Gaussian 16 23-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 22 22 (5D, 7F) def2SVP 120.107 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;19;7;9;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.2947,0,-.0528;.5435,-1.1364,.5971;.5435,1.1364,.5971;.5847,0,-1.2347;1.4215,0,1.2208;1.4615,-1.1424,-.6651;.1449,-2.0037,1.1412;1.4615,1.1424,-.6651;.1449,2.0037,1.1412;2.3298,0,-.0349;1.7892,0,2.2525;1.8609,-2.0151,-1.1966;1.8609,2.0151,-1.1966;3.4262,0,-.0161;-2.1478,0,-.0401;-2.1753,0,1.0505;-2.1836,.9442,-.5836;-2.1836,-.9442,-.5836;-4.1338,0,-.0382;-4.4333,.9128,.4894;-4.4363,0,-1.0915;-4.4333,-.9128,.4894; g16 /opt/g16/c02-avx2/g16/l1.exe "/home/foo/scratch/Gau-85768.inp" -scrdir="/home/foo/scratch/" cpu=64-127 mem=512GB #p uwb97xd guess=(mix,always) def2svp irc=(LQA,calcfc,maxpoints=25) 1/10=4,18=10,26=3,38=1,42=25,44=3,45=2,172=1/1,23 2/12=2,17=6,18=5,29=1,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/10=4,18=10,26=3,42=25,44=3,45=2/23(2) 2/29=1/2 99/5=20/99 2/29=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 7/10=1,25=1/1,2,3,16 1/18=10,26=3,42=25,44=3,45=2/23(-8) 2/29=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/5=20,9=1/99 A-TS-cubene-fo_tight_redo_2_irc 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 12 12 12 12 12 12 1 12 1 12 1 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 0 1 0 1 1 1 1 0 1 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /opt/g16/c02-avx2/g16/l101.exe) Maximum points per path 25 Step size 0.100 bohr Integration scheme LQA Initial Hessian CalcFC Hessian evaluation All updating Hessian updating method Bofill 0.10000e-02 0.10000e-05 F 22 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. -10.30244 -10.30242 -10.30112 -10.29172 -10.28786 -1.07076 -0.83795 -0.83697 -0.82159 -0.79527 -0.71833 -0.65306 -0.64776 -0.61495 -0.59678 -0.54336 -0.54137 -0.53438 -0.52570 -0.51156 -0.51130 -0.45680 -0.45679 -0.44740 -0.42572 -0.36941 -0.36151 -0.35585 -0.35188 -0.34072 -0.25437 0.01953 0.12318 0.13884 0.15073 0.15135 0.16106 0.19543 0.20277 0.20842 0.21457 0.21569 0.22177 0.22468 0.22946 0.23346 0.23467 0.26502 0.26876 0.27067 0.28452 0.37189 0.38097 0.38388 0.42406 0.42916 0.45310 0.48735 0.48989 0.51789 0.51989 0.53138 0.55090 0.55956 0.56265 0.57135 0.58258 0.59219 0.63015 0.63709 0.64958 0.67764 0.68267 0.69407 0.70596 0.71483 0.72041 0.73080 0.73907 0.75217 0.75325 0.76507 0.77240 0.77538 0.78069 0.78531 0.78695 0.78857 0.79549 0.82117 0.83288 0.85133 0.86444 0.86856 0.89207 0.91403 1.00425 1.01477 1.04946 1.10444 1.11899 1.12259 1.14067 1.16261 1.18131 1.18724 1.23879 1.30870 1.31216 1.46896 1.52761 1.54317 1.55702 1.55782 1.59994 1.60486 1.62016 1.63098 1.64017 1.64487 1.67697 1.71841 1.72312 1.74591 1.75481 1.76618 1.77717 1.79938 1.80500 1.82258 1.83205 1.85135 1.85310 1.85435 1.87115 1.88595 1.89417 1.93430 1.93818 1.97087 2.01774 2.02785 2.03022 2.07277 2.09406 2.09740 2.10440 2.10846 2.11054 2.14860 2.15187 2.16493 2.20091 2.23392 2.26400 2.27454 2.27720 2.28504 2.30124 2.32069 2.32257 2.32914 2.33250 2.34364 2.35014 2.39008 2.42594 2.53481 2.54213 2.54438 2.55729 2.56443 2.61899 2.62970 2.64245 2.68467 2.72867 2.74397 2.79996 2.85767 2.90554 2.91121 2.94035 2.95066 2.98588 2.98984 2.99794 3.01922 3.02473 3.04089 3.04836 3.08046 3.10200 3.21021 3.58571 -10.31526 -10.30918 -10.30771 -10.30686 -10.30422 -10.30421 -10.30215 -10.30213 -10.29645 -10.28255 -1.06741 -0.84166 -0.83515 -0.81464 -0.80270 -0.73204 -0.65156 -0.64605 -0.61180 -0.59402 -0.54308 -0.54141 -0.53214 -0.52465 -0.51452 -0.51424 -0.46497 -0.46353 -0.46330 -0.39741 -0.36848 -0.35987 -0.35573 -0.35158 -0.34726 -0.23451 0.01520 0.12311 0.14039 0.15134 0.15230 0.16033 0.19583 0.20279 0.20759 0.21375 0.21570 0.22136 0.22436 0.22648 0.22934 0.23336 0.25880 0.26420 0.27246 0.28635 0.37442 0.38104 0.38461 0.43023 0.43366 0.45148 0.48706 0.48867 0.51843 0.51917 0.53276 0.55165 0.55558 0.56271 0.56333 0.58691 0.60018 0.63295 0.63881 0.65110 0.68129 0.68393 0.69303 0.70640 0.71518 0.72019 0.73236 0.73798 0.75258 0.75551 0.75811 0.77022 0.77444 0.77495 0.78375 0.78425 0.78687 0.79406 0.82001 0.83319 0.84932 0.86424 0.87230 0.89415 0.90457 1.00392 1.01521 1.04369 1.10961 1.11993 1.12225 1.14348 1.16361 1.18347 1.19086 1.24186 1.29512 1.29920 1.47911 1.52817 1.54444 1.55255 1.55298 1.60061 1.60573 1.62108 1.63230 1.64092 1.64578 1.67798 1.72046 1.72326 1.74376 1.75756 1.76609 1.77890 1.79985 1.80370 1.82232 1.83049 1.85023 1.85184 1.85316 1.87184 1.88718 1.89442 1.93518 1.94237 1.96333 2.01812 2.02935 2.02991 2.06851 2.08048 2.08193 2.10285 2.10754 2.11063 2.15294 2.15894 2.16510 2.20678 2.23861 2.26633 2.27527 2.28350 2.28777 2.30377 2.32236 2.32337 2.32987 2.33183 2.34547 2.35258 2.38678 2.42658 2.52869 2.52963 2.53842 2.55887 2.56881 2.62162 2.63101 2.64348 2.68770 2.73058 2.74597 2.80082 2.84625 2.90900 2.91030 2.94218 2.95225 2.98374 2.98751 2.99226 3.01693 3.02116 3.03834 3.04992 3.08013 3.10285 3.21139 3.58717 0.2080 -0.0000 1.4511 1.4659 -60.0281 -58.9805 -62.6577 0.0000 0.4975 0.0000 0.5273 1.5749 -2.1023 0.0000 0.4975 0.0000 19.0129 -0.0000 11.7047 -1.7673 -0.0000 -0.2852 -2.1998 0.0000 -0.3378 -0.0000 -1649.0491 -301.1975 -282.3463 0.0000 1.3230 0.0000 -0.0000 9.7971 -0.0000 -305.5106 -298.1119 -93.3608 0.0000 -5.9081 -0.0000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;19;7;9;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.3887,0,-.0239;.5154,-1.1112,.6086;.5154,1.1112,.6086;.5596,0,-1.2413;1.4054,0,1.2442;1.4407,-1.12,-.6522;.1361,-2.0027,1.1251;1.4407,1.12,-.6522;.1361,2.0027,1.1251;2.3262,0,-.0138;1.7655,0,2.2789;1.8184,-2.0141,-1.1625;1.8184,2.0141,-1.1625;3.4236,0,.0039;-1.881,0,-.0233;-2.2806,0,1.0084;-2.269,.8898,-.5377;-2.269,-.8898,-.5377;-4.8938,0,-.0273;-4.8908,.9424,.5165;-4.8807,0,-1.1181;-4.8908,-.9424,.5165; 0.000000 1.566019 0.000000 1.566019 2.222476 0.000000 1.543156 2.158457 2.158457 0.000000 2.197091 1.559164 1.559164 2.625477 0.000000 2.235203 1.563933 2.724772 1.542054 2.202718 0.000000 2.367796 1.097853 3.179177 3.128864 2.374055 2.374802 0.000000 2.235203 2.724772 1.563933 1.542054 2.202718 2.240067 3.822569 0.000000 2.367796 3.179177 1.097853 3.128864 2.374055 3.822569 4.005392 2.374802 0.000000 2.715002 2.213920 2.213920 2.151206 1.559023 1.563996 3.178762 1.563996 3.178762 0.000000 3.153418 2.363820 2.363820 3.721038 1.095580 3.154552 2.827934 3.154552 2.827934 2.360298 0.000000 3.197536 2.376906 3.821279 2.376397 3.165317 1.096524 2.839552 3.197768 4.919088 2.373577 3.987796 0.000000 3.197536 3.821279 2.376906 2.376397 3.165317 3.197768 4.919088 1.096524 2.839552 2.373577 3.987796 4.028163 0.000000 3.812447 3.171472 3.171472 3.122972 2.368853 2.369948 4.009420 2.369948 4.009420 1.097505 2.815120 2.827307 2.827307 0.000000 1.492240 2.716014 2.716013 2.727644 3.522351 3.561428 3.065637 3.561428 3.065637 4.207234 4.312448 4.363444 4.363444 5.304655 0.000000 2.155219 3.035208 3.035208 3.623267 3.693601 4.226174 3.140876 4.226174 3.140876 4.718929 4.240975 5.056800 5.056800 5.792016 1.106367 0.000000 2.142679 3.615388 3.019246 3.047591 4.179508 4.220744 4.112896 3.718628 3.128546 4.709821 5.000255 5.052688 4.284976 5.787121 1.098614 1.783890 0.000000 2.142679 3.019246 3.615388 3.047591 4.179508 3.718628 3.128547 4.220745 4.112897 4.709821 5.000255 4.284976 5.052688 5.787121 1.098614 1.783890 1.779630 0.000000 4.505059 5.558650 5.558650 5.586895 6.426270 6.463067 5.535228 6.463067 5.535228 7.220054 7.047376 7.099195 7.099195 8.317462 3.012821 2.810916 2.818131 2.818130 0.000000 4.631243 5.783809 5.409573 5.803842 6.407775 6.760721 5.857764 6.440903 5.173391 7.297571 6.949859 7.521474 6.998587 8.383294 3.199734 2.818293 2.826271 3.367801 1.088072 0.000000 4.623326 5.773599 5.773598 5.441742 6.715363 6.436812 5.849029 6.436812 5.849029 7.291084 7.464077 6.995483 6.995483 8.379789 3.193288 3.358903 2.819538 2.819538 1.090819 1.886817 0.000000 4.631242 5.409572 5.783808 5.803841 6.407774 6.440902 5.173390 6.760720 5.857763 7.297570 6.949858 6.998586 7.521473 8.383292 3.199733 2.818292 3.367800 2.826270 1.088072 1.884817 1.886817 0.000000 3.3806064 0.7658983 0.7552673 Grimme-D2 -0.0132472848 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= 210 210 210 210 210 MxSgAt= 22 MxSgA2= 22. 0 forward 120.107 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;19;7;9;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.2947,0,-.0528;.5435,-1.1364,.5971;.5435,1.1364,.5971;.5847,0,-1.2347;1.4215,0,1.2208;1.4615,-1.1424,-.6651;.1449,-2.0037,1.1412;1.4615,1.1424,-.6651;.1449,2.0037,1.1412;2.3298,0,-.0349;1.7892,0,2.2525;1.8609,-2.0151,-1.1966;1.8609,2.0151,-1.1966;3.4262,0,-.0161;-2.1478,0,-.0401;-2.1753,0,1.0505;-2.1836,.9442,-.5836;-2.1836,-.9442,-.5836;-4.1338,0,-.0382;-4.4333,.9128,.4894;-4.4363,0,-1.0915;-4.4333,-.9128,.4894; 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;19;7;9;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.2947,0,-.0528;.5435,-1.1364,.5971;.5435,1.1364,.5971;.5847,0,-1.2347;1.4215,0,1.2207;1.4615,-1.1424,-.6651;.1449,-2.0037,1.1412;1.4615,1.1424,-.6651;.1449,2.0037,1.1412;2.3298,0,-.0349;1.7892,0,2.2525;1.8609,-2.0151,-1.1966;1.8609,2.0151,-1.1966;3.4262,0,-.0161;-2.1478,0,-.0401;-2.1753,0,1.0505;-2.1836,.9441,-.5836;-2.1836,-.9441,-.5836;-4.1338,0,-.0382;-4.4333,.9128,.4894;-4.4363,0,-1.0915;-4.4333,-.9128,.4894; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0132368523 1 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;19;7;9;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.3592,0,-.0413;.4641,-1.1385,.6113;.4641,1.1385,.6113;.504,0,-1.2182;1.3413,0,1.2342;1.3814,-1.1438,-.6504;.0639,-2.0035,1.1581;1.3814,1.1438,-.6504;.0639,2.0035,1.1581;2.249,0,-.0208;1.7075,0,2.2663;1.7819,-2.0151,-1.1837;1.7819,2.0151,-1.1837;3.3452,0,-.0022;-2.2581,0,-.0256;-2.2339,0,1.0657;-2.2418,.945,-.5696;-2.2418,-.945,-.5696;-4.2005,0,-.0239;-4.5145,.9103,.5022;-4.5171,0,-1.0743;-4.5145,-.9103,.5022; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0132235890 2 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;19;7;9;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.3432,0,-.0444;.4644,-1.1408,.6112;.4644,1.1408,.6112;.5027,0,-1.2157;1.3408,0,1.2334;1.3809,-1.1453,-.6498;.0629,-2.0033,1.1611;1.3809,1.1453,-.6498;.0629,2.0033,1.1611;2.2478,0,-.021;1.705,0,2.2659;1.7824,-2.0152,-1.185;1.7824,2.0152,-1.185;3.3437,0,-.0025;-2.2883,0,-.0253;-2.2128,0,1.0643;-2.2201,.9435,-.5687;-2.2201,-.9435,-.5687;-4.1878,0,-.0239;-4.5155,.9077,.5006;-4.5177,0,-1.0713;-4.5155,-.9077,.5006; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0132068777 3 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;19;7;9;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.3262,0,-.0481;.4647,-1.1434,.6112;.4647,1.1434,.6112;.5011,0,-1.2128;1.3402,0,1.2323;1.3803,-1.1469,-.6491;.062,-2.0031,1.1646;1.3803,1.1469,-.6491;.062,2.0031,1.1646;2.2466,0,-.0212;1.702,0,2.2654;1.7828,-2.0153,-1.1866;1.7828,2.0153,-1.1866;3.3422,0,-.0027;-2.318,0,-.025;-2.1932,0,1.0602;-2.1998,.9394,-.5663;-2.1998,-.9394,-.5663;-4.1756,0,-.0238;-4.5155,.905,.499;-4.5172,0,-1.0683;-4.5155,-.905,.499; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0131878354 4 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;19;7;9;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.3084,0,-.0522;.465,-1.1466,.6112;.465,1.1466,.6112;.4993,0,-1.2095;1.3394,0,1.231;1.3797,-1.1487,-.6483;.061,-2.0028,1.1685;1.3797,1.1487,-.6483;.061,2.0028,1.1685;2.2451,0,-.0215;1.6985,0,2.2648;1.783,-2.0154,-1.1884;1.783,2.0154,-1.1884;3.3404,0,-.0029;-2.3474,0,-.0246;-2.1762,0,1.0547;-2.1824,.934,-.5633;-2.1824,-.934,-.5633;-4.1635,0,-.0237;-4.5146,.9024,.4975;-4.5157,0,-1.0653;-4.5146,-.9024,.4975; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0131640107 5 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;19;7;9;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.2922,0,-.0546;.4655,-1.1496,.6115;.4655,1.1496,.6115;.4993,0,-1.208;1.3387,0,1.23;1.3793,-1.1505,-.6478;.0596,-2.0025,1.1715;1.3793,1.1505,-.6478;.0596,2.0025,1.1715;2.2438,0,-.0218;1.6959,0,2.2643;1.7833,-2.0155,-1.1899;1.7833,2.0155,-1.1899;3.3388,0,-.003;-2.3782,0,-.0242;-2.1625,0,1.0483;-2.1688,.9279,-.5601;-2.1688,-.9279,-.5601;-4.1505,0,-.0236;-4.5127,.8998,.496;-4.5129,0,-1.0623;-4.5127,-.8998,.496; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0131357187 