.0155;1.0982,-1.9297,.9038;2.9875,1.2143,1.2814;3.5819,2.026,-.1926;3.028,-1.2085,.0346;3.5652,-1.7089,.8666;3.1465,-1.8668,-.8472;3.655,.01,-.282; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0220748808 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 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;26;29;8;9;10;11;12;13;14;15;16;17;22;23;24;25;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4818,-1.1425,-.9235;-.843,.0098,-.0377;-1.5018,1.3989,-.424;-2.98,1.2844,.0762;-2.94,-.1319,.6063;-2.9626,-1.2392,-.4258;-1.6036,-.2629,1.3139;-.9272,-2.0779,-.7515;-1.4107,-.9132,-1.9974;-1.4396,1.5931,-1.5057;-.9611,2.2091,.0888;-3.2018,2.0068,.8772;-3.7203,1.428,-.724;-3.6997,-1.0718,-1.2244;-3.1811,-2.2141,.0375;-1.4115,-1.2626,1.7323;-1.4161,.5039,2.0803;.7912,.0284,-.0171;1.5696,1.1665,-.3439;1.5539,-1.0819,.3785;2.989,1.171,.1669;1.1995,1.9777,-.9792;1.0925,-1.9432,.8745;2.9875,1.215,1.2767;3.574,2.0249,-.2006;3.0243,-1.2046,.039;3.5599,-1.7053,.872;3.1385,-1.8673,-.8403;3.6562,.009,-.2825; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0221510174 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 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;26;29;8;9;10;11;12;13;14;15;16;17;22;23;24;25;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4738,-1.1349,-.9221;-.8259,.0107,-.0392;-1.4937,1.3916,-.4254;-2.9757,1.277,.075;-2.9464,-.1339,.6152;-2.9582,-1.2323,-.4238;-1.599,-.2614,1.3068;-.9297,-2.0768,-.7535;-1.405,-.9073,-1.9965;-1.4335,1.5883,-1.5068;-.9655,2.2096,.0877;-3.1914,2.0076,.8701;-3.7139,1.4228,-.7268;-3.6933,-1.0666,-1.2248;-3.1701,-2.2127,.0308;-1.4057,-1.26,1.7275;-1.4113,.5035,2.0751;.7778,.0289,-.0162;1.5602,1.1623,-.34;1.5457,-1.0787,.3761;2.9848,1.1672,.1605;1.179,1.9987,-.9358;1.0842,-1.9565,.8424;2.9878,1.2169,1.2705;3.5634,2.0233,-.2121;3.0188,-1.2003,.0442;3.551,-1.6996,.8803;3.1305,-1.869,-.8309;3.6571,.0077,-.2829; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0222372815 15 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;26;29;8;9;10;11;12;13;14;15;16;17;22;23;24;25;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4651,-1.1267,-.9212;-.815,.0116,-.0403;-1.4854,1.3842,-.4274;-2.97,1.2697,.0733;-2.9482,-.1358,.6232;-2.9522,-1.2256,-.4224;-1.5926,-.2603,1.3017;-.9281,-2.073,-.7558;-1.3974,-.8985,-1.9957;-1.4252,1.5815,-1.5087;-.9665,2.2075,.0859;-3.1813,2.0085,.8618;-3.7065,1.4144,-.7302;-3.6858,-1.0584,-1.2244;-3.159,-2.2112,.023;-1.3962,-1.258,1.7231;-1.4028,.5037,2.0705;.7672,.0298,-.015;1.5491,1.1596,-.3341;1.5363,-1.0771,.3724;2.9791,1.1636,.1525;1.1554,2.018,-.888;1.0733,-1.968,.8102;2.9886,1.221,1.2625;3.5503,2.0213,-.2279;3.0116,-1.1963,.0504;3.5383,-1.6914,.8926;3.1243,-1.8727,-.8186;3.6565,.0059,-.2834; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0223215121 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 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;26;29;8;9;10;11;12;13;14;15;16;17;22;23;24;25;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4566,-1.119,-.9214;-.809,.0125,-.0409;-1.4777,1.3779,-.4299;-2.9632,1.2634,.0712;-2.9448,-.1375,.6299;-2.9448,-1.2199,-.4218;-1.5847,-.2597,1.2994;-.9228,-2.0674,-.7591;-1.3886,-.8879,-1.9952;-1.416,1.5736,-1.5114;-.9644,2.2044,.0834;-3.1726,2.0095,.8531;-3.6989,1.4033,-.7337;-3.6778,-1.0483,-1.2233;-3.1487,-2.2098,.0148;-1.3839,-1.2569,1.7201;-1.3915,.5041,2.0676;.759,.0308,-.0136;1.5374,1.1588,-.3265;1.5264,-1.0775,.3676;2.9724,1.1614,.1434;1.1317,2.0358,-.8394;1.0605,-1.9784,.7802;2.9903,1.2288,1.2532;3.5368,2.0189,-.2473;3.0034,-1.1935,.0575;3.5232,-1.6815,.9083;3.1211,-1.8792,-.8035;3.6532,.0036,-.284; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0223962941 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 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;26;29;8;9;10;11;12;13;14;15;16;17;22;23;24;25;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4488,-1.1123,-.9227;-.8046,.0134,-.0409;-1.4712,1.3732,-.4326;-2.9558,1.2585,.0691;-2.9378,-.139,.6352;-2.9362,-1.2155,-.4221;-1.5757,-.2596,1.2994;-.9151,-2.0613,-.7641;-1.3799,-.8765,-1.9954;-1.4073,1.5658,-1.5145;-.9602,2.2015,.0797;-3.1657,2.0103,.845;-3.6916,1.3913,-.737;-3.6697,-1.0378,-1.2217;-3.1392,-2.2088,.0069;-1.3706,-1.2566,1.7186;-1.3789,.5045,2.0666;.7519,.0318,-.0123;1.5259,1.1602,-.3175;1.5162,-1.0799,.3616;2.9657,1.1609,.1341;1.1103,2.0502,-.7949;1.0471,-1.9859,.7556;2.9936,1.2403,1.2433;3.5243,2.0161,-.2696;2.9948,-1.1924,.0655;3.5072,-1.67,.9269;3.1216,-1.8883,-.786;3.6466,.0009,-.2849; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0224500354 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 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;26;29;8;9;10;11;12;13;14;15;16;17;22;23;24;25;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4416,-1.1074,-.9245;-.8036,.0144,-.0407;-1.4658,1.3704,-.4354;-2.9486,1.2547,.0669;-2.9287,-.1403,.6391;-2.9273,-1.2127,-.4224;-1.5665,-.2595,1.3006;-.9084,-2.0577,-.7701;-1.3724,-.8671,-1.9962;-1.4001,1.56,-1.5177;-.9582,2.2018,.0759;-3.1588,2.0113,.838;-3.685,1.3815,-.7396;-3.6618,-1.0306,-1.2202;-3.1289,-2.2085,.0006;-1.3586,-1.2562,1.7186;-1.3678,.5051,2.0667;.7485,.0327,-.0113;1.5157,1.1629,-.3082;1.5066,-1.0835,.3552;2.9595,1.1619,.1252;1.0889,2.0707,-.7471;1.0314,-1.9996,.7272;2.9989,1.255,1.2333;3.5147,2.0125,-.2928;2.9865,-1.1926,.0743;3.4933,-1.6577,.9465;3.1235,-1.8992,-.7667;3.6372,-.0022,-.2862; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0225188044 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 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;26;29;8;9;10;11;12;13;14;15;16;17;22;23;24;25;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4355,-1.1024,-.9275;-.7925,.0154,-.0406;-1.4615,1.3688,-.4368;-2.9425,1.2515,.0662;-2.9223,-.1421,.6432;-2.9192,-1.2102,-.4237;-1.5581,-.2602,1.301;-.8953,-2.0485,-.7784;-1.3652,-.8531,-1.997;-1.3933,1.5529,-1.5198;-.9487,2.1971,.0715;-3.1573,2.011,.8332;-3.6788,1.368,-.7413;-3.6544,-1.0193,-1.2181;-3.1227,-2.2084,-.0063;-1.3423,-1.257,1.7167;-1.3526,.5044,2.0662;.7384,.0329,-.0104;1.5066,1.1675,-.2976;1.4971,-1.0883,.3473;2.9543,1.1634,.1173;1.0808,2.06,-.7301;1.0217,-1.9865,.7272;3.0081,1.2712,1.2242;3.5028,2.0091,-.3202;2.9788,-1.1935,.083;3.4723,-1.6415,.9721;3.1336,-1.9132,-.7441;3.627,-.005,-.2883; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0225256027 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 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;26;29;8;9;10;11;12;13;14;15;16;17;22;23;24;25;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4315,-1.0998,-.9293;-.8048,.0159,-.0403;-1.4587,1.3683,-.4376;-2.9389,1.2501,.0659;-2.9151,-.143,.6443;-2.9142,-1.2096,-.424;-1.5522,-.2607,1.3023;-.8891,-2.0471,-.7901;-1.3615,-.8419,-1.9976;-1.3893,1.5504,-1.5212;-.9501,2.2016,.0697;-3.1539,2.0121,.8292;-3.6739,1.3609,-.7435;-3.6478,-1.0142,-1.2188;-3.1142,-2.2101,-.0132;-1.3315,-1.2569,1.7153;-1.3424,.5028,2.0664;.7471,.0336,-.0104;1.5034,1.166,-.2937;1.4922,-1.0898,.344;2.9517,1.1653,.1115;1.0493,2.1069,-.6742;1.0016,-2.0107,.699;3.0203,1.292,1.2145;3.4948,2.0033,-.3483;2.974,-1.1943,.0902;3.4565,-1.6208,.9981;3.1443,-1.9308,-.7176;3.6196,-.0076,-.29; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0225562439 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 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;26;29;8;9;10;11;12;13;14;15;16;17;22;23;24;25;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4274,-1.0968,-.9315;-.7929,.0171,-.0407;-1.4565,1.3677,-.4393;-2.935,1.2477,.0648;-2.9097,-.1442,.6465;-2.908,-1.209,-.424;-1.5463,-.2605,1.3028;-.8918,-2.0493,-.7946;-1.3604,-.8393,-1.9995;-1.3868,1.5516,-1.5223;-.9568,2.2058,.0704;-3.147,2.013,.8266;-3.672,1.3608,-.7429;-3.6449,-1.0182,-1.2171;-3.1038,-2.211,-.0137;-1.3293,-1.2571,1.7165;-1.3407,.504,2.0672;.7387,.0343,-.0097;1.4949,1.1753,-.2809;1.4847,-1.0954,.3356;2.95,1.1675,.1032;1.0618,2.0818,-.664;.99,-2.0303,.664;3.0308,1.3048,1.205;3.4937,1.9985,-.3665;2.9698,-1.1946,.1017;3.4522,-1.6074,1.0151;3.1481,-1.9402,-.6961;3.6107,-.0112,-.293; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0225717396 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 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;26;29;8;9;10;11;12;13;14;15;16;17;22;23;24;25;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4235,-1.0937,-.9344;-.7894,.0183,-.0414;-1.4545,1.3684,-.4399;-2.9314,1.2462,.0648;-2.9037,-.1453,.6469;-2.9017,-1.2092,-.4241;-1.5413,-.2605,1.3028;-.8876,-2.0449,-.7996;-1.3575,-.8335,-2.0018;-1.3839,1.5524,-1.5229;-.9572,2.2055,.0702;-3.1409,2.01,.828;-3.6708,1.3589,-.7404;-3.6431,-1.023,-1.2136;-3.0899,-2.2109,-.0102;-1.3236,-1.2573,1.7165;-1.3368,.5049,2.0669;.7361,.0342,-.0094;1.4922,1.1751,-.2727;1.4765,-1.1028,.3245;2.9485,1.1692,.0959;1.0357,2.1202,-.6148;.9924,-2.0024,.6669;3.0456,1.3209,1.1945;3.4876,1.9941,-.3915;2.9645,-1.1951,.1127;3.4386,-1.5856,1.0419;3.1617,-1.9538,-.6672;3.6014,-.0135,-.2957; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0225774203 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 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;26;29;8;9;10;11;12;13;14;15;16;17;22;23;24;25;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4192,-1.0905,-.9383;-.7967,.0197,-.0429;-1.4516,1.3693,-.44;-2.9284,1.2451,.0661;-2.9026,-.1474,.6495;-2.8959,-1.2106,-.4243;-1.5348,-.2611,1.3014;-.8738,-2.0343,-.8081;-1.3565,-.8249,-2.0047;-1.3829,1.5534,-1.523;-.9471,2.2001,.0678;-3.1456,2.007,.8286;-3.6678,1.3544,-.7397;-3.6394,-1.0245,-1.212;-3.0856,-2.2125,-.0111;-1.3116,-1.2572,1.7135;-1.3272,.5038,2.0651;.7404,.0353,-.0098;1.4891,1.1813,-.2617;1.474,-1.1037,.3198;2.9484,1.1713,.0879;1.0344,2.1111,-.5953;.9691,-2.0318,.6333;3.0623,1.3344,1.1831;3.4839,1.9889,-.4164;2.96,-1.1956,.1253;3.4205,-1.5628,1.0718;3.1795,-1.9685,-.6355;3.591,-.0184,-.3007; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0225959803 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 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;26;29;8;9;10;11;12;13;14;15;16;17;22;23;24;25;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4158,-1.0873,-.9404;-.7836,.0218,-.0444;-1.4512,1.3702,-.4401;-2.9272,1.2428,.0666;-2.8918,-.1485,.6473;-2.891,-1.212,-.423;-1.5312,-.2609,1.3022;-.8703,-2.0358,-.8177;-1.3589,-.8187,-2.0062;-1.3842,1.5555,-1.5229;-.9516,2.2084,.0697;-3.1482,2.0052,.829;-3.6666,1.3494,-.7397;-3.6352,-1.025,-1.2101;-3.082,-2.2142,-.0107;-1.3044,-1.257,1.7117;-1.3213,.5039,2.0651;.7342,.0364,-.0093;1.4848,1.1849,-.2516;1.464,-1.1104,.3099;2.9481,1.1724,.0801;1.027,2.1271,-.5618;.964,-2.0343,.6155;3.0743,1.3419,1.173;3.4827,1.9844,-.4311;2.9557,-1.1944,.1401;3.41,-1.5407,1.0962;3.1899,-1.9777,-.6043;3.581,-.0221,-.3064; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0226104504 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= 274 274 274 274 274 MxSgAt= 29 MxSgA2= 29. 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 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;26;29;8;9;10;11;12;13;14;15;16;17;22;23;24;25;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4124,-1.0847,-.9448;-.7949,.0238,-.0456;-1.4501,1.3726,-.4405;-2.9239,1.2412,.0659;-2.8947,-.1517,.6533;-2.884,-1.2135,-.4243;-1.5227,-.2608,1.2995;-.8689,-2.0339,-.8251;-1.356,-.8114,-2.0092;-1.3799,1.5599,-1.5227;-.9582,2.2115,.0736;-3.1407,2.0064,.8277;-3.6653,1.3459,-.7387;-3.6323,-1.0298,-1.208;-3.0641,-2.2196,-.0128;-1.2976,-1.2569,1.7096;-1.3173,.5041,2.0635;.7421,.0373,-.0102;1.4829,1.1905,-.2391;1.4608,-1.1147,.3012;2.9496,1.1728,.0736;1.0254,2.1295,-.536;.9565,-2.0294,.6044;3.0931,1.3527,1.1636;3.4795,1.979,-.4559;2.9516,-1.194,.1539;3.3968,-1.5083,1.128;3.2,-1.996,-.5656;3.5712,-.027,-.3132; 1 open 1 0 1 -541.108327370040 -541.190900463035 -0.082573092995 -541.291868970788 -0.100968507752 -541.312966675624 -0.021097704837 -541.316878723929 -0.003912048305 -541.320195339872 -0.003316615943 -541.321452777383 -0.001257437511 -541.322332662148 -0.000879884765 -541.323267397706 -0.000934735558 -541.323773695140 -0.000506297434 -541.324186005200 -0.000412310060 -541.324342582180 -0.000156576980 -541.324443247047 -0.000100664867 -541.324466727804 -0.000023480757 -541.324471107135 -0.000004379330 -541.324512740559 -0.000041633425 -541.324513179327 -0.000000438768 -541.324513195072 -0.000000015745 -541.324513204533 -0.000000009461 -541.324513208743 -0.000000004209 -541.324513211333 -0.000000002590 -541.324513213286 -0.000000001953 -541.324513214121 -0.000000000835 -541.324513214874 -0.000000000753 -541.324513215481 -0.000000000607 -541.324513215994 -0.000000000514 -541.324513216628 -0.000000000634 -541.324513216870 -0.000000000242 -541.324513216912 -0.000000000042 -541.324513216911 0.000000000001 -541.324513217 30 0.0000 5.352920077181e+02 -2.845171175475e+03 9.732277594059e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111 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. 8713 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2396449076. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 84 vectors produced by pass 0 Test12= 2.28D-14 1.11D-09 XBig12= 2.33D-01 1.43D-01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.28D-14 1.11D-09 XBig12= 1.54D-02 2.00D-02. 84 vectors produced by pass 2 Test12= 2.28D-14 1.11D-09 XBig12= 4.89D-04 2.69D-03. 84 vectors produced by pass 3 Test12= 2.28D-14 1.11D-09 XBig12= 6.76D-06 2.81D-04. 84 vectors produced by pass 4 Test12= 2.28D-14 1.11D-09 XBig12= 5.55D-08 1.88D-05. 84 vectors produced by pass 5 Test12= 2.28D-14 1.11D-09 XBig12= 3.12D-10 1.36D-06. 83 vectors produced by pass 6 Test12= 2.28D-14 1.11D-09 XBig12= 1.52D-12 9.84D-08. 29 vectors produced by pass 7 Test12= 2.28D-14 1.11D-09 XBig12= 6.37D-15 1.39D-08. 3 vectors produced by pass 8 Test12= 2.28D-14 1.11D-09 XBig12= 5.97D-17 1.78D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 619 with 90 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 204.130 2.755 154.969 -8.136 -11.939 122.202 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 C C C C C C C H H H H H H H H H H C C C C H H H H C H H O 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 13 13 13 13 1 1 1 1 13 1 1 17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 0.00011 0.00004 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00024 -0.00028 0.00004 0.00004 0.00006 0.00003 -0.00003 -0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 0.00004 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00009 -0.00010 0.00002 0.00001 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0.0 -0.0 -0.0 0.0 15 H 1 0.3002 0.872 0.3867 -0.4966 -0.2032 0.8438 0.8144 -0.4453 0.372 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 16 H 1 0.3414 0.8884 -0.307 0.9211 -0.3812 -0.0789 0.1872 0.2559 0.9484 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 17 H 1 0.6311 0.3193 0.7069 -0.0363 0.9225 -0.3843 0.7748 -0.2169 -0.5938 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 18 C 13 -0.512 0.5122 0.6895 0.8013 -0.0042 0.5982 0.3093 0.8588 -0.4083 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 19 C 13 0.0186 0.7773 -0.6289 0.947 -0.2154 -0.2383 0.3207 0.5911 0.7401 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 20 C 13 0.9945 -0.0435 0.095 -0.0703 0.3946 0.9162 0.0774 0.9178 -0.3894 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 21 C 13 0.2474 -0.4595 0.853 -0.553 0.6559 0.5138 0.7956 0.5989 0.0918 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 22 H 1 0.897 -0.4412 -0.0262 0.324 0.6161 0.7179 -0.3006 -0.6525 0.6956 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 23 H 1 0.7265 -0.2673 0.6331 -0.2399 0.7647 0.5981 0.644 0.5864 -0.4914 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 24 H 1 0.9697 0.1583 0.1863 -0.2438 0.6816 0.69 0.0178 0.7144 -0.6995 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 25 H 1 -0.12 0.9031 -0.4123 0.1499 0.427 0.8917 0.9814 0.0452 -0.1866 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 26 C 13 0.0815 0.9535 -0.29 -0.0662 0.2955 0.953 0.9945 -0.0585 0.0872 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 27 H 1 -0.0125 0.9586 -0.2845 0.6283 0.2289 0.7436 0.7779 -0.1695 -0.6051 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 28 H 1 -9.94625832e-01 -1.03800528e-01 1.27470741e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 6 6 6 6 1 1 1 1 6 1 1 8 0.000000673 -0.000000146 -0.000000310 0.000000090 0.000000241 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-0.000000923 0.000001555 0.000002692 0.000000778 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 0 1 -541.094921627721 -541.181948497846 -0.087026870125 -541.291105831936 -0.109157334089 -541.312755901789 -0.021650069853 -541.316914492357 -0.004158590568 -541.320341703325 -0.003427210968 -541.321648028727 -0.001306325402 -541.322548625005 -0.000900596277 -541.323508453568 -0.000959828564 -541.323962259482 -0.000453805913 -541.324327833139 -0.000365573658 -541.324449395571 -0.000121562432 -541.324513736362 -0.000064340791 -541.324529422538 -0.000015686176 -541.324531647447 -0.000002224908 -541.324571544290 -0.000039896843 -541.324571955493 -0.000000411203 -541.324571963728 -0.000000008235 -541.324571968564 -0.000000004835 -541.324571969568 -0.000000001005 -541.324571970005 -0.000000000437 -541.324571970332 -0.000000000327 -541.324571970526 -0.000000000193 -541.324571970662 -0.000000000136 -541.324571970758 -0.000000000096 -541.324571970826 -0.000000000068 -541.324571970906 -0.000000000080 -541.324571970939 -0.000000000033 -541.324571970948 -0.000000000009 -541.324571970951 -0.000000000003 -541.324571971 30 0.0000 5.353106794276e+02 -2.843301219760e+03 9.722841446222e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -541.085418584993 -541.175885652232 -0.090467067239 -541.291146970036 -0.115261317804 -541.312980441687 -0.021833471651 -541.317242519041 -0.004262077354 -541.320646772515 -0.003404253474 -541.321934148494 -0.001287375979 -541.322804920241 -0.000870771746 -541.323727530745 -0.000922610505 -541.324148847906 -0.000421317161 -541.324489774523 -0.000340926617 -541.324596798718 -0.000107024195 -541.324649134568 -0.000052335850 -541.324661080154 -0.000011945586 -541.324662595622 -0.000001515468 -541.324703886220 -0.000041290598 -541.324704325171 -0.000000438951 -541.324704334896 -0.000000009725 -541.324704340772 -0.000000005876 -541.324704341726 -0.000000000955 -541.324704341996 -0.000000000270 -541.324704342163 -0.000000000166 -541.324704342273 -0.000000000110 -541.324704342355 -0.000000000082 -541.324704342431 -0.000000000077 -541.324704342481 -0.000000000050 -541.324704342519 -0.000000000038 -541.324704342531 -0.000000000012 -541.324704342537 -0.000000000006 -541.324704342541 -0.000000000004 -541.324704343 30 0.0000 5.353176804509e+02 -2.840996915647e+03 9.711297787554e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -541.079087043580 -541.171998339268 -0.092911295688 -541.291471969560 -0.119473630293 -541.313320963662 -0.021848994101 -541.317617481583 -0.004296517921 -541.320961645982 -0.003344164399 -541.322215191191 -0.001253545210 -541.323044080271 -0.000828889080 -541.323921545010 -0.000877464739 -541.324330855924 -0.000409310914 -541.324662487820 -0.000331631896 -541.324763130282 -0.000100642462 -541.324811030986 -0.000047900703 -541.324821507240 -0.000010476254 -541.324822952786 -0.000001445546 -541.324869998157 -0.000047045371 -541.324870435463 -0.000000437306 -541.324870445382 -0.000000009919 -541.324870447232 -0.000000001849 -541.324870447929 -0.000000000698 -541.324870448159 -0.000000000229 -541.324870448346 -0.000000000187 -541.324870448496 -0.000000000150 -541.324870448590 -0.000000000093 -541.324870448685 -0.000000000095 -541.324870448734 -0.000000000049 -541.324870448777 -0.000000000043 -541.324870448782 -0.000000000005 -541.324870448782 -0.000000000000 -541.324870448788 -0.000000000005 -541.324870449 30 0.0000 5.353175915076e+02 -2.838500440216e+03 9.698829817229e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -541.071363460320 -541.167344772496 -0.095981312176 -541.291973395201 -0.124628622705 -541.313760404748 -0.021787009547 -541.318068367488 -0.004307962740 -541.321316864564 -0.003248497077 -541.322513186353 -0.001196321789 -541.323296746231 -0.000783559878 -541.324126443486 -0.000829697255 -541.324521001959 -0.000394558472 -541.324842566254 -0.000321564295 -541.324937444627 -0.000094878373 -541.324978165197 -0.000040720570 -541.324987279809 -0.000009114612 -541.324988200642 -0.000000920833 -541.325045796533 -0.000057595891 -541.325046280961 -0.000000484427 -541.325046291806 -0.000000010846 -541.325046294928 -0.000000003121 -541.325046295800 -0.000000000873 -541.325046296079 -0.000000000279 -541.325046296262 -0.000000000183 -541.325046296400 -0.000000000138 -541.325046296506 -0.000000000106 -541.325046296632 -0.000000000126 -541.325046296698 -0.000000000066 -541.325046296708 -0.000000000010 -541.325046296725 -0.000000000017 -541.325046296719 0.000000000006 -541.325046296725 -0.000000000006 -541.325046297 30 0.0000 5.353234858925e+02 -2.836159078954e+03 9.687097184171e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -541.070122957960 -541.166732296862 -0.096609338902 -541.292337960687 -0.125605663825 -541.314026928687 -0.021688968000 -541.318323002732 -0.004296074045 -541.321524499422 -0.003201496690 -541.322716339959 -0.001191840537 -541.323481143789 -0.000764803830 -541.324286894369 -0.000805750579 -541.324677662595 -0.000390768227 -541.324999712326 -0.000322049731 -541.325096468655 -0.000096756329 -541.325141112076 -0.000044643421 -541.325151961684 -0.000010849609 -541.325153062695 -0.000001101010 -541.325210952166 -0.000057889471 -541.325211419429 -0.000000467263 -541.325211429295 -0.000000009866 -541.325211431394 -0.000000002099 -541.325211432074 -0.000000000679 -541.325211432306 -0.000000000232 -541.325211432452 -0.000000000146 -541.325211432572 -0.000000000121 -541.325211432673 -0.000000000100 -541.325211432786 -0.000000000113 -541.325211432843 -0.000000000057 -541.325211432854 -0.000000000011 -541.325211432859 -0.000000000005 -541.325211432872 -0.000000000013 -541.325211432876 -0.000000000004 -541.325211433 30 0.0000 5.353103484071e+02 -2.833519486372e+03 9.673989584958e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -541.058467627633 -541.159814565081 -0.101346937448 -541.293178239818 -0.133363674737 -541.314569666696 -0.021391426878 -541.318838668413 -0.004269001716 -541.321898715485 -0.003060047072 -541.322995776373 -0.001097060888 -541.323710534967 -0.000714758595 -541.324465319117 -0.000754784149 -541.324855964815 -0.000390645699 -541.325166727982 -0.000310763166 -541.325249084343 -0.000082356361 -541.325280319095 -0.000031234752 -541.325286327184 -0.000006008089 -541.325351974848 -0.000065647664 -541.325352476342 -0.000000501494 -541.325352495725 -0.000000019383 -541.325352510339 -0.000000014614 -541.325352513631 -0.000000003293 -541.325352515467 -0.000000001836 -541.325352516385 -0.000000000918 -541.325352516685 -0.000000000299 -541.325352516875 -0.000000000190 -541.325352517030 -0.000000000155 -541.325352517144 -0.000000000114 -541.325352517257 -0.000000000113 -541.325352517288 -0.000000000031 -541.325352517294 -0.000000000005 -541.325352517296 -0.000000000003 -541.325352517 29 0.0000 5.353341326292e+02 -2.831746739823e+03 9.664988874165e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -541.062929348288 -541.162647436228 -0.099718087941 -541.293200182155 -0.130552745927 -541.314620737521 -0.021420555366 -541.318895436807 -0.004274699286 -541.321971497750 -0.003076060943 -541.323116686777 -0.001145189027 -541.323831337746 -0.000714650969 -541.324578725906 -0.000747388160 -541.324965505705 -0.000386779799 -541.325280669226 -0.000315163521 -541.325374149668 -0.000093480442 -541.325417054431 -0.000042904763 -541.325426997474 -0.000009943043 -541.325427890014 -0.000000892541 -541.325484359883 -0.000056469869 -541.325484843183 -0.000000483300 -541.325484853986 -0.000000010803 -541.325484857967 -0.000000003981 -541.325484858920 -0.000000000953 -541.325484859194 -0.000000000274 -541.325484859362 -0.000000000168 -541.325484859477 -0.000000000116 -541.325484859570 -0.000000000093 -541.325484859676 -0.000000000105 -541.325484859724 -0.000000000048 -541.325484859762 -0.000000000038 -541.325484859768 -0.000000000006 -541.325484859768 0.000000000000 -541.325484859770 -0.000000000003 -541.325484860 30 0.0000 5.352972697176e+02 -2.829050739097e+03 9.651743400033e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -541.053925584159 -541.157436686816 -0.103511102657 -541.294058411434 -0.136621724617 -541.315141680251 -0.021083268817 -541.319377784968 -0.004236104717 -541.322330928675 -0.002953143706 -541.323393416025 -0.001062487350 -541.324068002479 -0.000674586454 -541.324789427001 -0.000721424522 -541.325181318105 -0.000391891104 -541.325491689666 -0.000310371561 -541.325576292612 -0.000084602946 -541.325608868321 -0.000032575709 -541.325615551044 -0.000006682722 -541.325673944986 -0.000058393942 -541.325674464668 -0.000000519683 -541.325674486803 -0.000000022135 -541.325674503322 -0.000000016519 -541.325674507773 -0.000000004451 -541.325674510430 -0.000000002658 -541.325674511779 -0.000000001349 -541.325674512255 -0.000000000476 -541.325674512637 -0.000000000382 -541.325674512953 -0.000000000316 -541.325674513197 -0.000000000244 -541.325674513347 -0.000000000150 -541.325674513394 -0.000000000047 -541.325674513404 -0.000000000010 -541.325674513399 0.000000000005 -541.325674513 29 0.0000 5.353248262988e+02 -2.827417866228e+03 9.643409806903e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -541.051901912530 -541.156417419685 -0.104515507155 -541.294477594586 -0.138060174901 -541.315427391259 -0.020949796673 -541.319646662361 -0.004219271102 -541.322541527289 -0.002894864928 -541.323588777596 -0.001047250308 -541.324242678892 -0.000653901296 -541.324947814054 -0.000705135162 -541.325337257227 -0.000389443172 -541.325646086763 -0.000308829536 -541.325734322428 -0.000088235665 -541.325768217882 -0.000033895454 -541.325775930755 -0.000007712873 -541.325830616188 -0.000054685432 -541.325831149322 -0.000000533134 -541.325831171930 -0.000000022608 -541.325831190200 -0.000000018270 -541.325831195065 -0.000000004865 -541.325831198060 -0.000000002995 -541.325831199613 -0.000000001553 -541.325831200135 -0.000000000522 -541.325831200571 -0.000000000436 -541.325831200952 -0.000000000382 -541.325831201237 -0.000000000284 -541.325831201417 -0.000000000180 -541.325831201456 -0.000000000040 -541.325831201475 -0.000000000019 -541.325831201467 0.000000000008 -541.325831201 29 0.0000 5.353118921655e+02 -2.824870139112e+03 9.630749258859e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -541.047149220289 -541.153775199309 -0.106625979020 -541.295130926662 -0.141355727353 -541.315776121860 -0.020645195198 -541.319961406551 -0.004185284691 -541.322777069474 -0.002815662923 -541.323785375898 -0.001008306424 -541.324415912209 -0.000630536310 -541.325097577810 -0.000681665602 -541.325485281985 -0.000387704174 -541.325795072114 -0.000309790129 -541.325880270743 -0.000085198629 -541.325910857009 -0.000030586266 -541.325916934377 -0.000006077368 -541.325970629343 -0.000053694966 -541.325971185835 -0.000000556491 -541.325971209485 -0.000000023651 -541.325971226884 -0.000000017399 -541.325971231613 -0.000000004728 -541.325971234378 -0.000000002765 -541.325971235724 -0.000000001347 -541.325971236169 -0.000000000445 -541.325971236500 -0.000000000331 -541.325971236792 -0.000000000293 -541.325971237015 -0.000000000223 -541.325971237167 -0.000000000152 -541.325971237204 -0.000000000038 -541.325971237213 -0.000000000008 -541.325971237218 -0.000000000006 -541.325971237 29 0.0000 5.353162500603e+02 -2.822617746221e+03 9.619464267556e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -541.044727490306 -541.152548498947 -0.107821008640 -541.295595586908 -0.143047087962 -541.316046878648 -0.020451291740 -541.320212082452 -0.004165203804 -541.322968949301 -0.002756866849 -541.323957861800 -0.000988912499 -541.324566941760 -0.000609079960 -541.325223529181 -0.000656587421 -541.325611424429 -0.000387895248 -541.325920699766 -0.000309275337 -541.326006181040 -0.000085481274 -541.326037670686 -0.000031489646 -541.326043870426 -0.000006199741 -541.326094822848 -0.000050952422 -541.326095371582 -0.000000548734 -541.326095397330 -0.000000025748 -541.326095415402 -0.000000018072 -541.326095420804 -0.000000005402 -541.326095424022 -0.000000003218 -541.326095425511 -0.000000001490 -541.326095426025 -0.000000000513 -541.326095426398 -0.000000000373 -541.326095426729 -0.000000000331 -541.326095426973 -0.000000000243 -541.326095427158 -0.000000000185 -541.326095427199 -0.000000000041 -541.326095427217 -0.000000000018 -541.326095427209 0.000000000008 -541.326095427 29 0.0000 5.353106295543e+02 -2.820233117633e+03 9.607577993452e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -541.040786900516 -541.150403089614 -0.109616189097 -541.296166918060 -0.145763828446 -541.316342336031 -0.020175417971 -541.320476169445 -0.004133833415 -541.323162736694 -0.002686567248 -541.324118465254 -0.000955728560 -541.324705606912 -0.000587141658 -541.325340366368 -0.000634759456 -541.325724843351 -0.000384476983 -541.326032873495 -0.000308030144 -541.326117290066 -0.000084416571 -541.326146772101 -0.000029482035 -541.326152588657 -0.000005816556 -541.326201846006 -0.000049257349 -541.326202366088 -0.000000520082 -541.326202388342 -0.000000022254 -541.326202406189 -0.000000017847 -541.326202411136 -0.000000004947 -541.326202414527 -0.000000003391 -541.326202415986 -0.000000001460 -541.326202416509 -0.000000000523 -541.326202416884 -0.000000000375 -541.326202417221 -0.000000000337 -541.326202417476 -0.000000000255 -541.326202417648 -0.000000000172 -541.326202417682 -0.000000000033 -541.326202417708 -0.000000000026 -541.326202417705 0.000000000003 -541.326202418 29 0.0000 5.353110193252e+02 -2.817967486461e+03 9.596249213272e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -541.038421615369 -541.149220289399 -0.110798674030 -541.296603244400 -0.147382955001 -541.316580091024 -0.019976846624 -541.320692491451 -0.004112400427 -541.323320834506 -0.002628343055 -541.324256544208 -0.000935709702 -541.324825416701 -0.000568872494 -541.325438100688 -0.000612683987 -541.325816267465 -0.000378166777 -541.326124535001 -0.000308267536 -541.326210567304 -0.000086032303 -541.326240914231 -0.000030346927 -541.326246904233 -0.000005990003 -541.326294847833 -0.000047943600 -541.326295373978 -0.000000526145 -541.326295398111 -0.000000024133 -541.326295419453 -0.000000021342 -541.326295424847 -0.000000005393 -541.326295428518 -0.000000003672 -541.326295430166 -0.000000001648 -541.326295430844 -0.000000000677 -541.326295431323 -0.000000000479 -541.326295431746 -0.000000000423 -541.326295432032 -0.000000000286 -541.326295432246 -0.000000000214 -541.326295432305 -0.000000000059 -541.326295432327 -0.000000000022 -541.326295432327 0.000000000000 -541.326295432 29 0.0000 5.353067880678e+02 -2.815676223516e+03 9.584818822870e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -541.034227442166 -541.146922990523 -0.112695548357 -541.297132042212 -0.150209051689 -541.316843830091 -0.019711787879 -541.320927365365 -0.004083535273 -541.323489084527 -0.002561719162 -541.324393118201 -0.000904033674 -541.324940978957 -0.000547860755 -541.325528780711 -0.000587801755 -541.325901897931 -0.000373117220 -541.326206330720 -0.000304432789 -541.326289870624 -0.000083539904 -541.326317911981 -0.000028041357 -541.326323271359 -0.000005359378 -541.326377014917 -0.000053743558 -541.326377545836 -0.000000530919 -541.326377570880 -0.000000025045 -541.326377592147 -0.000000021267 -541.326377597838 -0.000000005691 -541.326377601542 -0.000000003704 -541.326377603167 -0.000000001625 -541.326377603817 -0.000000000650 -541.326377604264 -0.000000000447 -541.326377604665 -0.000000000401 -541.326377604939 -0.000000000274 -541.326377605142 -0.000000000203 -541.326377605200 -0.000000000058 -541.326377605208 -0.000000000008 -541.326377605212 -0.000000000004 -541.326377605 29 0.0000 5.353079633896e+02 -2.813489917598e+03 9.573878998808e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -541.032129155817 -541.145913872393 -0.113784716576 -541.297518871964 -0.151604999571 -541.317048738894 -0.019529866930 -541.321114851889 -0.004066112995 -541.323622222104 -0.002507370216 -541.324507812583 -0.000885590479 -541.325035760713 -0.000527948130 -541.325600379905 -0.000564619192 -541.325967855524 -0.000367475619 -541.326269781077 -0.000301925554 -541.326355338947 -0.000085557870 -541.326384207636 -0.000028868689 -541.326389843884 -0.000005636248 -541.326449318780 -0.000059474896 -541.326449821963 -0.000000503184 -541.326449846337 -0.000000024374 -541.326449864664 -0.000000018327 -541.326449870643 -0.000000005979 -541.326449874597 -0.000000003954 -541.326449876319 -0.000000001722 -541.326449876898 -0.000000000579 -541.326449877352 -0.000000000454 -541.326449877777 -0.000000000425 -541.326449878075 -0.000000000298 -541.326449878277 -0.000000000201 -541.326449878328 -0.000000000051 -541.326449878342 -0.000000000014 -541.326449878350 -0.000000000008 -541.326449878 29 0.0000 5.353038501871e+02 -2.811287679992e+03 9.562890982881e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -541.027864084785 -541.143546044966 -0.115681960181 -541.298002588826 -0.154456543860 -541.317274463696 -0.019271874870 -541.321312273965 -0.004037810269 -541.323756883678 -0.002444609714 -541.324610884909 -0.000854001231 -541.325120421095 -0.000509536186 -541.325666427295 -0.000546006200 -541.326027126281 -0.000360698986 -541.326327461957 -0.000300335676 -541.326410900029 -0.000083438073 -541.326437360752 -0.000026460723 -541.326442317174 -0.000004956421 -541.326511917532 -0.000069600358 -541.326512426256 -0.000000508725 -541.326512452130 -0.000000025874 -541.326512469302 -0.000000017173 -541.326512475628 -0.000000006326 -541.326512479461 -0.000000003833 -541.326512481138 -0.000000001677 -541.326512481650 -0.000000000511 -541.326512482046 -0.000000000397 -541.326512482418 -0.000000000372 -541.326512482697 -0.000000000279 -541.326512482871 -0.000000000174 -541.326512482923 -0.000000000051 -541.326512482942 -0.000000000019 -541.326512482934 0.000000000008 -541.326512483 29 0.0000 5.353057624619e+02 -2.809203703474e+03 9.552457385245e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -541.026597689371 -541.143054189160 -0.116456499789 -541.298307642410 -0.155253453250 -541.317433482036 -0.019125839626 -541.321459324392 -0.004025842356 -541.323855057445 -0.002395733053 -541.324695729563 -0.000840672118 -541.325189496191 -0.000493766628 -541.325717306896 -0.000527810704 -541.326072555814 -0.000355248919 -541.326372580920 -0.000300025105 -541.326459383353 -0.000086802434 -541.326487615462 -0.000028232109 -541.326493345128 -0.000005729666 -541.326565042328 -0.000071697200 -541.326565545531 -0.000000503204 -541.326565572136 -0.000000026605 -541.326565590737 -0.000000018601 -541.326565597639 -0.000000006902 -541.326565601896 -0.000000004257 -541.326565603781 -0.000000001885 -541.326565604364 -0.000000000583 -541.326565604819 -0.000000000455 -541.326565605271 -0.000000000452 -541.326565605591 -0.000000000321 -541.326565605789 -0.000000000197 -541.326565605846 -0.000000000057 -541.326565605862 -0.000000000017 -541.326565605863 -0.000000000001 -541.326565605874 -0.000000000011 -541.326565606 30 0.0000 5.353000525857e+02 -2.807126142836e+03 9.542101487001e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -541.021821806367 -541.140316269268 -0.118494462901 -541.298738996825 -0.158422727558 -541.317619034351 -0.018880037525 -541.321618911569 -0.003999877218 -541.323961700807 -0.002342789238 -541.324773389204 -0.000811688398 -541.325253949446 -0.000480560242 -541.325768352776 -0.000514403329 -541.326119767325 -0.000351414550 -541.326419672691 -0.000299905365 -541.326502168549 -0.000082495858 -541.326527227833 -0.000025059284 -541.326532022648 -0.000004794815 -541.326608739715 -0.000076717067 -541.326609226755 -0.000000487039 -541.326609254264 -0.000000027509 -541.326609271614 -0.000000017349 -541.326609278973 -0.000000007359 -541.326609283297 -0.000000004324 -541.326609285233 -0.000000001936 -541.326609285787 -0.000000000553 -541.326609286209 -0.000000000422 -541.326609286634 -0.000000000425 -541.326609286936 -0.000000000302 -541.326609287116 -0.000000000180 -541.326609287164 -0.000000000048 -541.326609287182 -0.000000000018 -541.326609287188 -0.000000000006 -541.326609287190 -0.000000000002 -541.326609287 30 0.0000 5.353042108172e+02 -2.805223786916e+03 9.532561050103e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -541.021930115023 -541.140703790802 -0.118773675779 -541.298948817087 -0.158245026286 -541.317732504285 -0.018783687197 -541.321731446182 -0.003998941897 -541.324033387112 -0.002301940930 -541.324840891419 -0.000807504307 -541.325307233368 -0.000466341949 -541.325802870191 -0.000495636824 -541.326147837760 -0.000344967569 -541.326445021875 -0.000297184115 -541.326533924921 -0.000088903046 -541.326563097497 -0.000029172576 -541.326568868914 -0.000005771417 -541.326642261851 -0.000073392937 -541.326642755202 -0.000000493352 -541.326642786630 -0.000000031427 -541.326642805494 -0.000000018864 -541.326642814375 -0.000000008881 -541.326642819472 -0.000000005097 -541.326642821937 -0.000000002465 -541.326642822749 -0.000000000812 -541.326642823334 -0.000000000585 -541.326642823941 -0.000000000608 -541.326642824350 -0.000000000408 -541.326642824595 -0.000000000246 -541.326642824663 -0.000000000068 -541.326642824674 -0.000000000011 -541.326642824686 -0.000000000012 -541.326642824683 0.000000000003 -541.326642825 30 0.0000 5.352949150269e+02 -2.803388113115e+03 9.523436438383e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -541.016391175064 -541.137390104536 -0.120998929473 -541.299326689605 -0.161936585069 -541.317885230128 -0.018558540523 -541.321860430492 -0.003975200363 -541.324123816643 -0.002263386151 -541.324902352264 -0.000778535621 -541.325358331697 -0.000455979433 -541.325844519250 -0.000486187553 -541.326185797861 -0.000341278610 -541.326481612154 -0.000295814293 -541.326564897875 -0.000083285721 -541.326589191398 -0.000024293524 -541.326593597294 -0.000004405896 -541.326668825203 -0.000075227908 -541.326669328104 -0.000000502901 -541.326669359320 -0.000000031217 -541.326669376747 -0.000000017427 -541.326669385684 -0.000000008937 -541.326669390568 -0.000000004884 -541.326669392787 -0.000000002219 -541.326669393488 -0.000000000701 -541.326669393951 -0.000000000463 -541.326669394402 -0.000000000451 -541.326669394698 -0.000000000296 -541.326669394886 -0.000000000188 -541.326669394941 -0.000000000055 -541.326669394963 -0.000000000022 -541.326669394974 -0.000000000011 -541.326669394973 0.000000000001 -541.326669395 30 0.0000 5.353034931627e+02 -2.801886293030e+03 9.515868784405e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -541.018121491060 -541.138808897383 -0.120687406323 -541.299441890071 -0.160632992687 -541.317957967268 -0.018516077197 -541.321945358633 -0.003987391365 -541.324174847115 -0.002229488482 -541.324956749229 -0.000781902114 -541.325398860874 -0.000442111645 -541.325864913567 -0.000466052693 -541.326198186878 -0.000333273311 -541.326489089553 -0.000290902675 -541.326581595044 -0.000092505491 -541.326611710773 -0.000030115729 -541.326617976979 -0.000006266206 -541.326685805768 -0.000067828788 -541.326686320657 -0.000000514889 -541.326686355508 -0.000000034851 -541.326686376019 -0.000000020511 -541.326686386790 -0.000000010771 -541.326686392820 -0.000000006029 -541.326686395776 -0.000000002956 -541.326686396836 -0.000000001060 -541.326686397572 -0.000000000736 -541.326686398243 -0.000000000671 -541.326686398668 -0.000000000426 -541.326686398923 -0.000000000255 -541.326686399002 -0.000000000079 -541.326686399027 -0.000000000025 -541.326686399037 -0.000000000010 -541.326686399033 0.000000000004 -541.326686399 30 0.0000 5.352885557564e+02 -2.800550948625e+03 9.509280879868e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -541.012602695878 -541.135374206254 -0.122771510376 -541.299730617454 -0.164356411200 -541.318080555670 -0.018349938216 -541.322046764406 -0.003966208736 -541.324253113987 -0.002206349581 -541.325007945527 -0.000754831540 -541.325444358535 -0.000436413008 -541.325905315768 -0.000460957233 -541.326234709752 -0.000329393984 -541.326529478035 -0.000294768283 -541.326613743151 -0.000084265116 -541.326637841334 -0.000024098183 -541.326642240992 -0.000004399658 -541.326707318728 -0.000065077736 -541.326707815863 -0.000000497135 -541.326707848419 -0.000000032556 -541.326707867052 -0.000000018633 -541.326707877392 -0.000000010339 -541.326707883221 -0.000000005829 -541.326707885804 -0.000000002584 -541.326707886598 -0.000000000794 -541.326707887154 -0.000000000555 -541.326707887674 -0.000000000520 -541.326707887982 -0.000000000308 -541.326707888191 -0.000000000209 -541.326707888260 -0.000000000069 -541.326707888295 -0.000000000035 -541.326707888304 -0.000000000009 -541.326707888304 0.000000000000 -541.326707888 30 0.0000 5.353024286812e+02 -2.799775251437e+03 9.505308132289e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -541.014209670950 -541.136677345013 -0.122467674064 -541.299828966475 -0.163151621462 -541.318146580982 -0.018317614507 -541.322130233610 -0.003983652628 -541.324307889103 -0.002177655493 -541.325066017412 -0.000758128309 -541.325489526563 -0.000423509151 -541.325931441275 -0.000441914713 -541.326252090594 -0.000320649319 -541.326539670421 -0.000287579826 -541.326631977071 -0.000092306650 -541.326661459324 -0.000029482253 -541.326667536494 -0.000006077171 -541.326726781387 -0.000059244893 -541.326727283937 -0.000000502550 -541.326727320218 -0.000000036281 -541.326727342471 -0.000000022252 -541.326727354968 -0.000000012497 -541.326727362317 -0.000000007349 -541.326727365782 -0.000000003466 -541.326727366920 -0.000000001137 -541.326727367763 -0.000000000844 -541.326727368564 -0.000000000800 -541.326727369051 -0.000000000487 -541.326727369363 -0.000000000312 -541.326727369462 -0.000000000099 -541.326727369497 -0.000000000035 -541.326727369501 -0.000000000005 -541.326727369514 -0.000000000012 -541.326727370 30 0.0000 5.352873173633e+02 -2.799025655178e+03 9.501649742577e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -541.009940092125 -541.133954453713 -0.124014361588 -541.300024798443 -0.166070344730 -541.318239345452 -0.018214547009 -541.322212915124 -0.003973569672 -541.324378334423 -0.002165419299 -541.325117645430 -0.000739311007 -541.325536005282 -0.000418359853 -541.325971429539 -0.000435424257 -541.326288415027 -0.000316985488 -541.326577535999 -0.000289120972 -541.326663815892 -0.000086279893 -541.326688619394 -0.000024803502 -541.326693243111 -0.000004623717 -541.326749274766 -0.000056031655 -541.326749782666 -0.000000507900 -541.326749818813 -0.000000036147 -541.326749839242 -0.000000020429 -541.326749851799 -0.000000012557 -541.326749858885 -0.000000007086 -541.326749862044 -0.000000003160 -541.326749862971 -0.000000000926 -541.326749863607 -0.000000000636 -541.326749864205 -0.000000000599 -541.326749864561 -0.000000000355 -541.326749864808 -0.000000000247 -541.326749864909 -0.000000000102 -541.326749864942 -0.000000000033 -541.326749864944 -0.000000000002 -541.326749864952 -0.000000000008 -541.326749865 30 0.0000 5.353003457150e+02 -2.798755058436e+03 9.500209820761e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -541.010629251592 -541.134624692100 -0.123995440508 -541.300131588586 -0.165506896486 -541.318303844064 -0.018172255477 -541.322289798648 -0.003985954584 -541.324431559388 -0.002141760740 -541.325170509965 -0.000738950577 -541.325578796916 -0.000408286951 -541.325999640621 -0.000420843705 -541.326309163295 -0.000309522674 -541.326592136138 -0.000282972843 -541.326683590684 -0.000091454546 -541.326711763156 -0.000028172472 -541.326717457168 -0.000005694011 -541.326769361817 -0.000051904650 -541.326769879114 -0.000000517297 -541.326769918268 -0.000000039154 -541.326769941745 -0.000000023477 -541.326769956420 -0.000000014674 -541.326769964981 -0.000000008562 -541.326769968911 -0.000000003930 -541.326769970100 -0.000000001189 -541.326769970952 -0.000000000852 -541.326769971747 -0.000000000796 -541.326769972220 -0.000000000473 -541.326769972554 -0.000000000334 -541.326769972663 -0.000000000109 -541.326769972715 -0.000000000052 -541.326769972724 -0.000000000010 -541.326769972729 -0.000000000004 -541.326769973 30 0.0000 5.352896682743e+02 -2.798444681538e+03 9.498716729684e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -541.121230712295 -541.199968468480 -0.078737756185 -541.293864388727 -0.093895920247 -541.313935621547 -0.020071232821 -541.317513884589 -0.003578263041 -541.320551452808 -0.003037568219 -541.321662143637 -0.001110690829 -541.322442201416 -0.000780057778 -541.323218042629 -0.000775841213 -541.323725605780 -0.000507563152 -541.324155806756 -0.000430200976 -541.324345286435 -0.000189479679 -541.324494905147 -0.000149618711 -541.324553265298 -0.000058360152 -541.324567098719 -0.000013833421 -541.324568008556 -0.000000909837 -541.324612866994 -0.000044858438 -541.324613386352 -0.000000519358 -541.324613400191 -0.000000013839 -541.324613429273 -0.000000029082 -541.324613432739 -0.000000003465 -541.324613434355 -0.000000001616 -541.324613435590 -0.000000001235 -541.324613436173 -0.000000000583 -541.324613436664 -0.000000000491 -541.324613437113 -0.000000000449 -541.324613437444 -0.000000000331 -541.324613438038 -0.000000000594 -541.324613438685 -0.000000000647 -541.324613438920 -0.000000000235 -541.324613438936 -0.000000000015 -541.324613438958 -0.000000000022 -541.324613439 32 0.0000 5.352739761281e+02 -2.847067563374e+03 9.741838082460e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -541.135265083338 -541.210399237399 -0.075134154061 -541.297616707863 -0.087217470464 -541.316346414918 -0.018729707055 -541.319450017087 -0.003103602170 -541.321972271776 -0.002522254689 -541.322828749903 -0.000856478126 -541.323405810304 -0.000577060401 -541.323885539010 -0.000479728707 -541.324234487827 -0.000348948816 -541.324542214553 -0.000307726726 -541.324699726399 -0.000157511846 -541.324813757085 -0.000114030687 -541.324892476145 -0.000078719060 -541.324930623504 -0.000038147358 -541.324946077711 -0.000015454207 -541.324954684756 -0.000008607045 -541.324957343182 -0.000002658426 -541.324961255286 -0.000003912104 -541.324963717368 -0.000002462083 -541.324983639124 -0.000019921756 -541.325013698714 -0.000030059590 -541.325014101922 -0.000000403208 -541.325014105337 -0.000000003415 -541.325014118696 -0.000000013359 -541.325014120195 -0.000000001498 -541.325014121207 -0.000000001013 -541.325014122417 -0.000000001209 -541.325014123707 -0.000000001290 -541.325014125263 -0.000000001557 -541.325014127378 -0.000000002115 -541.325014131333 -0.000000003955 -541.325014142340 -0.000000011007 -541.325014155949 -0.000000013609 -541.325014167835 -0.000000011886 -541.325014169912 -0.000000002077 -541.325014170013 -0.000000000101 -541.325014170019 -0.000000000006 -541.325014170016 0.000000000003 -541.325014170 39 0.0000 5.352484678430e+02 -2.848603007606e+03 9.749635390990e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -541.149357869697 -541.221541282797 -0.072183413100 -541.303272724913 -0.081731442117 -541.320728402350 -0.017455677437 -541.323304314896 -0.002575912546 -541.325181159912 -0.001876845016 -541.325738086065 -0.000556926154 -541.326056370296 -0.000318284230 -541.326252999957 -0.000196629661 -541.326380749833 -0.000127749876 -541.326481683801 -0.000100933968 -541.326530989799 -0.000049305999 -541.326550574897 -0.000019585097 -541.326556447157 -0.000005872260 -541.326557104023 -0.000000656866 -541.326585822672 -0.000028718649 -541.326586274498 -0.000000451826 -541.326586291249 -0.000000016751 -541.326586306259 -0.000000015010 -541.326586313557 -0.000000007298 -541.326586318759 -0.000000005202 -541.326586328227 -0.000000009468 -541.326586340059 -0.000000011832 -541.326586348460 -0.000000008401 -541.326586351823 -0.000000003363 -541.326586352571 -0.000000000748 -541.326586352732 -0.000000000161 -541.326586352773 -0.000000000041 -541.326586352789 -0.000000000016 -541.326586352776 0.000000000012 -541.326586353 30 0.2714 5.352489900112e+02 -2.849841606128e+03 9.755944736979e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.2714 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -541.166726286281 -541.235766385816 -0.069040099535 -541.312378482350 -0.076612096533 -541.328435996333 -0.016057513984 -541.330488978568 -0.002052982235 -541.331739218649 -0.001250240081 -541.332019539172 -0.000280320523 -541.332127587561 -0.000108048389 -541.332160394159 -0.000032806598 -541.332171135157 -0.000010740998 -541.332176500642 -0.000005365485 -541.332179197944 -0.000002697302 -541.332180840945 -0.000001643001 -541.332181487979 -0.000000647033 -541.332192104072 -0.000010616094 -541.332192509197 -0.000000405125 -541.332192521368 -0.000000012171 -541.332192524441 -0.000000003073 -541.332192526012 -0.000000001570 -541.332192526695 -0.000000000683 -541.332192527159 -0.000000000464 -541.332192527404 -0.000000000244 -541.332192527548 -0.000000000144 -541.332192527636 -0.000000000089 -541.332192527642 -0.000000000006 -541.332192527650 -0.000000000007 -541.332192528 26 0.6133 5.352214492490e+02 -2.849467906122e+03 9.754432388057e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.6133 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -541.181911947644 -541.249008867427 -0.067096919784 -541.322843174884 -0.073834307457 -541.338268667357 -0.015425492472 -541.340075828776 -0.001807161419 -541.341078347642 -0.001002518866 -541.341270368576 -0.000192020934 -541.341331713728 -0.000061345151 -541.341346768703 -0.000015054975 -541.341349622981 -0.000002854279 -541.341368464187 -0.000018841206 -541.341369011567 -0.000000547380 -541.341369098458 -0.000000086891 -541.341369142345 -0.000000043886 -541.341369196048 -0.000000053704 -541.341369214950 -0.000000018901 -541.341369219442 -0.000000004492 -541.341369219997 -0.000000000556 -541.341369220084 -0.000000000087 -541.341369220103 -0.000000000019 -541.341369220098 0.000000000005 -541.341369220 21 0.8136 5.351735311527e+02 -2.848895240189e+03 9.751974759112e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.8136 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -541.195680579282 -541.261557474562 -0.065876895280 -541.334253489172 -0.072696014609 -541.349634879324 -0.015381390152 -541.351403166317 -0.001768286993 -541.352454545454 -0.001051379138 -541.352672501751 -0.000217956297 -541.352741867351 -0.000069365600 -541.352765305764 -0.000023438412 -541.352769732345 -0.000004426581 -541.352792686277 -0.000022953932 -541.352793248646 -0.000000562369 -541.352793323627 -0.000000074981 -541.352793361792 -0.000000038165 -541.352793393980 -0.000000032188 -541.352793402461 -0.000000008481 -541.352793404204 -0.000000001743 -541.352793404464 -0.000000000260 -541.352793404527 -0.000000000063 -541.352793404534 -0.000000000007 -541.352793405 20 0.9196 5.351181298139e+02 -2.848424626094e+03 9.750005197534e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.9196 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -541.208650611632 -541.273662871841 -0.065012260208 -541.346057367483 -0.072394495642 -541.361711310434 -0.015653942951 -541.363556824656 -0.001845514222 -541.364762147652 -0.001205322995 -541.365015691826 -0.000253544174 -541.365085716517 -0.000070024691 -541.365107807265 -0.000022090748 -541.365110456798 -0.000002649532 -541.365128544557 -0.000018087760 -541.365129063401 -0.000000518843 -541.365129093832 -0.000000030431 -541.365129111831 -0.000000017999 -541.365129119781 -0.000000007949 -541.365129122276 -0.000000002495 -541.365129123151 -0.000000000875 -541.365129123296 -0.000000000146 -541.365129123346 -0.000000000050 -541.365129123353 -0.000000000007 -541.365129123363 -0.000000000009 -541.365129123 21 0.9747 5.350616237863e+02 -2.848128075344e+03 9.748860638617e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.9747 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -541.221218994979 -541.285489865270 -0.064270870291 -541.357765689913 -0.072275824644 -541.373687105070 -0.015921415157 -541.375682518659 -0.001995413588 -541.376997447409 -0.001314928750 -541.377248634157 -0.000251186749 -541.377312501285 -0.000063867128 -541.377330217063 -0.000017715778 -541.377331934761 -0.000001717698 -541.377340671866 -0.000008737105 -541.377341208994 -0.000000537128 -541.377341241997 -0.000000033004 -541.377341253917 -0.000000011919 -541.377341261739 -0.000000007822 -541.377341264508 -0.000000002769 -541.377341265969 -0.000000001460 -541.377341266189 -0.000000000220 -541.377341266240 -0.000000000052 -541.377341266250 -0.000000000010 -541.377341266 20 1.0043 5.350086301621e+02 -2.848055471517e+03 9.748776985843e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0043 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -541.233686792553 -541.297191616526 -0.063504823973 -541.369009493409 -0.071817876883 -541.385061139069 -0.016051645661 -541.387128272147 -0.002067133078 -541.388454575066 -0.001326302920 -541.388680368200 -0.000225793134 -541.388738093007 -0.000057724807 -541.388753166191 -0.000015073184 -541.388761784944 -0.000008618753 -541.388762471483 -0.000000686539 -541.388762566299 -0.000000094815 -541.388762611443 -0.000000045145 -541.388762642796 -0.000000031353 -541.388762653720 -0.000000010924 -541.388762657234 -0.000000003514 -541.388762657788 -0.000000000554 -541.388762657917 -0.000000000128 -541.388762657927 -0.000000000010 -541.388762657925 0.000000000003 -541.388762658 20 1.0210 5.349625815469e+02 -2.848244613774e+03 9.749932164730e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0210 