6 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;19;7;9;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.2773,0,-.0557;.4661,-1.1525,.612;.4661,1.1525,.612;.5004,0,-1.2078;1.3382,0,1.2291;1.3793,-1.1524,-.6475;.0579,-2.0023,1.1742;1.3793,1.1524,-.6475;.0579,2.0023,1.1742;2.2425,0,-.0223;1.694,0,2.2638;1.7838,-2.0158,-1.1914;1.7838,2.0158,-1.1914;3.3374,0,-.0029;-2.4099,0,-.0239;-2.1526,0,1.0406;-2.1593,.9209,-.5564;-2.1593,-.9209,-.5564;-4.137,0,-.0234;-4.5097,.8971,.4944;-4.509,0,-1.0592;-4.5097,-.8971,.4944; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0131039250 7 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;19;7;9;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.2633,0,-.0562;.4671,-1.1555,.6127;.4671,1.1555,.6127;.5025,0,-1.2085;1.3378,0,1.2284;1.3794,-1.1543,-.6474;.0559,-2.0022,1.1766;1.3794,1.1543,-.6474;.0559,2.0022,1.1766;2.2413,0,-.0227;1.6928,0,2.2633;1.7846,-2.0163,-1.1929;1.7846,2.0163,-1.1929;3.336,0,-.0028;-2.442,0,-.0236;-2.1477,0,1.0324;-2.155,.9133,-.5525;-2.155,-.9133,-.5525;-4.1233,0,-.0232;-4.5058,.8945,.4929;-4.504,0,-1.0562;-4.5058,-.8945,.4929; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0130693175 8 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;19;7;9;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.2499,0,-.0561;.4683,-1.1586,.6135;.4683,1.1586,.6135;.5054,0,-1.2099;1.3375,0,1.2279;1.3799,-1.1564,-.6473;.0537,-2.0022,1.1789;1.3799,1.1564,-.6473;.0537,2.0022,1.1789;2.2401,0,-.0233;1.6921,0,2.2629;1.7857,-2.017,-1.1943;1.7857,2.017,-1.1943;3.3347,0,-.0025;-2.4744,0,-.0233;-2.1482,0,1.0241;-2.156,.9057,-.5488;-2.156,-.9057,-.5488;-4.11,0,-.0229;-4.501,.8921,.4915;-4.4982,0,-1.0534;-4.501,-.8921,.4915; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0130314432 9 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;19;7;9;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.2369,0,-.0557;.4701,-1.1618,.6144;.4701,1.1618,.6144;.5093,0,-1.2118;1.3376,0,1.2275;1.3808,-1.1588,-.6473;.0514,-2.0023,1.181;1.3808,1.1588,-.6473;.0514,2.0023,1.181;2.2391,0,-.0239;1.6923,0,2.2624;1.7873,-2.0181,-1.1957;1.7873,2.0181,-1.1957;3.3336,0,-.0021;-2.5071,0,-.0229;-2.1547,0,1.0165;-2.1628,.8987,-.5453;-2.1628,-.8987,-.5453;-4.0981,0,-.0225;-4.496,.89,.4903;-4.4921,0,-1.0509;-4.496,-.89,.4903; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0129880777 10 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;19;7;9;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.2238,0,-.0551;.4727,-1.1654,.6154;.4727,1.1654,.6154;.5146,0,-1.2143;1.3383,0,1.2273;1.3825,-1.1617,-.6474;.049,-2.0024,1.183;1.3825,1.1617,-.6474;.049,2.0024,1.183;2.2382,0,-.0246;1.6938,0,2.2618;1.7899,-2.0196,-1.197;1.7899,2.0196,-1.197;3.3326,0,-.0015;-2.5399,0,-.0226;-2.168,0,1.0102;-2.1763,.8929,-.5426;-2.1763,-.8929,-.5426;-4.0897,0,-.0221;-4.492,.8885,.4895;-4.4872,0,-1.049;-4.492,-.8885,.4895; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0129342998 11 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;19;7;9;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.2106,0,-.0548;.4767,-1.1693,.6165;.4767,1.1693,.6165;.522,0,-1.217;1.34,0,1.2272;1.3857,-1.1652,-.6474;.0474,-2.0027,1.1847;1.3857,1.1652,-.6474;.0474,2.0027,1.1847;2.2381,0,-.0253;1.6976,0,2.261;1.7943,-2.0218,-1.1981;1.7943,2.0218,-1.1981;3.3324,0,-.0005;-2.5715,0,-.0223;-2.1878,0,1.0064;-2.1966,.8891,-.5408;-2.1966,-.8891,-.5408;-4.0902,0,-.0214;-4.4935,.888,.4896;-4.488,0,-1.0479;-4.4935,-.888,.4896; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0128696713 12 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;19;7;9;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.1991,0,-.0552;.4822,-1.1725,.6173;.4822,1.1725,.6173;.5313,0,-1.2191;1.3434,0,1.2272;1.3909,-1.1686,-.6474;.0481,-2.0031,1.1858;1.3909,1.1686,-.6474;.0481,2.0031,1.1858;2.2398,0,-.026;1.7037,0,2.2601;1.8009,-2.0242,-1.1987;1.8009,2.0242,-1.1987;3.334,0,.0008;-2.5978,0,-.022;-2.2077,0,1.0052;-2.2173,.8879,-.5403;-2.2173,-.8879,-.5403;-4.1045,0,-.0206;-4.5068,.8883,.4904;-4.501,0,-1.0474;-4.5068,-.8883,.4904; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0127984653 13 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;19;7;9;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.1914,0,-.0561;.4881,-1.1742,.6174;.4881,1.1742,.6174;.5407,0,-1.2199;1.3478,0,1.227;1.3973,-1.171,-.6472;.0512,-2.0031,1.1864;1.3973,1.171,-.6472;.0512,2.0031,1.1864;2.2436,0,-.0262;1.7095,0,2.2593;1.8081,-2.0259,-1.199;1.8081,2.0259,-1.199;3.3377,0,.002;-2.6201,0,-.0217;-2.2262,0,1.0042;-2.2359,.8869,-.5399;-2.2359,-.8869,-.5399;-4.1249,0,-.0197;-4.5273,.8883,.4914;-4.5219,0,-1.0464;-4.5273,-.8883,.4914; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0127248161 14 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;19;7;9;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.1856,0,-.0574;.4941,-1.1751,.6169;.4941,1.1751,.6169;.5495,0,-1.2195;1.3527,0,1.2267;1.4041,-1.1724,-.6469;.0562,-2.0033,1.1859;1.4041,1.1724,-.6469;.0562,2.0033,1.1859;2.2488,0,-.026;1.715,0,2.2588;1.8159,-2.0268,-1.1987;1.8159,2.0268,-1.1987;3.3427,0,.003;-2.6416,0,-.0214;-2.2454,0,1.0033;-2.2557,.886,-.5392;-2.2557,-.886,-.5392;-4.1463,0,-.0188;-4.5482,.8881,.4924;-4.5437,0,-1.0451;-4.5482,-.8881,.4924; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0126508200 15 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;19;7;9;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.1811,0,-.0586;.5,-1.1756,.6162;.5,1.1756,.6162;.5579,0,-1.2188;1.3578,0,1.2262;1.4112,-1.1733,-.6467;.0621,-2.0036,1.1854;1.4112,1.1733,-.6467;.0621,2.0036,1.1854;2.2546,0,-.0256;1.72,0,2.2583;1.8243,-2.0272,-1.1984;1.8243,2.0272,-1.1984;3.3484,0,.004;-2.6631,0,-.0211;-2.2625,0,1.0023;-2.2715,.8852,-.5387;-2.2715,-.8852,-.5387;-4.1681,0,-.0179;-4.5705,.8879,.4934;-4.5666,0,-1.0437;-4.5705,-.8879,.4934; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0125737819 16 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;19;7;9;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.1779,0,-.0603;.506,-1.1758,.6151;.506,1.1758,.6151;.5659,0,-1.2173;1.363,0,1.2258;1.4184,-1.1739,-.6464;.0687,-2.0046,1.1834;1.4184,1.1739,-.6464;.0687,2.0046,1.1834;2.2609,0,-.0248;1.7252,0,2.258;1.8325,-2.0273,-1.1977;1.8325,2.0273,-1.1977;3.3548,0,.0051;-2.682,0,-.0209;-2.2866,0,1.0033;-2.2991,.8854,-.5377;-2.2991,-.8854,-.5377;-4.1898,0,-.0171;-4.5917,.8882,.4947;-4.5895,0,-1.043;-4.5917,-.8882,.4947; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0125032981 17 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;19;7;9;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.174,0,-.0607;.5115,-1.1761,.6143;.5115,1.1761,.6143;.5738,0,-1.2167;1.3678,0,1.2251;1.4255,-1.1743,-.6464;.0759,-2.0049,1.1843;1.4255,1.1743,-.6464;.0759,2.0049,1.1843;2.267,0,-.0241;1.7284,0,2.2577;1.8419,-2.0267,-1.1982;1.8419,2.0267,-1.1982;3.3608,0,.0066;-2.7055,0,-.0206;-2.2968,0,1.0009;-2.3002,.8842,-.5382;-2.3002,-.8842,-.5382;-4.2109,0,-.016;-4.6153,.887,.4953;-4.6128,0,-1.0405;-4.6152,-.887,.4953; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0124224320 18 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;19;7;9;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.1711,0,-.0629;.5173,-1.1762,.6131;.5173,1.1762,.6131;.5806,0,-1.2145;1.3726,0,1.2248;1.4323,-1.1745,-.6462;.0839,-2.0064,1.1819;1.4323,1.1745,-.6462;.0839,2.0064,1.1819;2.2729,0,-.0232;1.7341,0,2.2573;1.852,-2.0257,-1.1969;1.852,2.0257,-1.1969;3.3673,0,.008;-2.7188,0,-.0204;-2.3292,0,1.0039;-2.342,.8843,-.5358;-2.342,-.8843,-.5358;-4.231,0,-.0157;-4.6398,.8867,.4964;-4.6402,0,-1.0393;-4.6398,-.8867,.4964; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0123669333 19 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;19;7;9;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.1686,0,-.0632;.5228,-1.1762,.612;.5228,1.1762,.612;.5882,0,-1.214;1.3776,0,1.2243;1.4395,-1.1745,-.646;.089,-2.007,1.1802;1.4395,1.1745,-.646;.089,2.007,1.1802;2.2795,0,-.0224;1.7368,0,2.2575;1.8571,-2.0263,-1.1971;1.8571,2.0263,-1.1971;3.3732,0,.0096;-2.7431,0,-.0198;-2.3352,0,1.0039;-2.3458,.8853,-.5363;-2.3458,-.8853,-.5363;-4.2524,0,-.0148;-4.6495,.8878,.4977;-4.6502,0,-1.0396;-4.6495,-.8878,.4977; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0122790493 20 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;19;7;9;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.1646,0,-.0646;.5287,-1.1767,.6109;.5287,1.1767,.6109;.5955,0,-1.2119;1.3823,0,1.2236;1.4464,-1.175,-.6461;.0965,-2.0078,1.1796;1.4464,1.175,-.6461;.0965,2.0078,1.1796;2.2856,0,-.0215;1.7403,0,2.2573;1.8672,-2.0253,-1.1976;1.8672,2.0253,-1.1976;3.3797,0,.0112;-2.7617,0,-.0198;-2.3633,0,1.0002;-2.3652,.8831,-.5366;-2.3652,-.8831,-.5366;-4.2711,0,-.0135;-4.6849,.8866,.4983;-4.6839,0,-1.0367;-4.6849,-.8866,.4983; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0122236538 21 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;19;7;9;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.1615,0,-.066;.5342,-1.1768,.6098;.5342,1.1768,.6098;.6034,0,-1.2111;1.3871,0,1.2233;1.4537,-1.1751,-.646;.1017,-2.0078,1.179;1.4537,1.1751,-.646;.1017,2.0078,1.179;2.292,0,-.0205;1.7433,0,2.2575;1.8743,-2.025,-1.1977;1.8743,2.025,-1.1977;3.3856,0,.0127;-2.7814,0,-.0191;-2.3669,0,1.0039;-2.3874,.8833,-.534;-2.3874,-.8833,-.534;-4.2955,0,-.0132;-4.6935,.8874,.4997;-4.6964,0,-1.0372;-4.6935,-.8874,.4997; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0121429119 22 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;19;7;9;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.159,0,-.0658;.5402,-1.1765,.6084;.5402,1.1765,.6084;.6104,0,-1.2098;1.3923,0,1.2229;1.4608,-1.1749,-.6459;.1095,-2.0095,1.1748;1.4608,1.1749,-.6459;.1095,2.0095,1.1748;2.2989,0,-.0197;1.7483,0,2.2573;1.8819,-2.025,-1.1965;1.8819,2.025,-1.1965;3.3928,0,.0147;-2.8027,0,-.0191;-2.4097,0,.9996;-2.4062,.8856,-.5386;-2.4062,-.8856,-.5386;-4.313,0,-.0115;-4.7172,.8878,.5013;-4.7192,0,-1.0356;-4.7172,-.8878,.5013; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0120772003 23 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;19;7;9;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.1532,0,-.0689;.5456,-1.1773,.6077;.5456,1.1773,.6077;.6177,0,-1.2082;1.3967,0,1.2226;1.4675,-1.1755,-.6457;.1146,-2.0096,1.1761;1.4675,1.1755,-.6457;.1146,2.0096,1.1761;2.3044,0,-.0186;1.7505,0,2.2575;1.8902,-2.0244,-1.1975;1.8902,2.0244,-1.1975;3.398,0,.0161;-2.8222,0,-.0194;-2.4011,0,1.0036;-2.4287,.8832,-.5341;-2.4287,-.8832,-.5341;-4.3341,0,-.0108;-4.7428,.8861,.5016;-4.7445,0,-1.0332;-4.7428,-.8861,.5016; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0120145365 24 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;19;7;9;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.1503,0,-.0681;.5513,-1.1772,.6066;.5513,1.1772,.6066;.6254,0,-1.2083;1.4016,0,1.2222;1.4747,-1.1757,-.6458;.1201,-2.0092,1.1754;1.4747,1.1757,-.6458;.1201,2.0092,1.1754;2.3107,0,-.0178;1.7541,0,2.2577;1.8986,-2.0237,-1.1979;1.8986,2.0237,-1.1979;3.4043,0,.0179;-2.8403,0,-.0187;-2.4371,0,.9994;-2.4429,.8841,-.5375;-2.4429,-.8841,-.5375;-4.3576,0,-.0096;-4.7556,.8873,.5036;-4.7615,0,-1.0327;-4.7556,-.8873,.5036; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0119390995 25 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;19;7;9;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.1475,0,-.0705;.557,-1.1769,.6054;.557,1.1769,.6054;.6325,0,-1.2065;1.4068,0,1.222;1.4819,-1.1753,-.6455;.128,-2.0109,1.1714;1.4819,1.1753,-.6455;.128,2.0109,1.1714;2.3179,0,-.0167;1.7582,0,2.2579;1.9045,-2.0242,-1.1962;1.9045,2.0242,-1.1962;3.4116,0,.0201;-2.864,0,-.0192;-2.4497,0,1.0018;-2.4656,.8839,-.5356;-2.4656,-.8839,-.5356;-4.3744,0,-.0086;-4.7801,.887,.5052;-4.7865,0,-1.0308;-4.7801,-.887,.5052; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0132559347 1 