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -541.246310937061 -541.308892916911 -0.062581979849 -541.379468230357 -0.070575313446 -541.395369925808 -0.015901695451 -541.397418118436 -0.002048192628 -541.398670251934 -0.001252133498 -541.398867983728 -0.000197731794 -541.398920111877 -0.000052128149 -541.398933428850 -0.000013316974 -541.398947336896 -0.000013908046 -541.398948038177 -0.000000701281 -541.398948143776 -0.000000105599 -541.398948192823 -0.000000049047 -541.398948232504 -0.000000039681 -541.398948245699 -0.000000013195 -541.398948249511 -0.000000003813 -541.398948249997 -0.000000000485 -541.398948250113 -0.000000000116 -541.398948250129 -0.000000000016 -541.398948250127 0.000000000002 -541.398948250 20 1.0309 5.349262656668e+02 -2.848741257066e+03 9.752544109863e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0309 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -541.259412268116 -541.320738689799 -0.061326421683 -541.388881314186 -0.068142624387 -541.404323785087 -0.015442470901 -541.406252425437 -0.001928640350 -541.407374278102 -0.001121852665 -541.407547956762 -0.000173678660 -541.407594161701 -0.000046204939 -541.407605546816 -0.000011385115 -541.407617064159 -0.000011517343 -541.407617766153 -0.000000701993 -541.407617876459 -0.000000110307 -541.407617928045 -0.000000051586 -541.407617973224 -0.000000045179 -541.407617987693 -0.000000014469 -541.407617991580 -0.000000003887 -541.407617991990 -0.000000000410 -541.407617992088 -0.000000000098 -541.407617992091 -0.000000000003 -541.407617992098 -0.000000000007 -541.407617992 20 1.0369 5.349031572213e+02 -2.849623811760e+03 9.756987736880e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0369 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -541.273326730937 -541.332834848279 -0.059508117342 -541.397051102493 -0.064216254214 -541.411795580621 -0.014744478127 -541.413478089970 -0.001682509349 -541.414443851152 -0.000965761183 -541.414596220396 -0.000152369244 -541.414635328658 -0.000039108262 -541.414644340052 -0.000009011394 -541.414656091020 -0.000011750968 -541.414656729591 -0.000000638571 -541.414656830605 -0.000000101014 -541.414656879645 -0.000000049039 -541.414656925725 -0.000000046080 -541.414656939875 -0.000000014149 -541.414656942978 -0.000000003103 -541.414656943268 -0.000000000290 -541.414656943337 -0.000000000069 -541.414656943345 -0.000000000009 -541.414656943 19 1.0406 5.348971818769e+02 -2.850985946114e+03 9.763709650721e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0406 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -541.287994432732 -541.344948768735 -0.056954336003 -541.403823338843 -0.058874570107 -541.417688321305 -0.013864982462 -541.419096395697 -0.001408074392 -541.419899923294 -0.000803527597 -541.420031355982 -0.000131432688 -541.420062026035 -0.000030670053 -541.420068481084 -0.000006455050 -541.420079279844 -0.000010798760 -541.420079869977 -0.000000590133 -541.420079954327 -0.000000084350 -541.420079996597 -0.000000042270 -541.420080035148 -0.000000038551 -541.420080046921 -0.000000011773 -541.420080049608 -0.000000002687 -541.420080049862 -0.000000000254 -541.420080049918 -0.000000000056 -541.420080049924 -0.000000000006 -541.420080050 19 1.0426 5.349124569683e+02 -2.852938661034e+03 9.773243238019e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0426 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -541.301838955906 -541.355855136869 -0.054016180963 -541.409091636251 -0.053236499382 -541.422116011946 -0.013024375696 -541.423288846375 -0.001172834428 -541.423947472677 -0.000658626302 -541.424058920137 -0.000111447461 -541.424081240695 -0.000022320557 -541.424085485732 -0.000004245038 -541.424091583900 -0.000006098168 -541.424092131442 -0.000000547542 -541.424092192307 -0.000000060866 -541.424092224346 -0.000000032038 -541.424092249239 -0.000000024894 -541.424092257365 -0.000000008125 -541.424092259634 -0.000000002269 -541.424092259870 -0.000000000236 -541.424092259937 -0.000000000067 -541.424092259939 -0.000000000003 -541.424092260 19 1.0433 5.349520162319e+02 -2.855557423171e+03 9.785954999178e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0433 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -541.311905443385 -541.363670193200 -0.051764749815 -541.412925910524 -0.049255717324 -541.425381557440 -0.012455646916 -541.426401997522 -0.001020440083 -541.426957703918 -0.000555706395 -541.427053460200 -0.000095756283 -541.427069991378 -0.000016531177 -541.427072880699 -0.000002889322 -541.427070159093 0.000002721607 -541.427070678567 -0.000000519474 -541.427070717829 -0.000000039262 -541.427070740377 -0.000000022548 -541.427070752872 -0.000000012495 -541.427070757403 -0.000000004531 -541.427070759001 -0.000000001598 -541.427070759207 -0.000000000206 -541.427070759260 -0.000000000053 -541.427070759275 -0.000000000016 -541.427070759 19 1.0431 5.350115332823e+02 -2.858699751223e+03 9.801172683109e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0431 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -541.317738393651 -541.368348196865 -0.050609803214 -541.415332152305 -0.046983955440 -541.427843349976 -0.012511197670 -541.428792182190 -0.000948832215 -541.429286738931 -0.000494556741 -541.429371838196 -0.000085099265 -541.429385418378 -0.000013580182 -541.429373059952 0.000012358425 -541.429373710948 -0.000000650995 -541.429373788858 -0.000000077911 -541.429373834023 -0.000000045164 -541.429373858524 -0.000000024501 -541.429373863357 -0.000000004833 -541.429373864765 -0.000000001407 -541.429373865144 -0.000000000380 -541.429373865261 -0.000000000116 -541.429373865296 -0.000000000035 -541.429373865299 -0.000000000003 -541.429373865 19 1.0426 5.350749352641e+02 -2.861952486417e+03 9.816948565502e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0426 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -541.321210131677 -541.371288325069 -0.050078193392 -541.417809126441 -0.046520801372 -541.429821032157 -0.012011905716 -541.430711028045 -0.000889995888 -541.431169001007 -0.000457972962 -541.431246766764 -0.000077765757 -541.431258934430 -0.000012167666 -541.431236106596 0.000022827834 -541.431236731926 -0.000000625330 -541.431236796556 -0.000000064630 -541.431236833720 -0.000000037164 -541.431236851979 -0.000000018259 -541.431236855424 -0.000000003445 -541.431236856417 -0.000000000993 -541.431236856696 -0.000000000279 -541.431236856786 -0.000000000090 -541.431236856814 -0.000000000028 -541.431236856813 0.000000000001 -541.431236857 19 1.0420 5.351326043793e+02 -2.865005205092e+03 9.831795188238e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0420 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -541.323922241972 -541.373611348038 -0.049689106066 -541.419651366823 -0.046040018785 -541.431417240189 -0.011765873366 -541.432269735938 -0.000852495749 -541.432696345761 -0.000426609823 -541.432767643146 -0.000071297385 -541.432778660268 -0.000011017122 -541.432749708800 0.000028951467 -541.432750319742 -0.000000610941 -541.432750377278 -0.000000057536 -541.432750409844 -0.000000032566 -541.432750425135 -0.000000015291 -541.432750427919 -0.000000002784 -541.432750428714 -0.000000000795 -541.432750428937 -0.000000000224 -541.432750429015 -0.000000000078 -541.432750429028 -0.000000000013 -541.432750429032 -0.000000000004 -541.432750429 19 1.0414 5.351722916201e+02 -2.867586160701e+03 9.844437630019e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0414 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -541.325076368194 -541.374675837043 -0.049599468849 -541.420673042853 -0.045997205810 -541.432376284917 -0.011703242064 -541.433215606304 -0.000839321387 -541.433636870889 -0.000421264585 -541.433707630156 -0.000070759267 -541.433718817658 -0.000011187502 -541.433683663903 0.000035153755 -541.433684299593 -0.000000635690 -541.433684364688 -0.000000065095 -541.433684400847 -0.000000036159 -541.433684420115 -0.000000019268 -541.433684423897 -0.000000003782 -541.433684425057 -0.000000001160 -541.433684425385 -0.000000000328 -541.433684425486 -0.000000000101 -541.433684425504 -0.000000000018 -541.433684425503 0.000000000000 -541.433684426 19 1.0417 5.352304671188e+02 -2.870079616733e+03 9.856504771873e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0417 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -541.326426571243 -541.375829992027 -0.049403420784 -541.421510742968 -0.045680750942 -541.433022475323 -0.011511732354 -541.433834355618 -0.000811880295 -541.434218184565 -0.000383828947 -541.434280169044 -0.000061984480 -541.434289657823 -0.000009488779 -541.434243944242 0.000045713582 -541.434244541461 -0.000000597220 -541.434244587761 -0.000000046299 -541.434244611977 -0.000000024216 -541.434244621396 -0.000000009420 -541.434244622830 -0.000000001433 -541.434244623139 -0.000000000309 -541.434244623203 -0.000000000064 -541.434244623224 -0.000000000021 -541.434244623229 -0.000000000005 -541.434244623 18 1.0403 5.352134833052e+02 -2.871147395256e+03 9.861983195118e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0403 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -541.328325716767 -541.377398982851 -0.049073266084 -541.422697335825 -0.045298352974 -541.434079243085 -0.011381907259 -541.434869831501 -0.000790588417 -541.435249489342 -0.000379657841 -541.435311912561 -0.000062423219 -541.435321858363 -0.000009945803 -541.435276232382 0.000045625981 -541.435276822121 -0.000000589739 -541.435276875124 -0.000000053003 -541.435276904323 -0.000000029199 -541.435276917733 -0.000000013410 -541.435276920202 -0.000000002469 -541.435276920885 -0.000000000683 -541.435276921082 -0.000000000197 -541.435276921157 -0.000000000074 -541.435276921165 -0.000000000009 -541.435276921174 -0.000000000009 -541.435276921 19 1.0410 5.352486871854e+02 -2.872395031132e+03 9.868004949856e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0410 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -541.329814958757 -541.378592784969 -0.048777826212 -541.423359556354 -0.044766771385 -541.434803969069 -0.011444412715 -541.435581198469 -0.000777229400 -541.435945183568 -0.000363985099 -541.436004498060 -0.000059314493 -541.436013616550 -0.000009118489 -541.435963313527 0.000050303023 -541.435963887350 -0.000000573823 -541.435963940902 -0.000000053551 -541.435963968834 -0.000000027933 -541.435963982969 -0.000000014135 -541.435963985628 -0.000000002660 -541.435963986415 -0.000000000787 -541.435963986649 -0.000000000234 -541.435963986727 -0.000000000078 -541.435963986739 -0.000000000012 -541.435963986740 -0.000000000001 -541.435963987 19 1.0409 5.352784155883e+02 -2.873853041211e+03 9.875125516543e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0409 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -541.330728157934 -541.379541146092 -0.048812988159 -541.424285172573 -0.044744026480 -541.435675239542 -0.011390066969 -541.436437869358 -0.000762629815 -541.436785913605 -0.000348044247 -541.436841810275 -0.000055896670 -541.436850624089 -0.000008813814 -541.436809167848 0.000041456241 -541.436809726194 -0.000000558345 -541.436809768931 -0.000000042737 -541.436809792620 -0.000000023689 -541.436809800892 -0.000000008272 -541.436809802114 -0.000000001221 -541.436809802351 -0.000000000238 -541.436809802398 -0.000000000046 -541.436809802409 -0.000000000011 -541.436809802409 0.000000000000 -541.436809802 18 1.0404 5.352887926835e+02 -2.874811768300e+03 9.879871146235e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0404 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -541.332997732286 -541.381143160277 -0.048145427991 -541.425073111762 -0.043929951485 -541.436383403606 -0.011310291844 -541.437125941570 -0.000742537964 -541.437465082187 -0.000339140617 -541.437520592926 -0.000055510739 -541.437529458557 -0.000008865632 -541.437497520350 0.000031938208 -541.437498126938 -0.000000606588 -541.437498186780 -0.000000059842 -541.437498217323 -0.000000030543 -541.437498235457 -0.000000018134 -541.437498239188 -0.000000003731 -541.437498240329 -0.000000001142 -541.437498240636 -0.000000000306 -541.437498240727 -0.000000000091 -541.437498240735 -0.000000000008 -541.437498240744 -0.000000000009 -541.437498241 19 1.0408 5.352990440077e+02 -2.875977821524e+03 9.885657153516e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0408 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -541.333258162340 -541.381585525879 -0.048327363540 -541.425628611428 -0.044043085549 -541.436816311394 -0.011187699966 -541.437538488347 -0.000722176953 -541.437861866023 -0.000323377676 -541.437913904208 -0.000052038185 -541.437921985680 -0.000008081472 -541.437891517040 0.000030468640 -541.437892096094 -0.000000579054 -541.437892141860 -0.000000045766 -541.437892166993 -0.000000025133 -541.437892177543 -0.000000010550 -541.437892179440 -0.000000001897 -541.437892179982 -0.000000000542 -541.437892180130 -0.000000000148 -541.437892180177 -0.000000000048 -541.437892180200 -0.000000000023 -541.437892180196 0.000000000004 -541.437892180 19 1.0402 5.353175561871e+02 -2.876608356965e+03 9.888737875575e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0402 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) 0.000 0.000 0.000 0.000 0.000 0.000 132.781 0.139 147.418 0.731 -5.929 117.739 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 C C C C C C C H H H H H H H H H H C C C C H H H H C H H O 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 13 13 13 13 1 1 1 1 13 1 1 17 0.05845 0.04711 0.05379 -0.00638 0.41016 -0.00586 0.00452 0.00034 -0.00030 -0.00040 0.00038 0.00588 0.00026 0.00036 0.00577 0.00121 0.00136 0.07817 -0.11191 -0.12046 0.02693 0.00918 0.00914 -0.00974 -0.00283 0.02872 -0.01485 -0.01211 -0.01480 32.85199 26.48000 30.23523 -3.58450 230.54876 -3.29613 2.54121 0.75309 -0.66143 -0.90302 0.83998 13.13176 0.59114 0.81319 12.89497 2.69880 3.03302 43.94028 -62.90606 -67.71132 15.13647 20.50571 20.42147 -21.76450 -6.31583 16.14403 -33.19627 -27.07257 4.48597 11.72241 9.44872 10.78868 -1.27904 82.26553 -1.17614 0.90677 0.26872 -0.23601 -0.32222 0.29973 4.68574 0.21093 0.29017 4.60125 0.96300 1.08226 15.67899 -22.44645 -24.16108 5.40107 7.31695 7.28689 -7.76612 -2.25365 5.76059 -11.84526 -9.66017 1.60071 10.95825 8.83278 10.08539 -1.19566 76.90279 -1.09947 0.84766 0.25120 -0.22063 -0.30122 0.28019 4.38028 0.19718 0.27125 4.30130 0.90022 1.01171 14.65690 -20.98320 -22.58606 5.04898 6.83997 6.81187 -7.25986 -2.10673 5.38507 -11.07309 -9.03044 1.49636 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 0.039242 -0.000850 0.037813 -0.020506 0.352835 -0.019669 0.027945 -0.005662 -0.003684 -0.005291 -0.005958 -0.010725 -0.006962 -0.007091 -0.010819 0.003301 0.004534 -0.089830 0.312506 0.343083 0.001450 0.029781 0.028415 -0.003392 -0.007716 0.002773 -0.006494 -0.004128 -0.031304 -0.028959 -0.021192 -0.017411 0.021308 -0.463718 0.001009 -0.020722 0.006271 -0.004731 -0.001050 0.006044 0.021033 0.003350 -0.005726 0.016775 -0.001615 -0.006814 -0.115288 0.280953 0.263315 -0.002411 -0.026621 -0.025250 0.001846 0.002638 0.004742 0.003904 -0.000563 -0.003035 -0.010283 0.022042 -0.020402 -0.000802 0.110882 0.018660 -0.007223 -0.000609 0.008415 0.006341 -0.000086 -0.010308 0.003611 0.012816 -0.005956 -0.001686 0.002281 0.205117 -0.593459 -0.606398 0.000962 -0.003159 -0.003165 0.001546 0.005077 -0.007514 0.002590 0.004691 0.034338 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 -0.000256 0.007553 0.021777 0.005227 0.156452 -0.002718 0.001780 -0.009154 -0.001127 0.003716 0.011020 -0.000260 -0.005113 0.003205 -0.000642 -0.011359 0.007572 -0.002805 0.050092 -0.042298 0.001954 0.038740 -0.041500 -0.001662 -0.006026 -0.001744 0.004228 0.005221 0.039766 -0.035396 -0.030354 -0.030878 -0.006610 -0.708223 -0.009149 0.010029 -0.007145 -0.007133 -0.006129 -0.000929 -0.000288 0.003797 0.005011 -0.000802 0.010686 0.013660 -0.013053 0.175623 -0.112572 -0.003120 -0.004841 0.008482 -0.007008 0.001393 0.001013 -0.005578 0.004363 -0.001309 0.011874 -0.008216 -0.014538 -0.023512 -0.131968 0.023959 -0.003440 0.000618 0.000275 -0.004420 0.000976 0.000416 -0.013093 0.009391 0.010749 -0.005845 0.004473 0.079535 -0.217345 -0.277128 0.006387 0.010522 0.010429 -0.003195 0.000171 -0.002447 0.003212 -0.003348 0.008803 -0.2844 0.7162 -0.6373 0.3775 0.6947 0.6122 0.8812 -0.0665 -0.468 -0.0394 -0.0186 0.0581 -5.29 -2.501 7.791 -1.888 -0.892 2.78 -1.765 -0.834 2.599 1 C 13 -0.5393 0.8156 -0.2096 0.6252 0.5545 0.5492 -0.5642 -0.1651 0.809 -0.0241 -0.0208 0.0449 -3.23 -2.793 6.023 -1.153 -0.997 2.149 -1.078 -0.932 2.009 2 C 13 0.2519 0.3989 0.8817 -0.4356 0.8603 -0.2647 0.8642 0.3174 -0.3904 -0.0358 -0.024 0.0598 -4.804 -3.216 8.019 -1.714 -1.147 2.862 -1.602 -1.073 2.675 3 C 13 0.9215 0.0921 0.3773 -0.3635 0.5464 0.7545 0.1366 0.8325 -0.537 -0.0227 -0.0146 0.0373 -3.045 -1.965 5.01 -1.086 -0.701 1.788 -1.016 -0.655 1.671 4 C 13 -0.1094 0.9901 0.0881 0.6445 0.0032 0.7646 0.7568 0.1404 -0.6384 -0.4927 -0.4866 0.9794 -66.122 -65.3 131.422 -23.594 -23.301 46.895 -22.056 -21.782 43.838 5 C 13 0.904 -0.2498 0.3469 0.3969 0.7919 -0.4641 -0.1588 0.5573 0.815 -0.0224 -0.0144 0.0368 -3.01 -1.932 4.942 -1.074 -0.689 1.763 -1.004 -0.644 1.648 6 C 13 -0.0915 0.954 0.2856 -0.2383 -0.2995 0.9239 0.9669 0.0165 0.2547 -0.0219 -0.0087 0.0306 -2.942 -1.167 4.109 -1.05 -0.416 1.466 -0.981 -0.389 1.37 7 C 13 0.8218 0.3661 0.4367 -0.2279 -0.4912 0.8407 -0.5223 0.7904 0.3202 -0.0135 0.001 0.0126 -7.223 0.516 6.707 -2.577 0.184 2.393 -2.409 0.172 2.237 8 H 1 0.8603 0.3349 0.3844 -0.2864 0.9412 -0.1791 -0.4218 0.044 0.9056 -0.0073 -0.0044 0.0118 -3.9 -2.369 6.269 -1.392 -0.845 2.237 -1.301 -0.79 2.091 9 H 1 0.9127 -0.2839 0.2939 0.114 0.8677 0.4839 -0.3924 -0.4082 0.8243 -0.0084 -0.003 0.0114 -4.493 -1.615 6.108 -1.603 -0.576 2.179 -1.499 -0.539 2.037 10 H 1 0.8544 -0.5093 0.1028 -0.1031 0.0277 0.9943 0.5093 0.8601 0.0289 -0.0126 0.0 0.0126 -6.743 0.02 6.724 -2.406 0.007 2.399 -2.249 0.007 2.243 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