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;19;7;9;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.3897,0,-.0359;.4634,-1.1343,.6114;.4634,1.1343,.6114;.5058,0,-1.2226;1.3422,0,1.2357;1.3822,-1.141,-.6513;.0663,-2.0039,1.1527;1.3822,1.141,-.6513;.0663,2.0039,1.1527;2.2511,0,-.0204;1.7114,0,2.2671;1.7804,-2.015,-1.1811;1.7804,2.015,-1.1811;3.3478,0,-.0014;-2.1971,0,-.0262;-2.2761,0,1.0637;-2.2849,.9433,-.5691;-2.2849,-.9433,-.5691;-4.2266,0,-.024;-4.5117,.9154,.5051;-4.515,0,-1.0803;-4.5117,-.9154,.5051; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0132624096 2 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;19;7;9;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.4043,0,-.0336;.4628,-1.1323,.6114;.4628,1.1323,.6114;.5064,0,-1.2246;1.3425,0,1.2364;1.3825,-1.1396,-.6517;.0677,-2.0041,1.1503;1.3825,1.1396,-.6517;.0677,2.0041,1.1503;2.2522,0,-.0202;1.713,0,2.2674;1.7795,-2.015,-1.1799;1.7795,2.015,-1.1799;3.3491,0,-.0009;-2.1662,0,-.0264;-2.296,0,1.0602;-2.3049,.9403,-.5677;-2.3049,-.9403,-.5677;-4.2401,0,-.024;-4.5102,.918,.5066;-4.5137,0,-1.0833;-4.5102,-.918,.5066; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0132682368 3 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;19;7;9;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.4181,0,-.0316;.4621,-1.1303,.6113;.4621,1.1303,.6113;.5066,0,-1.2262;1.3428,0,1.2369;1.3827,-1.138,-.652;.0696,-2.0045,1.1481;1.3827,1.138,-.652;.0696,2.0045,1.1481;2.2534,0,-.02;1.714,0,2.2677;1.7781,-2.015,-1.1787;1.7781,2.015,-1.1787;3.3503,0,-.0003;-2.1349,0,-.0266;-2.313,0,1.054;-2.3215,.9347,-.5647;-2.3215,-.9347,-.5647;-4.2545,0,-.0241;-4.5088,.9206,.5081;-4.5126,0,-1.0864;-4.5088,-.9206,.5081; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0132761424 4 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;19;7;9;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.4309,0,-.0299;.4611,-1.1281,.6111;.4611,1.1281,.6111;.5063,0,-1.2277;1.343,0,1.2374;1.3828,-1.1363,-.6522;.0717,-2.0049,1.146;1.3828,1.1363,-.6522;.0717,2.0049,1.146;2.2546,0,-.0197;1.7145,0,2.2681;1.7764,-2.0149,-1.1774;1.7764,2.0149,-1.1774;3.3516,0,.0004;-2.1033,0,-.0267;-2.326,0,1.0462;-2.3339,.9278,-.5611;-2.3339,-.9278,-.5611;-4.2699,0,-.0241;-4.5078,.9232,.5096;-4.5118,0,-1.0895;-4.5078,-.9232,.5096; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0132881419 5 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;19;7;9;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.4425,0,-.0284;.4598,-1.1259,.6109;.4598,1.1259,.6109;.5056,0,-1.229;1.3431,0,1.2378;1.3827,-1.1344,-.6523;.074,-2.0054,1.1439;1.3827,1.1344,-.6523;.074,2.0054,1.1439;2.2559,0,-.0194;1.7145,0,2.2685;1.7741,-2.0149,-1.1761;1.7741,2.0149,-1.1761;3.353,0,.0011;-2.0715,0,-.0267;-2.3345,0,1.0377;-2.3413,.9203,-.5571;-2.3413,-.9203,-.5571;-4.2864,0,-.0241;-4.5072,.9259,.5112;-4.5115,0,-1.0926;-4.5072,-.9259,.5112; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0133057351 6 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;19;7;9;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.4519,0,-.0271;.4583,-1.1234,.6106;.4583,1.1234,.6106;.5045,0,-1.2303;1.3431,0,1.2381;1.3824,-1.1323,-.6524;.0763,-2.0058,1.1418;1.3824,1.1323,-.6524;.0763,2.0058,1.1418;2.2573,0,-.019;1.7139,0,2.2691;1.7713,-2.0147,-1.1746;1.7713,2.0147,-1.1746;3.3544,0,.0018;-2.0398,0,-.0267;-2.3379,0,1.029;-2.3433,.9127,-.553;-2.3433,-.9127,-.553;-4.3046,0,-.0242;-4.5073,.9286,.5127;-4.5118,0,-1.0958;-4.5073,-.9286,.5127; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0133302614 7 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;19;7;9;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.4581,0,-.0259;.4567,-1.1209,.6102;.4567,1.1209,.6102;.503,0,-1.2315;1.343,0,1.2384;1.3818,-1.1299,-.6524;.0784,-2.0059,1.1395;1.3818,1.1299,-.6524;.0784,2.0059,1.1395;2.2588,0,-.0185;1.7126,0,2.2698;1.768,-2.0145,-1.173;1.768,2.0145,-1.173;3.3559,0,.0025;-2.009,0,-.0267;-2.3355,0,1.0209;-2.3393,.9058,-.5494;-2.3393,-.9058,-.5494;-4.3253,0,-.0242;-4.5082,.9314,.5142;-4.5128,0,-1.0991;-4.5082,-.9314,.5142; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0133608048 8 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;19;7;9;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.4595,0,-.0248;.4552,-1.1183,.6098;.4552,1.1183,.6098;.5013,0,-1.2328;1.3429,0,1.2388;1.3811,-1.1274,-.6523;.0797,-2.0057,1.137;1.3811,1.1274,-.6523;.0797,2.0057,1.137;2.2604,0,-.018;1.7106,0,2.2708;1.7643,-2.0143,-1.1712;1.7643,2.0143,-1.1712;3.3575,0,.0031;-1.9802,0,-.0265;-2.3276,0,1.0144;-2.3296,.9002,-.5465;-2.3296,-.9002,-.5465;-4.3491,0,-.0243;-4.5105,.9341,.5157;-4.5152,0,-1.1024;-4.5105,-.9341,.5157; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0133924985 9 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;19;7;9;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.4553,0,-.0239;.4543,-1.116,.6094;.4543,1.116,.6094;.4999,0,-1.2344;1.3431,0,1.2394;1.3803,-1.1251,-.6523;.0794,-2.0049,1.1342;1.3803,1.1251,-.6523;.0794,2.0049,1.1342;2.2619,0,-.0173;1.7085,0,2.2722;1.7607,-2.0142,-1.1693;1.7607,2.0142,-1.1693;3.3591,0,.0034;-1.9553,0,-.0262;-2.316,0,1.01;-2.3164,.8965,-.5447;-2.3164,-.8965,-.5447;-4.3766,0,-.0243;-4.5151,.9367,.5171;-4.52,0,-1.1055;-4.5151,-.9367,.5171; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0134188332 10 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;19;7;9;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.4473,0,-.0233;.4547,-1.1145,.6093;.4547,1.1145,.6093;.4996,0,-1.2364;1.3438,0,1.2404;1.3801,-1.1234,-.6524;.0774,-2.0037,1.1313;1.3801,1.1234,-.6524;.0774,2.0037,1.1313;2.2633,0,-.0166;1.7073,0,2.2738;1.7587,-2.0142,-1.1676;1.7587,2.0142,-1.1676;3.3605,0,.0032;-1.9355,0,-.0259;-2.3043,0,1.0077;-2.3034,.8944,-.5437;-2.3034,-.8944,-.5437;-4.4073,0,-.0244;-4.5224,.9389,.5181;-4.5267,0,-1.1083;-4.5224,-.9389,.5181; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0134360782 11 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;19;7;9;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.4388,0,-.023;.4566,-1.1138,.6094;.4566,1.1138,.6094;.5009,0,-1.2385;1.3455,0,1.2418;1.3808,-1.1225,-.6526;.0748,-2.0023,1.129;1.3808,1.1225,-.6526;.0748,2.0023,1.129;2.2647,0,-.0161;1.7081,0,2.2755;1.7591,-2.0143,-1.1662;1.7591,2.0143,-1.1662;3.3619,0,.0026;-1.9206,0,-.0255;-2.2933,0,1.0069;-2.2914,.8936,-.5432;-2.2914,-.8936,-.5432;-4.4404,0,-.0245;-4.5327,.9404,.5188;-4.5369,0,-1.1101;-4.5327,-.9404,.5188; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0134368964 12 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;19;7;9;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.4309,0,-.0231;.4597,-1.1136,.6096;.4597,1.1136,.6096;.5036,0,-1.2405;1.3482,0,1.2432;1.3828,-1.1223,-.6528;.0741,-2.0017,1.1269;1.3828,1.1223,-.6528;.0741,2.0017,1.1269;2.2666,0,-.0156;1.711,0,2.2769;1.7615,-2.0146,-1.165;1.7615,2.0146,-1.165;3.3639,0,.0021;-1.9098,0,-.0251;-2.2909,0,1.0058;-2.2871,.8924,-.5424;-2.2871,-.8924,-.5424;-4.475,0,-.0246;-4.5454,.942,.5196;-4.5494,0,-1.1122;-4.5454,-.942,.5196; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0134468787 13 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;19;7;9;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.4265,0,-.023;.4631,-1.1137,.6099;.4631,1.1137,.6099;.507,0,-1.2421;1.3512,0,1.2444;1.3855,-1.1226,-.6532;.0724,-1.9999,1.1272;1.3855,1.1226,-.6532;.0724,1.9999,1.1272;2.2684,0,-.0154;1.7148,0,2.2778;1.7672,-2.0141,-1.1649;1.7672,2.0141,-1.1649;3.3656,0,.0007;-1.9035,0,-.0248;-2.2676,0,1.0083;-2.2651,.895,-.5436;-2.2651,-.895,-.5436;-4.5088,0,-.0247;-4.5629,.9407,.5186;-4.5658,0,-1.111;-4.5629,-.9407,.5186; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0134147616 14 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;19;7;9;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.4188,0,-.0235;.467,-1.1139,.6099;.467,1.1139,.6099;.5108,0,-1.243;1.355,0,1.2451;1.3892,-1.1226,-.6531;.0772,-2.0009,1.1253;1.3892,1.1226,-.6531;.0772,2.0009,1.1253;2.2716,0,-.0152;1.7198,0,2.2781;1.7707,-2.0146,-1.1635;1.7707,2.0146,-1.1635;3.3691,0,.0012;-1.8975,0,-.0246;-2.2854,0,1.0053;-2.2829,.8915,-.5418;-2.2829,-.8915,-.5418;-4.542,0,-.0247;-4.579,.9438,.5203;-4.5813,0,-1.1146;-4.579,-.9438,.5203; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0133947860 15 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;19;7;9;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.4171,0,-.0236;.4718,-1.1138,.6099;.4718,1.1138,.6099;.5157,0,-1.2436;1.3596,0,1.2455;1.3938,-1.1227,-.6532;.0812,-2.001,1.125;1.3938,1.1227,-.6532;.0812,2.001,1.125;2.2759,0,-.015;1.7242,0,2.2786;1.7754,-2.0149,-1.1634;1.7754,2.0149,-1.1634;3.3732,0,.0012;-1.8961,0,-.0244;-2.2786,0,1.0056;-2.2765,.8914,-.5409;-2.2765,-.8914,-.5409;-4.5764,0,-.025;-4.5992,.943,.5198;-4.6016,0,-1.1137;-4.5992,-.943,.5198; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0133699727 16 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;19;7;9;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.4132,0,-.0238;.476,-1.1136,.6098;.476,1.1136,.6098;.5203,0,-1.2438;1.3641,0,1.2456;1.3985,-1.1226,-.6531;.0855,-2.0005,1.1256;1.3985,1.1226,-.6531;.0855,2.0005,1.1256;2.2806,0,-.0148;1.728,0,2.2788;1.7802,-2.0147,-1.1635;1.7802,2.0147,-1.1635;3.3778,0,.0013;-1.8939,0,-.0241;-2.2784,0,1.0063;-2.2766,.8916,-.5406;-2.2766,-.8916,-.5406;-4.6111,0,-.025;-4.6199,.9433,.5195;-4.6208,0,-1.1146;-4.6199,-.9433,.5195; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0133406142 17 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;19;7;9;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.4108,0,-.0239;.4806,-1.1133,.6096;.4806,1.1133,.6096;.525,0,-1.2436;1.3688,0,1.2455;1.4034,-1.1223,-.653;.0914,-2.001,1.1251;1.4034,1.1223,-.653;.0914,2.001,1.1251;2.2858,0,-.0146;1.7323,0,2.2789;1.7844,-2.0148,-1.1632;1.7844,2.0148,-1.1632;3.3831,0,.0019;-1.893,0,-.0242;-2.2773,0,1.0062;-2.2759,.8915,-.5405;-2.2759,-.8915,-.5405;-4.6456,0,-.0253;-4.6406,.9434,.52;-4.6432,0,-1.114;-4.6406,-.9434,.52; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0133045685 18 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;19;7;9;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.408,0,-.0241;.4851,-1.113,.6094;.4851,1.113,.6094;.5296,0,-1.2434;1.3736,0,1.2453;1.4084,-1.122,-.6529;.097,-2.001,1.1252;1.4084,1.122,-.6529;.097,2.001,1.1252;2.2912,0,-.0144;1.7364,0,2.279;1.7891,-2.0146,-1.1632;1.7891,2.0146,-1.1632;3.3884,0,.0022;-1.892,0,-.0238;-2.2768,0,1.0067;-2.2771,.8916,-.54;-2.2771,-.8916,-.54;-4.6796,0,-.0252;-4.6663,.9427,.518;-4.6627,0,-1.1154;-4.6663,-.9427,.518; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0132654079 19 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;19;7;9;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.4055,0,-.0241;.4897,-1.1127,.6092;.4897,1.1127,.6092;.5343,0,-1.243;1.3783,0,1.2452;1.4135,-1.1216,-.6526;.1033,-2.0015,1.1249;1.4135,1.1216,-.6526;.1033,2.0015,1.1249;2.2967,0,-.0141;1.7404,0,2.2791;1.7934,-2.0145,-1.1629;1.7934,2.0145,-1.1629;3.394,0,.003;-1.8915,0,-.0245;-2.279,0,1.0059;-2.2768,.8911,-.5399;-2.2768,-.8911,-.5399;-4.7131,0,-.0261;-4.6853,.9436,.5222;-4.6968,0,-1.1111;-4.6853,-.9436,.5222; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0132123803 20 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;19;7;9;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.403,0,-.0244;.4939,-1.1124,.609;.4939,1.1124,.609;.5387,0,-1.2429;1.3829,0,1.2448;1.4182,-1.1213,-.6527;.1098,-2.0019,1.1252;1.4182,1.1213,-.6527;.1098,2.0019,1.1252;2.3018,0,-.0141;1.7451,0,2.2787;1.7987,-2.0142,-1.1629;1.7987,2.0142,-1.1629;3.3992,0,.0032;-1.8901,0,-.023;-2.2736,0,1.0071;-2.2803,.8913,-.5395;-2.2803,-.8913,-.5395;-4.744,0,-.0244;-4.7264,.9407,.5125;-4.7062,0,-1.1202;-4.7264,-.9407,.5125; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0131579884 21 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;19;7;9;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.4004,0,-.0239;.4985,-1.1122,.609;.4985,1.1122,.609;.5426,0,-1.2423;1.3877,0,1.2446;1.4228,-1.121,-.6526;.1161,-2.0021,1.1257;1.4228,1.121,-.6526;.1161,2.0021,1.1257;2.3068,0,-.0142;1.75,0,2.2784;1.803,-2.0138,-1.1632;1.803,2.0138,-1.1632;3.4042,0,.0028;-1.8901,0,-.0231;-2.2813,0,1.0086;-2.2763,.8913,-.5369;-2.2763,-.8913,-.5369;-4.7738,0,-.0279;-4.7486,.9442,.5198;-4.754,0,-1.11;-4.7486,-.9442,.5198; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0131028532 22 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;19;7;9;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.3981,0,-.0241;.5027,-1.1118,.6087;.5027,1.1118,.6087;.5473,0,-1.2421;1.3921,0,1.2446;1.4276,-1.1206,-.6523;.121,-2.0024,1.1247;1.4276,1.1206,-.6523;.121,2.0024,1.1247;2.3122,0,-.0137;1.7528,0,2.279;1.8061,-2.0142,-1.1627;1.8061,2.0142,-1.1627;3.4095,0,.0038;-1.8881,0,-.0237;-2.2729,0,1.005;-2.2804,.8904,-.5397;-2.2804,-.8904,-.5397;-4.8047,0,-.026;-4.7839,.9431,.5188;-4.7764,0,-1.1181;-4.7839,-.9431,.5188; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0130341008 23 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;19;7;9;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.3942,0,-.0238;.507,-1.1117,.6087;.507,1.1117,.6087;.5512,0,-1.242;1.3967,0,1.2443;1.4319,-1.1205,-.6525;.1247,-2.0019,1.125;1.4319,1.1205,-.6525;.1247,2.0019,1.125;2.3168,0,-.0141;1.7567,0,2.279;1.8099,-2.0142,-1.1631;1.8099,2.0142,-1.1631;3.4141,0,.0034;-1.8853,0,-.0222;-2.2833,0,1.0096;-2.2715,.8909,-.5364;-2.2715,-.8909,-.5364;-4.8346,0,-.0276;-4.8218,.9422,.5161;-4.8141,0,-1.1155;-4.8218,-.9422,.5161; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0129788717 24 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;19;7;9;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.3914,0,-.0235;.5114,-1.1114,.6088;.5114,1.1114,.6088;.5556,0,-1.2414;1.4012,0,1.2446;1.4365,-1.1202,-.6521;.1308,-2.0025,1.125;1.4365,1.1202,-.6521;.1308,2.0025,1.125;2.3218,0,-.0137;1.7612,0,2.2792;1.8136,-2.0142,-1.1626;1.8136,2.0142,-1.1626;3.4191,0,.0037;-1.8844,0,-.0245;-2.2649,0,1.0021;-2.2786,.8904,-.5415;-2.2786,-.8904,-.5415;-4.8653,0,-.027;-4.8503,.9452,.5196;-4.8479,0,-1.1162;-4.8503,-.9452,.5196; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0129066401 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= 210 210 210 210 210 MxSgAt= 22 MxSgA2= 22. 25 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;19;7;9;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.3887,0,-.0239;.5154,-1.1112,.6086;.5154,1.1112,.6086;.5596,0,-1.2413;1.4054,0,1.2442;1.4407,-1.12,-.6522;.1361,-2.0027,1.1251;1.4407,1.12,-.6522;.1361,2.0027,1.1251;2.3262,0,-.0138;1.7655,0,2.2789;1.8184,-2.0141,-1.1625;1.8184,2.0141,-1.1625;3.4236,0,.0039;-1.881,0,-.0233;-2.2806,0,1.0084;-2.269,.8898,-.5377;-2.269,-.8898,-.5377;-4.8938,0,-.0273;-4.8908,.9424,.5165;-4.8807,0,-1.1181;-4.8908,-.9424,.5165; 1 open 1 0 1 -387.410388303739 -387.444549902305 -0.034161598566 -387.482415019361 -0.037865117055 -387.489657156865 -0.007242137505 -387.490456140150 -0.000798983284 -387.490888357147 -0.000432216997 -387.490971827145 -0.000083469998 -387.491004372944 -0.000032545800 -387.491027916108 -0.000023543163 -387.491033843197 -0.000005927089 -387.491034079314 -0.000000236117 -387.491028305792 0.000005773522 -387.491029035023 -0.000000729231 -387.491029060438 -0.000000025415 -387.491029065211 -0.000000004773 -387.491029066849 -0.000000001638 -387.491029067449 -0.000000000600 -387.491029067648 -0.000000000199 -387.491029067780 -0.000000000132 -387.491029067824 -0.000000000044 -387.491029067841 -0.000000000017 -387.491029067839 0.000000000003 -387.491029067846 -0.000000000008 -387.491029068 23 0.7269 3.829162723149e+02 -1.918791559641e+03 6.368029811236e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719372692 LenY= 68719328151 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.7269 Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111 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. 6599 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=878419971. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 63 vectors produced by pass 0 Test12= 1.71D-14 1.45D-09 XBig12= 2.68D-01 2.05D-01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.71D-14 1.45D-09 XBig12= 2.39D-02 6.39D-02. 63 vectors produced by pass 2 Test12= 1.71D-14 1.45D-09 XBig12= 1.35D-03 7.18D-03. 63 vectors produced by pass 3 Test12= 1.71D-14 1.45D-09 XBig12= 3.00D-05 8.75D-04. 63 vectors produced by pass 4 Test12= 1.71D-14 1.45D-09 XBig12= 3.91D-07 8.70D-05. 63 vectors produced by pass 5 Test12= 1.71D-14 1.45D-09 XBig12= 5.59D-09 7.80D-06. 63 vectors produced by pass 6 Test12= 1.71D-14 1.45D-09 XBig12= 6.64D-11 1.07D-06. 44 vectors produced by pass 7 Test12= 1.71D-14 1.45D-09 XBig12= 5.62D-13 8.82D-08. 13 vectors produced by pass 8 Test12= 1.71D-14 1.45D-09 XBig12= 3.85D-15 5.94D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 498 with 69 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 163.575 -0.000 102.856 -9.789 0.000 105.179 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C C H C H C H H H H C H H H C H H H 13 13 13 13 13 13 1 13 1 13 1 1 1 1 13 1 1 1 13 1 1 1 -0.29642 0.03818 0.03818 0.30253 0.00323 -0.01585 -0.00012 -0.01585 -0.00012 0.04323 0.00117 0.00283 0.00283 0.00544 -0.03900 -0.01625 -0.01829 -0.01829 -0.34442 0.00587 0.00601 0.00587 -166.61423 21.46163 21.46163 170.04991 1.81389 -8.90814 -0.26128 -8.90814 -0.26128 24.29792 2.62406 6.31902 6.31902 12.14873 -21.92095 -36.31372 -40.86831 -40.86831 -193.59953 13.11603 13.42761 13.11603 -59.45210 7.65804 7.65804 60.67804 0.64724 -3.17865 -0.09323 -3.17865 -0.09323 8.67010 0.93633 2.25478 2.25478 4.33497 -7.82194 -12.95764 -14.58283 -14.58283 -69.08113 4.68013 4.79131 4.68013 -55.57652 7.15883 7.15883 56.72254 0.60505 -2.97144 -0.08715 -2.97144 -0.08715 8.10492 0.87529 2.10780 2.10780 4.05238 -7.31204 -12.11295 -13.63220 -13.63220 -64.57785 4.37504 4.47897 4.37504 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.375298 -0.023995 -0.023995 -0.198615 -0.012472 -0.011392 -0.001770 -0.011392 -0.001770 -0.003368 -0.002230 -0.001430 -0.001430 0.005652 0.177435 -0.008607 -0.004581 -0.004581 -0.604409 0.000215 0.000719 0.000215 0.145382 -0.013553 -0.013553 -0.355012 -0.001610 -0.018532 -0.000530 -0.018532 -0.000530 -0.017171 -0.000284 0.007885 0.007885 -0.004217 -0.090200 -0.001356 0.003722 0.003722 0.302147 -0.019432 0.037914 -0.019432 0.229916 0.037548 0.037548 0.553627 0.014082 0.029924 0.002300 0.029924 0.002300 0.020540 0.002514 -0.006455 -0.006455 -0.001435 -0.087235 0.009964 0.000859 0.000859 0.302262 0.019217 -0.038634 0.019217 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.000000 0.003137 -0.003137 -0.000000 0.000000 -0.019471 0.005213 0.019471 -0.005213 0.000000 0.000000 -0.009052 0.009052 0.000000 -0.000000 -0.000000 -0.007657 0.007657 0.000000 0.017163 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0.8432 0.2426 -0.0093 6.0E-4 0.0088 -4.983 0.305 4.679 -1.778 0.109 1.669 -1.662 0.102 1.561 18 H 1 1.0 -0.0 -0.0013 0.0 1.0 0.0 0.0013 -0.0 1.0 -0.6044 0.3021 0.3023 -81.106 40.545 40.561 -28.941 14.468 14.473 -27.054 13.524 13.53 19 C 13 -0.3858 0.8006 0.4584 0.9225 0.3296 0.2007 -0.0096 -0.5003 0.8658 -0.0467 0.0084 0.0383 -24.909 4.489 20.42 -8.888 1.602 7.287 -8.309 1.497 6.812 20 H 1 0.3936 0.0 0.9193 0.9193 0.0 -0.3936 -0.0 1.0 0.0 -0.0475 0.0096 0.0379 -25.325 5.096 20.229 -9.037 1.818 7.218 -8.448 1.7 6.748 21 H 1 8.18294432e-02 -1.16184636e-07 5.70909467e-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 6 6 6 6 6 6 1 6 1 6 1 1 1 1 6 1 1 1 6 1 1 1 -0.000000010 -0.000000000 0.000000353 -0.000000183 0.000000329 0.000001057 -0.000000183 -0.000000329 0.000001057 0.000001411 0.000000000 0.000000901 -0.000002054 -0.000000000 0.000002671 0.000000940 -0.000000278 0.000002579 -0.000001491 -0.000000096 0.000000794 0.000000940 0.000000278 0.000002579 -0.000001491 0.000000096 0.000000794 0.000000137 -0.000000000 0.000003483 -0.000002790 0.000000000 0.000002806 0.000001702 -0.000000104 0.000002800 0.000001702 0.000000104 0.000002800 0.000000278 -0.000000000 0.000004904 0.000000099 -0.000000002 -0.000001747 -0.000001249 -0.000000001 -0.000002282 0.000000842 0.000000379 -0.000002557 0.000000844 -0.000000380 -0.000002558 0.000000002 0.000000223 -0.000004961 -0.000000459 -0.000000100 -0.000005302 0.000001537 0.000000044 -0.000005073 -0.000000525 -0.000000164 -0.000005097 0.000005302 0.000001919 (Enter /opt/g16/c02-avx2/g16/l716.exe) open 1 0 1 -387.404914306820 -387.440845550503 -0.035931243683 -387.483142241681 -0.042296691177 -387.490654399001 -0.007512157320 -387.491881568196 -0.001227169195 -387.492701106091 -0.000819537895 -387.492950652289 -0.000249546198 -387.493084193801 -0.000133541512 -387.493202754600 -0.000118560799 -387.493229551074 -0.000026796473 -387.493231627300 -0.000002076227 -387.493232039169 -0.000000411868 -387.493232261713 -0.000000222544 -387.493235396601 -0.000003134888 -387.493236036157 -0.000000639556 -387.493236056334 -0.000000020177 -387.493236059827 -0.000000003494 -387.493236061210 -0.000000001383 -387.493236061989 -0.000000000779 -387.493236062473 -0.000000000484 -387.493236062916 -0.000000000443 -387.493236063169 -0.000000000253 -387.493236063219 -0.000000000050 -387.493236063228 -0.000000000010 -387.493236063230 -0.000000000001 -387.493236063 25 0.5333 3.829027629715e+02 -1.919095700531e+03 6.369345660443e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719372692 LenY= 68719328151 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.5333 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -387.401715735775 -387.439763758817 -0.038048023042 -387.487786804965 -0.048023046148 -387.495145739917 -0.007358934953 -387.496959276376 -0.001813536458 -387.498238469615 -0.001279193239 -387.498761121580 -0.000522651965 -387.499102796868 -0.000341675288 -387.499447475462 -0.000344678594 -387.499538129006 -0.000090653544 -387.499554472538 -0.000016343533 -387.499561011122 -0.000006538583 -387.499561514696 -0.000000503574 -387.499561926700 -0.000000412004 -387.499562517168 -0.000000590468 -387.499562536454 -0.000000019286 -387.499562541134 -0.000000004680 -387.499562542813 -0.000000001679 -387.499562543766 -0.000000000953 -387.499562544310 -0.000000000543 -387.499562544903 -0.000000000593 -387.499562545228 -0.000000000325 -387.499562545658 -0.000000000430 -387.499562546017 -0.000000000360 -387.499562546076 -0.000000000059 -387.499562546078 -0.000000000001 -387.499562546071 0.000000000006 -387.499562546 27 0.2923 3.828972665426e+02 -1.919539576134e+03 6.371295495111e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719372692 LenY= 68719328151 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.2923 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -387.400154486746 -387.440683437792 -0.040528951046 -387.495064474441 -0.054381036648 -387.502212034330 -0.007147559890 -387.504773268474 -0.002561234143 -387.506350379839 -0.001577111366 -387.507234139291 -0.000883759452 -387.507810054519 -0.000575915228 -387.508435473487 -0.000625418968 -387.508658042666 -0.000222569179 -387.508731140998 -0.000073098332 -387.508809974765 -0.000078833767 -387.508832754019 -0.000022779254 -387.508843119242 -0.000010365223 -387.508848061090 -0.000004941849 -387.508849778953 -0.000001717863 -387.508850544728 -0.000000765775 -387.508850696296 -0.000000151568 -387.508850865995 -0.000000169699 -387.508851142279 -0.000000276284 -387.508848429880 0.000002712399 -387.508849338151 -0.000000908270 -387.508849439210 -0.000000101059 -387.508849490476 -0.000000051266 -387.508849546370 -0.000000055895 -387.508849617555 -0.000000071185 -387.508849700960 -0.000000083405 -387.508849897702 -0.000000196742 -387.508850596319 -0.000000698616 -387.508851931027 -0.000001334709 -387.508852785281 -0.000000854254 -387.508852764618 0.000000020663 -387.508852801782 -0.000000037164 -387.508852801902 -0.000000000120 -387.508852801960 -0.000000000058 -387.508852801964 -0.000000000004 -387.508852801964 0.000000000000 -387.508852801970 -0.000000000006 -387.508852802 38 0.0437 3.829051733478e+02 -1.920129714401e+03 6.373886090353e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719372692 LenY= 68719328151 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.0437 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -387.399511880011 -387.442758415354 -0.043246535343 -387.503301585864 -0.060543170511 -387.510558542562 -0.007256956697 -387.513970249035 -0.003411706474 -387.515660254147 -0.001690005112 -387.517109547040 -0.001449292893 -387.518391975806 -0.001282428766 -387.518759584875 -0.000367609068 -387.519036820362 -0.000277235488 -387.519155517236 -0.000118696873 -387.519269971776 -0.000114454541 -387.519296763617 -0.000026791841 -387.519308562947 -0.000011799330 -387.519311961325 -0.000003398378 -387.519312262879 -0.000000301554 -387.519312473015 -0.000000210136 -387.519316576838 -0.000004103823 -387.519317190518 -0.000000613680 -387.519317202033 -0.000000011515 -387.519317217498 -0.000000015465 -387.519317219738 -0.000000002241 -387.519317220197 -0.000000000459 -387.519317220415 -0.000000000218 -387.519317220591 -0.000000000175 -387.519317220725 -0.000000000134 -387.519317221008 -0.000000000283 -387.519317221814 -0.000000000806 -387.519317222652 -0.000000000838 -387.519317222778 -0.000000000126 -387.519317222784 -0.000000000006 -387.519317222779 0.000000000005 -387.519317223 32 -0.0000 3.829502598938e+02 -1.920848580079e+03 6.377001525971e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719372692 LenY= 68719328151 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -387.400645176837 -387.446389170743 -0.045743993906 -387.511768026101 -0.065378855358 -387.519504384563 -0.007736358462 -387.523383492780 -0.003879108217 -387.525317859125 -0.001934366346 -387.527033046550 -0.001715187425 -387.528284679373 -0.001251632823 -387.528993139172 -0.000708459799 -387.529284102852 -0.000290963680 -387.529457989845 -0.000173886993 -387.529531934848 -0.000073945003 -387.529547222793 -0.000015287946 -387.529548661470 -0.000001438677 -387.529549062118 -0.000000400647 -387.529549074848 -0.000000012730 -387.529549105929 -0.000000031081 -387.529592581260 -0.000043475331 -387.529593284928 -0.000000703667 -387.529593296021 -0.000000011093 -387.529593310298 -0.000000014277 -387.529593312189 -0.000000001891 -387.529593312468 -0.000000000278 -387.529593312543 -0.000000000075 -387.529593312558 -0.000000000016 -387.529593312561 -0.000000000002 -387.529593312561 0.000000000000 -387.529593312563 -0.000000000002 -387.529593312569 -0.000000000006 -387.529593312573 -0.000000000004 -387.529593312572 0.000000000001 -387.529593312573 -0.000000000001 -387.529593313 32 -0.0000 3.829958057550e+02 -1.921409679043e+03 6.379362846502e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719372692 LenY= 68719328151 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -387.402790843968 -387.450830196699 -0.048039352731 -387.519851629954 -0.069021433255 -387.528317859788 -0.008466229834 -387.532379680571 -0.004061820783 -387.534708973528 -0.002329292957 -387.536670192024 -0.001961218496 -387.538031992669 -0.001361800645 -387.538832359440 -0.000800366771 -387.539060444496 -0.000228085056 -387.539204850480 -0.000144405984 -387.539239399767 -0.000034549287 -387.539241518188 -0.000002118420 -387.539241708281 -0.000000190093 -387.539241747208 -0.000000038927 -387.539296568812 -0.000054821604 -387.539297286412 -0.000000717600 -387.539297299911 -0.000000013499 -387.539297302270 -0.000000002359 -387.539297302713 -0.000000000443 -387.539297302765 -0.000000000052 -387.539297302785 -0.000000000021 -387.539297302789 -0.000000000004 -387.539297302799 -0.000000000010 -387.539297302795 0.000000000004 -387.539297302798 -0.000000000003 -387.539297302799 -0.000000000001 -387.539297302798 0.000000000001 -387.539297302807 -0.000000000009 -387.539297302805 0.000000000002 -387.539297303 30 -0.0000 3.830392219134e+02 -1.921855128597e+03 6.381162707042e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719372692 LenY= 68719328151 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -387.405121443697 -387.455288222750 -0.050166779053 -387.527153790760 -0.071865568010 -387.536465908951 -0.009312118191 -387.540694296367 -0.004228387417 -387.543369874184 -0.002675577816 -387.545582339725 -0.002212465541 -387.546959603019 -0.001377263294 -387.547740594165 -0.000780991147 -387.547980617490 -0.000240023325 -387.548078161212 -0.000097543722 -387.548090305793 -0.000012144581 -387.548091429623 -0.000001123830 -387.548091582740 -0.000000153117 -387.548091686151 -0.000000103410 -387.548132294855 -0.000040608705 -387.548133109409 -0.000000814554 -387.548133124423 -0.000000015014 -387.548133126939 -0.000000002516 -387.548133127395 -0.000000000456 -387.548133127454 -0.000000000060 -387.548133127477 -0.000000000023 -387.548133127481 -0.000000000004 -387.548133127479 0.000000000002 -387.548133127 24 0.0000 3.830827006719e+02 -1.922201994514e+03 6.382474421460e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719372692 LenY= 68719328151 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -387.406992320264 -387.459183292920 -0.052190972656 -387.533468643509 -0.074285350589 -387.543621469162 -0.010152825653 -387.548010490737 -0.004389021575 -387.550941692830 -0.002931202093 -387.553356070497 -0.002414377667 -387.554741817642 -0.001385747145 -387.555491357891 -0.000749540249 -387.555700513943 -0.000209156052 -387.555759688428 -0.000059174485 -387.555768095672 -0.000008407243 -387.555768795148 -0.000000699476 -387.555768956874 -0.000000161726 -387.555828025358 -0.000059068483 -387.555828774876 -0.000000749518 -387.555828782584 -0.000000007709 -387.555828797956 -0.000000015371 -387.555828799277 -0.000000001321 -387.555828799475 -0.000000000197 -387.555828799529 -0.000000000055 -387.555828799548 -0.000000000019 -387.555828799555 -0.000000000008 -387.555828799558 -0.000000000002 -387.555828799559 -0.000000000002 -387.555828799563 -0.000000000004 -387.555828799567 -0.000000000004 -387.555828799567 -0.000000000000 -387.555828799569 -0.000000000002 -387.555828800 29 -0.0000 3.831272370770e+02 -1.922437806956e+03 6.383228261682e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719372692 LenY= 68719328151 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -387.407892171518 -387.462065050589 -0.054172879070 -387.538544165156 -0.076479114567 -387.549467308060 -0.010923142904 -387.554006056053 -0.004538747993 -387.557161185968 -0.003155129915 -387.559710340171 -0.002549154202 -387.561068747465 -0.001358407295 -387.561805513799 -0.000736766334 -387.561970198744 -0.000164684945 -387.562022475137 -0.000052276392 -387.562027813336 -0.000005338199 -387.562028458131 -0.000000644796 -387.562028595813 -0.000000137682 -387.562091185562 -0.000062589749 -387.562092019956 -0.000000834394 -387.562092032741 -0.000000012785 -387.562092039529 -0.000000006788 -387.562092040631 -0.000000001102 -387.562092040792 -0.000000000161 -387.562092040840 -0.000000000048 -387.562092040851 -0.000000000010 -387.562092040853 -0.000000000002 -387.562092040852 0.000000000000 -387.562092040857 -0.000000000004 -387.562092040851 0.000000000005 -387.562092040858 -0.000000000007 -387.562092040856 0.000000000002 -387.562092041 28 -0.0000 3.831732396625e+02 -1.922508420461e+03 6.383154350178e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719372692 LenY= 68719328151 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -387.407505387495 -387.463630447045 -0.056125059550 -387.542226835959 -0.078596388914 -387.553761486115 -0.011534650156 -387.558405540866 -0.004644054751 -387.561721143568 -0.003315602702 -387.564372724364 -0.002651580796 -387.565746750978 -0.001374026614 -387.566446864734 -0.000700113757 -387.566616547706 -0.000169682972 -387.566646183015 -0.000029635308 -387.566649609791 -0.000003426777 -387.566649870744 -0.000000260953 -387.566701199943 -0.000051329199 -387.566702117686 -0.000000917743 -387.566702135064 -0.000000017378 -387.566702139498 -0.000000004434 -387.566702140323 -0.000000000825 -387.566702140540 -0.000000000217 -387.566702140616 -0.000000000076 -387.566702140648 -0.000000000033 -387.566702140647 0.000000000001 -387.566702140650 -0.000000000003 -387.566702140650 0.000000000000 -387.566702141 24 0.0000 3.832181485160e+02 -1.922289148740e+03 6.381649742572e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719372692 LenY= 68719328151 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -387.406283254267 -387.464100522691 -0.057817268424 -387.544546431359 -0.080445908668 -387.556541147720 -0.011994716361 -387.561309271904 -0.004768124184 -387.564796546901 -0.003487274997 -387.567541988939 -0.002745442038 -387.568840424244 -0.001298435305 -387.569503019585 -0.000662595342 -387.569647547166 -0.000144527580 -387.569672826041 -0.000025278875 -387.569675327478 -0.000002501437 -387.569675795782 -0.000000468304 -387.569743274992 -0.000067479210 -387.569744336505 -0.000001061513 -387.569744362107 -0.000000025602 -387.569744370509 -0.000000008402 -387.569744372679 -0.000000002170 -387.569744373172 -0.000000000493 -387.569744373335 -0.000000000163 -387.569744373371 -0.000000000036 -387.569744373365 0.000000000007 -387.569744373377 -0.000000000013 -387.569744373370 0.000000000007 -387.569744373371 -0.000000000001 -387.569744373374 -0.000000000003 -387.569744373374 -0.000000000000 -387.569744373376 -0.000000000002 -387.569744373 28 -0.0000 3.832499105879e+02 -1.921501953636e+03 6.377404416366e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719372692 LenY= 68719328151 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -387.406175975196 -387.464825487232 -0.058649512036 -387.546339136416 -0.081513649184 -387.558513050977 -0.012173914562 -387.563373040910 -0.004859989933 -387.566925840363 -0.003552799453 -387.569740901546 -0.002815061183 -387.571003167251 -0.001262265705 -387.571630181350 -0.000627014099 -387.571766691361 -0.000136510010 -387.571785642588 -0.000018951227 -387.571787967686 -0.000002325098 -387.571788285334 -0.000000317648 -387.571849378976 -0.000061093642 -387.571850191704 -0.000000812728 -387.571850207201 -0.000000015498 -387.571850212910 -0.000000005709 -387.571850214082 -0.000000001172 -387.571850214333 -0.000000000251 -387.571850214410 -0.000000000077 -387.571850214440 -0.000000000030 -387.571850214442 -0.000000000002 -387.571850214446 -0.000000000004 -387.571850214 23 0.0000 3.832482549639e+02 -1.919999716920e+03 6.369819616433e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719372692 LenY= 68719328151 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -387.407445263719 -387.466270925875 -0.058825662156 -387.548067425742 -0.081796499868 -387.560269302775 -0.012201877032 -387.565188436380 -0.004919133605 -387.568764329463 -0.003575893083 -387.571586016614 -0.002821687151 -387.572836380143 -0.001250363529 -387.573454666778 -0.000618286635 -387.573583779993 -0.000129113216 -387.573601698062 -0.000017918069 -387.573603737982 -0.000002039920 -387.573603998693 -0.000000260711 -387.573651698765 -0.000047700072 -387.573652640588 -0.000000941823 -387.573652654892 -0.000000014304 -387.573652691022 -0.000000036130 -387.573652693960 -0.000000002938 -387.573652694534 -0.000000000574 -387.573652694693 -0.000000000159 -387.573652694726 -0.000000000033 -387.573652694740 -0.000000000014 -387.573652694736 0.000000000003 -387.573652694738 -0.000000000001 -387.573652694734 0.000000000004 -387.573652694737 -0.000000000003 -387.573652694745 -0.000000000008 -387.573652694742 0.000000000002 -387.573652695 28 -0.0000 3.832334475386e+02 -1.918303000395e+03 6.361365523714e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719372692 LenY= 68719328151 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -387.408872496512 -387.467775131203 -0.058902634690 -387.549690525117 -0.081915393914 -387.561884658839 -0.012194133722 -387.566840697047 -0.004956038208 -387.570428247263 -0.003587550216 -387.573272256956 -0.002844009693 -387.574520715446 -0.001248458490 -387.575112282508 -0.000591567062 -387.575239239014 -0.000126956506 -387.575257569488 -0.000018330474 -387.575259931628 -0.000002362140 -387.575260143379 -0.000000211751 -387.575317321291 -0.000057177913 -387.575318132561 -0.000000811269 -387.575318144327 -0.000000011767 -387.575318168333 -0.000000024006 -387.575318170404 -0.000000002071 -387.575318170817 -0.000000000413 -387.575318170947 -0.000000000130 -387.575318170977 -0.000000000030 -387.575318170981 -0.000000000004 -387.575318170985 -0.000000000005 -387.575318170983 0.000000000002 -387.575318171 24 -0.0000 3.832242565996e+02 -1.916703831530e+03 6.353381138916e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719372692 LenY= 68719328151 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -387.410757307404 -387.469509495855 -0.058752188451 -387.551266496713 -0.081757000858 -387.563398908165 -0.012132411452 -387.568383732388 -0.004984824223 -387.571953394375 -0.003569661988 -387.574829265309 -0.002875870934 -387.576078384924 -0.001249119614 -387.576645693752 -0.000567308828 -387.576770134797 -0.000124441045 -387.576792566538 -0.000022431742 -387.576795655149 -0.000003088611 -387.576796017289 -0.000000362140 -387.576861392208 -0.000065374918 -387.576862127978 -0.000000735770 -387.576862141213 -0.000000013235 -387.576862155599 -0.000000014386 -387.576862157349 -0.000000001751 -387.576862157724 -0.000000000375 -387.576862157853 -0.000000000128 -387.576862157888 -0.000000000035 -387.576862157888 -0.000000000000 -387.576862157900 -0.000000000012 -387.576862157898 0.000000000001 -387.576862158 24 -0.0000 3.832083616747e+02 -1.915098402298e+03 6.345407597400e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719372692 LenY= 68719328151 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -387.412354230864 -387.471053579958 -0.058699349094 -387.552725766430 -0.081672186471 -387.564796777757 -0.012071011327 -387.569785775246 -0.004988997489 -387.573348269375 -0.003562494128 -387.576238556081 -0.002890286707 -387.577480363225 -0.001241807144 -387.578043045266 -0.000562682041 -387.578179218766 -0.000136173500 -387.578196111101 -0.000016892335 -387.578197996255 -0.000001885153 -387.578198306806 -0.000000310551 -387.578266997512 -0.000068690706 -387.578267664000 -0.000000666489 -387.578267678371 -0.000000014370 -387.578267687513 -0.000000009143 -387.578267688994 -0.000000001481 -387.578267689302 -0.000000000308 -387.578267689414 -0.000000000112 -387.578267689446 -0.000000000032 -387.578267689451 -0.000000000005 -387.578267689450 0.000000000001 -387.578267689452 -0.000000000002 -387.578267689 24 0.0000 3.832044151005e+02 -1.913543925149e+03 6.337645664360e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719372692 LenY= 68719328151 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -387.414493608314 -387.472794501365 -0.058300893051 -387.554066751025 -0.081272249660 -387.566061972834 -0.011995221809 -387.571101408058 -0.005039435224 -387.574612968622 -0.003511560563 -387.577503401983 -0.002890433361 -387.578757794257 -0.001254392274 -387.579308211255 -0.000550416998 -387.579449934226 -0.000141722971 -387.579467579437 -0.000017645212 -387.579469436272 -0.000001856835 -387.579469563129 -0.000000126857 -387.579534079787 -0.000064516658 -387.579534729151 -0.000000649364 -387.579534744404 -0.000000015253 -387.579534751086 -0.000000006682 -387.579534752490 -0.000000001403 -387.579534752833 -0.000000000343 -387.579534752946 -0.000000000114 -387.579534752995 -0.000000000049 -387.579534752995 0.000000000000 -387.579534752996 -0.000000000002 -387.579534753 23 0.0000 3.831746229633e+02 -1.912001813714e+03 6.330055089101e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719372692 LenY= 68719328151 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -387.415206099894 -387.473692351764 -0.058486251870 -387.555125918541 -0.081433566777 -387.567107371579 -0.011981453038 -387.572121591755 -0.005014220177 -387.575667543144 -0.003545951388 -387.578589163548 -0.002921620405 -387.579870290989 -0.001281127441 -387.580383153775 -0.000512862786 -387.580515370815 -0.000132217040 -387.580532364508 -0.000016993692 -387.580534571062 -0.000002206554 -387.580603617564 -0.000069046502 -387.580604274564 -0.000000657000 -387.580604297003 -0.000000022439 -387.580604306292 -0.000000009290 -387.580604308353 -0.000000002061 -387.580604309125 -0.000000000771 -387.580604309443 -0.000000000318 -387.580604309520 -0.000000000078 -387.580604309530 -0.000000000010 -387.580604309535 -0.000000000004 -387.580604309544 -0.000000000010 -387.580604309550 -0.000000000006 -387.580604309551 -0.000000000001 -387.580604309564 -0.000000000013 -387.580604309557 0.000000000006 -387.580604310 27 -0.0000 3.831876879866e+02 -1.910603279605e+03 6.322987907877e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719372692 LenY= 68719328151 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -387.417711996385 -387.475705000208 -0.057993003824 -387.556545851987 -0.080840851779 -387.568381688518 -0.011835836531 -387.573402794076 -0.005021105558 -387.576889273706 -0.003486479630 -387.579789086623 -0.002899812917 -387.581089594986 -0.001300508363 -387.581593341972 -0.000503746986 -387.581730488308 -0.000137146337 -387.581750223714 -0.000019735406 -387.581753001275 -0.000002777560 -387.581824619373 -0.000071618099 -387.581825275573 -0.000000656200 -387.581825297784 -0.000000022211 -387.581825306457 -0.000000008673 -387.581825308719 -0.000000002262 -387.581825309619 -0.000000000900 -387.581825309872 -0.000000000252 -387.581825309952 -0.000000000080 -387.581825309982 -0.000000000030 -387.581825310000 -0.000000000018 -387.581825310028 -0.000000000028 -387.581825310046 -0.000000000017 -387.581825310049 -0.000000000003 -387.581825310053 -0.000000000005 -387.581825310 26 -0.0000 3.831636858497e+02 -1.909197381015e+03 6.316079628091e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719372692 LenY= 68719328151 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -387.418529932061 -387.476536101083 -0.058006169021 -387.557419392966 -0.080883291883 -387.569334272333 -0.011914879367 -387.574401925083 -0.005067652750 -387.577895314258 -0.003493389175 -387.580803664186 -0.002908349929 -387.582116379258 -0.001312715071 -387.582603617363 -0.000487238106 -387.582740573228 -0.000136955865 -387.582758183986 -0.000017610758 -387.582760257925 -0.000002073939 -387.582809921657 -0.000049663731 -387.582810718066 -0.000000796409 -387.582810741708 -0.000000023642 -387.582810751761 -0.000000010053 -387.582810754054 -0.000000002293 -387.582810754863 -0.000000000809 -387.582810755145 -0.000000000282 -387.582810755223 -0.000000000078 -387.582810755230 -0.000000000007 -387.582810755239 -0.000000000009 -387.582810755238 0.000000000001 -387.582810755240 -0.000000000002 -387.582810755238 0.000000000002 -387.582810755247 -0.000000000008 -387.582810755241 0.000000000006 -387.582810755 27 -0.0000 3.831532378089e+02 -1.907731198765e+03 6.308760665747e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719372692 LenY= 68719328151 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -387.420085911409 -387.477899015111 -0.057813103702 -387.558549600328 -0.080650585216 -387.570352747436 -0.011803147108 -387.575411600033 -0.005058852597 -387.578893684453 -0.003482084420 -387.581802879645 -0.002909195193 -387.583137637978 -0.001334758332 -387.583605035107 -0.000467397129 -387.583746406126 -0.000141371019 -387.583764208744 -0.000017802618 -387.583766144390 -0.000001935646 -387.583808452726 -0.000042308336 -387.583809371186 -0.000000918460 -387.583809396090 -0.000000024905 -387.583809406713 -0.000000010622 -387.583809409244 -0.000000002532 -387.583809410108 -0.000000000864 -387.583809410358 -0.000000000249 -387.583809410418 -0.000000000060 -387.583809410433 -0.000000000015 -387.583809410430 0.000000000003 -387.583809410431 -0.000000000000 -387.583809410439 -0.000000000008 -387.583809410441 -0.000000000003 -387.583809410445 -0.000000000003 -387.583809410449 -0.000000000005 -387.583809410 27 -0.0000 3.831477514701e+02 -1.906344160256e+03 6.301856939292e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719372692 LenY= 68719328151 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -387.421851525763 -387.479365914670 -0.057514388907 -387.559377481968 -0.080011567298 -387.571251040493 -0.011873558525 -387.576285098841 -0.005034058348 -387.579732362688 -0.003447263847 -387.582629867745 -0.002897505057 -387.583984413949 -0.001354546204 -387.584458502417 -0.000474088468 -387.584602390845 -0.000143888428 -387.584621985018 -0.000019594173 -387.584623995902 -0.000002010884 -387.584661467492 -0.000037471590 -387.584662451765 -0.000000984274 -387.584662475006 -0.000000023241 -387.584662486064 -0.000000011058 -387.584662488539 -0.000000002476 -387.584662489540 -0.000000001000 -387.584662489985 -0.000000000445 -387.584662490057 -0.000000000072 -387.584662490065 -0.000000000008 -387.584662490068 -0.000000000003 -387.584662490065 0.000000000003 -387.584662490070 -0.000000000004 -387.584662490072 -0.000000000002 -387.584662490072 0.000000000000 -387.584662490072 -0.000000000000 -387.584662490 27 -0.0000 3.831417240231e+02 -1.904962354662e+03 6.294966213621e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719372692 LenY= 68719328151 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -387.421670340481 -387.479445879590 -0.057775539109 -387.559834242781 -0.080388363191 -387.571984287061 -0.012150044280 -387.577090837072 -0.005106550011 -387.580570546178 -0.003479709106 -387.583494101122 -0.002923554944 -387.584884694014 -0.001390592892 -387.585305067541 -0.000420373527 -387.585430089666 -0.000125022125 -387.585448261562 -0.000018171895 -387.585450353341 -0.000002091779 -387.585450407518 -0.000000054177 -387.585489066807 -0.000038659289 -387.585490153032 -0.000001086226 -387.585490169738 -0.000000016705 -387.585490175077 -0.000000005339 -387.585490176273 -0.000000001197 -387.585490176622 -0.000000000349 -387.585490176755 -0.000000000133 -387.585490176801 -0.000000000046 -387.585490176807 -0.000000000006 -387.585490176807 0.000000000000 -387.585490176809 -0.000000000003 -387.585490176810 -0.000000000000 -387.585490176804 0.000000000006 -387.585490176812 -0.000000000008 -387.585490177 27 -0.0000 3.831306585782e+02 -1.903641176009e+03 6.288381235104e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719372692 LenY= 68719328151 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -387.423852678608 -387.481174200272 -0.057321521664 -387.561193891777 -0.080019691505 -387.572860625259 -0.011666733482 -387.577922028157 -0.005061402898 -387.581371074856 -0.003449046699 -387.584270790978 -0.002899716122 -387.585656104659 -0.001385313680 -387.586087287954 -0.000431183295 -387.586227764017 -0.000140476063 -387.586247701588 -0.000019937571 -387.586249894922 -0.000002193334 -387.586249966280 -0.000000071358 -387.586293855554 -0.000043889274 -387.586295118545 -0.000001262991 -387.586295135911 -0.000000017366 -387.586295145070 -0.000000009158 -387.586295146801 -0.000000001731 -387.586295147205 -0.000000000404 -387.586295147355 -0.000000000149 -387.586295147405 -0.000000000050 -387.586295147409 -0.000000000004 -387.586295147408 0.000000000001 -387.586295147411 -0.000000000003 -387.586295147 24 0.0000 3.831230570040e+02 -1.902200930061e+03 6.281218893725e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719372692 LenY= 68719328151 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -387.424701250033 -387.481960836526 -0.057259586493 -387.561980570977 -0.080019734451 -387.573582796350 -0.011602225373 -387.578683510403 -0.005100714054 -387.582104158724 -0.003420648321 -387.585008748523 -0.002904589799 -387.586422459884 -0.001413711361 -387.586825395286 -0.000402935402 -387.586963748201 -0.000138352915 -387.586983706325 -0.000019958124 -387.586985604459 -0.000001898134 -387.586985630936 -0.000000026477 -387.586985743795 -0.000000112859 -387.587021599157 -0.000035855361 -387.587022866062 -0.000001266906 -387.587022882264 -0.000000016202 -387.587022887616 -0.000000005351 -387.587022888177 -0.000000000561 -387.587022888309 -0.000000000133 -387.587022888350 -0.000000000040 -387.587022888361 -0.000000000011 -387.587022888367 -0.000000000006 -387.587022888368 -0.000000000001 -387.587022888368 0.000000000000 -387.587022888372 -0.000000000004 -387.587022888370 0.000000000002 -387.587022888368 0.000000000002 -387.587022888 28 -0.0000 3.831171077647e+02 -1.900944756439e+03 6.274942887034e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719372692 LenY= 68719328151 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -387.418452519690 -387.451008113208 -0.032555593517 -387.485778035833 -0.034769922625 -387.492283617120 -0.006505581288 -387.492820141719 -0.000536524599 -387.493044561592 -0.000224419873 -387.493065188160 -0.000020626568 -387.493070155197 -0.000004967037 -387.493072550986 -0.000002395788 -387.493073343786 -0.000000792801 -387.493073545733 -0.000000201947 -387.493073627853 -0.000000082119 -387.493073704608 -0.000000076755 -387.493053995061 0.000019709547 -387.493054761317 -0.000000766256 -387.493054782029 -0.000000020712 -387.493054785654 -0.000000003624 -387.493054786504 -0.000000000850 -387.493054786729 -0.000000000226 -387.493054786785 -0.000000000056 -387.493054786804 -0.000000000019 -387.493054786811 -0.000000000007 -387.493054786815 -0.000000000004 -387.493054786810 0.000000000004 -387.493054787 24 0.8529 3.829204806819e+02 -1.918498437053e+03 6.366778149408e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719372692 LenY= 68719328151 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.8529 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -387.428383421956 -387.459523699850 -0.031140277894 -387.492274379113 -0.032750679263 -387.497780896394 -0.005506517281 -387.498191335994 -0.000410439600 -387.498341126699 -0.000149790704 -387.498350602693 -0.000009475995 -387.498351982024 -0.000001379331 -387.498322911052 0.000029070972 -387.498323757588 -0.000000846536 -387.498323791141 -0.000000033553 -387.498323801741 -0.000000010600 -387.498323805093 -0.000000003353 -387.498323806367 -0.000000001273 -387.498323806660 -0.000000000293 -387.498323806732 -0.000000000073 -387.498323806734 -0.000000000002 -387.498323806740 -0.000000000006 -387.498323806744 -0.000000000004 -387.498323807 19 0.9221 3.829241163636e+02 -1.918332536843e+03 6.366072078881e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719372692 LenY= 68719328151 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.9221 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -387.439136341189 -387.469054882203 -0.029918541014 -387.500501847840 -0.031446965637 -387.505019600070 -0.004517752230 -387.505376826386 -0.000357226316 -387.505503302578 -0.000126476193 -387.505512862679 -0.000009560101 -387.505514245349 -0.000001382669 -387.505514733878 -0.000000488530 -387.505514676726 0.000000057152 -387.505495071353 0.000019605374 -387.505495992585 -0.000000921232 -387.505496013856 -0.000000021271 -387.505496018427 -0.000000004571 -387.505496019441 -0.000000001014 -387.505496019709 -0.000000000268 -387.505496019762 -0.000000000053 -387.505496019787 -0.000000000025 -387.505496019792 -0.000000000005 -387.505496019786 0.000000000006 -387.505496020 20 0.9583 3.829306855363e+02 -1.918339467252e+03 6.366120789387e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719372692 LenY= 68719328151 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.9583 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -387.448768590569 -387.477943402786 -0.029174812217 -387.509172484653 -0.031229081867 -387.512906810808 -0.003734326154 -387.513264652824 -0.000357842017 -387.513388755368 -0.000124102544 -387.513399848794 -0.000011093426 -387.513401306657 -0.000001457863 -387.513401633886 -0.000000327229 -387.513375443049 0.000026190837 -387.513376496053 -0.000001053004 -387.513376526394 -0.000000030341 -387.513376533954 -0.000000007560 -387.513376535712 -0.000000001759 -387.513376536088 -0.000000000376 -387.513376536150 -0.000000000061 -387.513376536164 -0.000000000015 -387.513376536163 0.000000000001 -387.513376536 18 0.9779 3.829381417715e+02 -1.918504932024e+03 6.366898639651e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719372692 LenY= 68719328151 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.9779 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -387.454122512358 -387.483780120176 -0.029657607818 -387.517203610695 -0.033423490519 -387.520499397236 -0.003295786541 -387.520938610920 -0.000439213684 -387.521074858553 -0.000136247633 -387.521088589846 -0.000013731293 -387.521090251795 -0.000001661950 -387.521063125264 0.000027126532 -387.521064197973 -0.000001072710 -387.521064233050 -0.000000035077 -387.521064245336 -0.000000012285 -387.521064248660 -0.000000003324 -387.521064249559 -0.000000000899 -387.521064249742 -0.000000000182 -387.521064249796 -0.000000000054 -387.521064249798 -0.000000000003 -387.521064249796 0.000000000002 -387.521064250 18 0.9890 3.829491225128e+02 -1.918841900048e+03 6.368477488657e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719372692 LenY= 68719328151 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.9890 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -387.452383117050 -387.484365919903 -0.031982802852 -387.523857816249 -0.039491896347 -387.527205201299 -0.003347385049 -387.527846185727 -0.000640984428 -387.527995799163 -0.000149613436 -387.528013307064 -0.000017507901 -387.528015207109 -0.000001900044 -387.528015723743 -0.000000516634 -387.528015684512 0.000000039231 -387.528015556309 0.000000128203 -387.528002933711 0.000012622598 -387.528004174096 -0.000001240385 -387.528004205387 -0.000000031291 -387.528004210815 -0.000000005428 -387.528004212167 -0.000000001352 -387.528004212398 -0.000000000231 -387.528004212430 -0.000000000032 -387.528004212437 -0.000000000007 -387.528004212437 -0.000000000000 -387.528004212435 0.000000000002 -387.528004212 21 0.9955 3.829672312618e+02 -1.919364171421e+03 6.370923127772e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719372692 LenY= 68719328151 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.9955 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -387.445275236893 -387.480375868499 -0.035100631606 -387.528762467193 -0.048386598693 -387.532709100399 -0.003946633207 -387.533670776344 -0.000961675945 -387.533820500813 -0.000149724469 -387.533842913406 -0.000022412593 -387.533845440375 -0.000002526969 -387.533846190390 -0.000000750016 -387.533845899179 0.000000291212 -387.533847162997 -0.000001263818 -387.533847185050 -0.000000022053 -387.533847193761 -0.000000008711 -387.533847195038 -0.000000001277 -387.533847195396 -0.000000000358 -387.533847195489 -0.000000000093 -387.533847195515 -0.000000000026 -387.533847195515 0.000000000000 -387.533847195514 0.000000000001 -387.533847196 19 0.9995 3.829942912457e+02 -1.920065145133e+03 6.374200866458e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719372692 LenY= 68719328151 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.9995 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -387.437350063471 -387.474808955631 -0.037458892160 -387.532005046089 -0.057196090458 -387.536993074600 -0.004988028511 -387.538363111795 -0.001370037195 -387.538508308063 -0.000145196268 -387.538534631648 -0.000026323586 -387.538538155076 -0.000003523428 -387.538538954106 -0.000000799030 -387.538539040518 -0.000000086412 -387.538538919285 0.000000121233 -387.538538708080 0.000000211205 -387.538538650380 0.000000057700 -387.538538695190 -0.000000044809 -387.538538779330 -0.000000084141 -387.538538927648 -0.000000148317 -387.538539076679 -0.000000149031 -387.538539245768 -0.000000169088 -387.538539086616 0.000000159151 -387.538515117772 0.000023968844 -387.538516619626 -0.000001501853 -387.538516642862 -0.000000023236 -387.538516646964 -0.000000004103 -387.538516647987 -0.000000001022 -387.538516648264 -0.000000000278 -387.538516648332 -0.000000000068 -387.538516648347 -0.000000000015 -387.538516648350 -0.000000000003 -387.538516648351 -0.000000000001 -387.538516648 29 1.0019 3.830297030649e+02 -1.920888718177e+03 6.378038981313e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719372692 LenY= 68719328151 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0019 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -387.431448757312 -387.470076279922 -0.038627522610 -387.534094166867 -0.064017886945 -387.540239357692 -0.006145190825 -387.542006001739 -0.001766644047 -387.542156722606 -0.000150720867 -387.542185724926 -0.000029002319 -387.542190137651 -0.000004412725 -387.542191032193 -0.000000894542 -387.542191250106 -0.000000217912 -387.542170349649 0.000020900457 -387.542172212543 -0.000001862894 -387.542172239399 -0.000000026856 -387.542172243200 -0.000000003801 -387.542172244073 -0.000000000873 -387.542172244251 -0.000000000179 -387.542172244281 -0.000000000029 -387.542172244286 -0.000000000006 -387.542172244286 0.000000000000 -387.542172244 19 1.0033 3.830669232720e+02 -1.921652880322e+03 6.381572317528e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719372692 LenY= 68719328151 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0033 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -387.427958849389 -387.467017548394 -0.039058699004 -387.535670356294 -0.068652807901 -387.542795784398 -0.007125428104 -387.544890819633 -0.002095035235 -387.545049527999 -0.000158708366 -387.545079425749 -0.000029897750 -387.545085008808 -0.000005583059 -387.545085882575 -0.000000873766 -387.545086045203 -0.000000162629 -387.545085928165 0.000000117039 -387.545085953271 -0.000000025106 -387.545085935726 0.000000017545 -387.545085815364 0.000000120362 -387.545054474497 0.000031340868 -387.545056747459 -0.000002272962 -387.545056777614 -0.000000030155 -387.545056782241 -0.000000004627 -387.545056783691 -0.000000001450 -387.545056784039 -0.000000000349 -387.545056784115 -0.000000000076 -387.545056784122 -0.000000000006 -387.545056784129 -0.000000000008 -387.545056784129 0.000000000000 -387.545056784 24 1.0041 3.830956284929e+02 -1.922097422628e+03 6.383557439781e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719372692 LenY= 68719328151 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0041 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -387.425719307733 -387.464885668208 -0.039166360476 -387.536937995487 -0.072052327279 -387.544877346455 -0.007939350968 -387.547212934032 -0.002335587578 -387.547379094676 -0.000166160644 -387.547410749544 -0.000031654868 -387.547416883088 -0.000006133543 -387.547418015708 -0.000001132620 -387.547418265952 -0.000000250244 -387.547418277067 -0.000000011115 -387.547418330133 -0.000000053066 -387.547418320397 0.000000009736 -387.547418194463 0.000000125934 -387.547394579509 0.000023614955 -387.547397629736 -0.000003050227 -387.547397676738 -0.000000047002 -387.547397682959 -0.000000006222 -387.547397684969 -0.000000002010 -387.547397685318 -0.000000000348 -387.547397685387 -0.000000000070 -387.547397685398 -0.000000000011 -387.547397685401 -0.000000000003 -387.547397685403 -0.000000000002 -387.547397685 24 1.0047 3.831122468326e+02 -1.922071068164e+03 6.383264991790e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719372692 LenY= 68719328151 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0047 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -387.424141893487 -387.463202984360 -0.039061090873 -387.537918318022 -0.074715333662 -387.546563375175 -0.008645057153 -387.549136561695 -0.002573186520 -387.549307783010 -0.000171221314 -387.549339446563 -0.000031663554 -387.549346386060 -0.000006939497 -387.549347597120 -0.000001211060 -387.549347882832 -0.000000285712 -387.549347926382 -0.000000043550 -387.549347970138 -0.000000043756 -387.549336004148 0.000011965991 -387.549339042619 -0.000003038471 -387.549339070858 -0.000000028239 -387.549339074993 -0.000000004136 -387.549339076156 -0.000000001163 -387.549339076446 -0.000000000290 -387.549339076515 -0.000000000068 -387.549339076533 -0.000000000018 -387.549339076538 -0.000000000005 -387.549339076536 0.000000000002 -387.549339077 22 1.0051 3.831110233781e+02 -1.921534411133e+03 6.380527353750e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719372692 LenY= 68719328151 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0051 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -387.421518730871 -387.460180025545 -0.038661294673 -387.537708109754 -0.077528084209 -387.547630841957 -0.009922732203 -387.550619391281 -0.002988549323 -387.550822605503 -0.000203214223 -387.550856068397 -0.000033462893 -387.550864714887 -0.000008646490 -387.550866094022 -0.000001379135 -387.550876447619 -0.000010353597 -387.550879555351 -0.000003107731 -387.550879584237 -0.000000028886 -387.550879589212 -0.000000004975 -387.550879590786 -0.000000001574 -387.550879591268 -0.000000000482 -387.550879591412 -0.000000000144 -387.550879591427 -0.000000000015 -387.550879591434 -0.000000000007 -387.550879591 18 1.0054 3.831227082248e+02 -1.920927813548e+03 6.377385456547e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719372692 LenY= 68719328151 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0054 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -387.421648444181 -387.460020081990 -0.038371637809 -387.538954400488 -0.078934318498 -387.549044721956 -0.010090321468 -387.552111250389 -0.003066528433 -387.552290330719 -0.000179080330 -387.552323407280 -0.000033076561 -387.552332228152 -0.000008820872 -387.552333535733 -0.000001307581 -387.552333722299 -0.000000186566 -387.552343579078 -0.000009856780 -387.552346610483 -0.000003031405 -387.552346632369 -0.000000021886 -387.552346637231 -0.000000004862 -387.552346637930 -0.000000000699 -387.552346638060 -0.000000000130 -387.552346638078 -0.000000000019 -387.552346638084 -0.000000000006 -387.552346638091 -0.000000000007 -387.552346638 19 1.0057 3.830914363081e+02 -1.919828236276e+03 6.372014892669e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719372692 LenY= 68719328151 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0057 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -387.419737168228 -387.457450400272 -0.037713232044 -387.538524079638 -0.081073679366 -387.549888753882 -0.011364674244 -387.553412388920 -0.003523635038 -387.553620463189 -0.000208074269 -387.553655255341 -0.000034792152 -387.553666292037 -0.000011036696 -387.553667890413 -0.000001598376 -387.553668249180 -0.000000358766 -387.553668352872 -0.000000103693 -387.553668436620 -0.000000083747 -387.553668656570 -0.000000219950 -387.553668873289 -0.000000216719 -387.553668530695 0.000000342594 -387.553667869792 0.000000660903 -387.553671146366 -0.000003276574 -387.553674345397 -0.000003199031 -387.553674369514 -0.000000024117 -387.553674372968 -0.000000003453 -387.553674373743 -0.000000000775 -387.553674373935 -0.000000000192 -387.553674374003 -0.000000000068 -387.553674374014 -0.000000000011 -387.553674374024 -0.000000000011 -387.553674374 25 1.0059 3.830874828853e+02 -1.918704386313e+03 6.366381254064e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719372692 LenY= 68719328151 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0059 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -387.418988321932 -387.456115590951 -0.037127269018 -387.538602423489 -0.082486832539 -387.550771345955 -0.012168922466 -387.554578333347 -0.003806987392 -387.554791185846 -0.000212852499 -387.554827141275 -0.000035955429 -387.554839218905 -0.000012077631 -387.554840890116 -0.000001671210 -387.554841299043 -0.000000408928 -387.554836933652 0.000004365392 -387.554840138286 -0.000003204634 -387.554840161715 -0.000000023429 -387.554840166102 -0.000000004387 -387.554840166824 -0.000000000721 -387.554840166989 -0.000000000166 -387.554840167041 -0.000000000052 -387.554840167053 -0.000000000012 -387.554840167051 0.000000000002 -387.554840167 19 1.0061 3.830716469351e+02 -1.917565480868e+03 6.360739360175e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719372692 LenY= 68719328151 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0061 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -387.418136670020 -387.454623037883 -0.036486367864 -387.538368910100 -0.083745872217 -387.551457114258 -0.013088204158 -387.555617555994 -0.004160441736 -387.555838490285 -0.000220934290 -387.555875303657 -0.000036813372 -387.555889067857 -0.000013764200 -387.555890909410 -0.000001841553 -387.555891235888 -0.000000326478 -387.555891207320 0.000000028568 -387.555891013426 0.000000193894 -387.555878574282 0.000012439144 -387.555881961323 -0.000003387041 -387.555881985225 -0.000000023903 -387.555881988739 -0.000000003513 -387.555881989457 -0.000000000718 -387.555881989616 -0.000000000159 -387.555881989652 -0.000000000036 -387.555881989659 -0.000000000007 -387.555881989663 -0.000000000004 -387.555881990 21 1.0063 3.830594646036e+02 -1.916406198258e+03 6.354976049531e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719372692 LenY= 68719328151 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0063 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -387.417421444290 -387.453189845866 -0.035768401576 -387.537899578998 -0.084709733132 -387.551974903010 -0.014075324012 -387.556517224368 -0.004542321358 -387.556748193660 -0.000230969293 -387.556786029542 -0.000037835882 -387.556801354288 -0.000015324746 -387.556803391478 -0.000002037190 -387.556803748857 -0.000000357379 -387.556803936190 -0.000000187333 -387.556804348627 -0.000000412437 -387.556804682578 -0.000000333951 -387.556805080336 -0.000000397759 -387.556804711886 0.000000368450 -387.556803994625 0.000000717261 -387.556796702977 0.000007291648 -387.556799801150 -0.000003098173 -387.556799824861 -0.000000023711 -387.556799828836 -0.000000003974 -387.556799829803 -0.000000000967 -387.556799830049 -0.000000000246 -387.556799830116 -0.000000000068 -387.556799830134 -0.000000000018 -387.556799830135 -0.000000000001 -387.556799830 25 1.0064 3.830470593781e+02 -1.915243053267e+03 6.349199760490e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719372692 LenY= 68719328151 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0064 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -387.416895132554 -387.452099801373 -0.035204668820 -387.537589315149 -0.085489513775 -387.552449187952 -0.014859872803 -387.557305438753 -0.004856250801 -387.557530195243 -0.000224756490 -387.557568569418 -0.000038374175 -387.557585293219 -0.000016723801 -387.557587472331 -0.000002179113 -387.557587852997 -0.000000380666 -387.557586981287 0.000000871710 -387.557589975257 -0.000002993970 -387.557589996639 -0.000000021382 -387.557590001854 -0.000000005215 -387.557590002679 -0.000000000825 -387.557590002865 -0.000000000186 -387.557590002913 -0.000000000048 -387.557590002922 -0.000000000009 -387.557590002929 -0.000000000007 -387.557590003 19 1.0066 3.830332973957e+02 -1.914077969365e+03 6.343428414550e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719372692 LenY= 68719328151 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0066 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -387.416259255845 -387.450664778748 -0.034405522903 -387.536514770536 -0.085849991788 -387.552532214327 -0.016017443791 -387.557887639996 -0.005355425669 -387.558135245820 -0.000247605824 -387.558175186625 -0.000039940805 -387.558193936134 -0.000018749510 -387.558196542722 -0.000002606588 -387.558196879143 -0.000000336421 -387.558203822970 -0.000006943827 -387.558206297176 -0.000002474206 -387.558206316572 -0.000000019396 -387.558206321384 -0.000000004811 -387.558206322170 -0.000000000786 -387.558206322370 -0.000000000200 -387.558206322418 -0.000000000048 -387.558206322429 -0.000000000010 -387.558206322436 -0.000000000007 -387.558206322 19 1.0066 3.830262028491e+02 -1.912990426009e+03 6.338020301194e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719372692 LenY= 68719328151 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0066 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -387.416266776463 -387.450375879731 -0.034109103268 -387.536582648924 -0.086206769192 -387.553006137526 -0.016423488602 -387.558534191972 -0.005528054446 -387.558762688420 -0.000228496448 -387.558802609675 -0.000039921256 -387.558822205317 -0.000019595642 -387.558824884922 -0.000002679605 -387.558825208458 -0.000000323536 -387.558841292872 -0.000016084413 -387.558843155577 -0.000001862706 -387.558843174290 -0.000000018713 -387.558843178778 -0.000000004487 -387.558843179502 -0.000000000725 -387.558843179687 -0.000000000184 -387.558843179734 -0.000000000047 -387.558843179752 -0.000000000018 -387.558843179752 -0.000000000001 -387.558843180 19 1.0067 3.830128739064e+02 -1.911885427560e+03 6.332578528463e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719372692 LenY= 68719328151 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0067 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -387.416092251366 -387.449800331883 -0.033708080517 -387.536361009936 -0.086560678053 -387.553338526799 -0.016977516863 -387.559134896454 -0.005796369655 -387.559339408259 -0.000204511805 -387.559378916107 -0.000039507848 -387.559399728629 -0.000020812522 -387.559402411155 -0.000002682527 -387.559402862422 -0.000000451266 -387.559416696391 -0.000013833969 -387.559418166895 -0.000001470504 -387.559418184784 -0.000000017889 -387.559418189304 -0.000000004520 -387.559418190047 -0.000000000743 -387.559418190242 -0.000000000194 -387.559418190294 -0.000000000052 -387.559418190302 -0.000000000008 -387.559418190304 -0.000000000002 -387.559418190 19 1.0068 3.829984422491e+02 -1.910817461930e+03 6.327327049659e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719372692 LenY= 68719328151 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0068 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -387.415722878031 -387.448750101350 -0.033027223319 -387.535155659002 -0.086405557652 -387.553234325558 -0.018078666555 -387.559564109973 -0.006329784416 -387.559789597050 -0.000225487077 -387.559830652532 -0.000041055481 -387.559853380402 -0.000022727870 -387.559856558154 -0.000003177752 -387.559857186390 -0.000000628236 -387.559857482202 -0.000000295812 -387.559870506646 -0.000013024444 -387.559871823819 -0.000001317173 -387.559871841274 -0.000000017455 -387.559871844623 -0.000000003349 -387.559871845213 -0.000000000590 -387.559871845339 -0.000000000126 -387.559871845357 -0.000000000018 -387.559871845372 -0.000000000015 -387.559871845366 0.000000000007 -387.559871845 20 1.0069 3.829983319512e+02 -1.909878897072e+03 6.322638761178e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719372692 LenY= 68719328151 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0069 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -387.415666637620 -387.431484368720 -0.015817731099 -387.532530648418 -0.101046279698 -387.553881579629 -0.021350931211 -387.559980707202 -0.006099127573 -387.560178954477 -0.000198247276 -387.560220082141 -0.000041127664 -387.560240781764 -0.000020699623 -387.560243397594 -0.000002615830 -387.560243928259 -0.000000530665 -387.560258479253 -0.000014550994 -387.560260621922 -0.000002142669 -387.560260643268 -0.000000021345 -387.560260647469 -0.000000004202 -387.560260648180 -0.000000000711 -387.560260648371 -0.000000000191 -387.560260648423 -0.000000000051 -387.560260648429 -0.000000000006 -387.560260648438 -0.000000000009 -387.560260648438 0.000000000000 -387.560260648 20 1.0070 3.829826506291e+02 -1.908823209359e+03 6.317466925408e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719372692 LenY= 68719328151 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0070 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -387.415250533937 -387.430776529458 -0.015525995521 -387.530833209887 -0.100056680429 -387.553549286108 -0.022716076222 -387.560315771993 -0.006766485885 -387.560525589889 -0.000209817895 -387.560568089866 -0.000042499978 -387.560590901065 -0.000022811199 -387.560593810746 -0.000002909681 -387.560594357229 -0.000000546482 -387.560607654932 -0.000013297704 -387.560609485578 -0.000001830646 -387.560609507764 -0.000000022187 -387.560609512689 -0.000000004925 -387.560609513620 -0.000000000931 -387.560609513861 -0.000000000241 -387.560609513917 -0.000000000055 -387.560609513934 -0.000000000017 -387.560609513927 0.000000000007 -387.560609513935 -0.000000000008 -387.560609514 20 1.0071 3.829809030422e+02 -1.907917365540e+03 6.312955432358e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719372692 LenY= 68719328151 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0071 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 (Enter /opt/g16/c02-avx2/g16/l716.exe) 0.000 0.000 0.000 0.000 0.000 0.000 98.758 -0.000 100.221 -0.362 -0.000 99.351 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C C H C H C H H H H C H H H C H H H 13 13 13 13 13 13 1 13 1 13 1 1 1 1 13 1 1 1 13 1 1 1 0.02594 -0.03579 -0.03579 -0.37469 -0.01603 0.01728 -0.00366 0.01728 -0.00366 -0.03703 -0.00270 -0.00700 -0.00700 -0.00376 0.00170 0.00188 0.00121 0.00121 0.19908 -0.01375 -0.01381 -0.01375 14.57963 -20.11948 -20.11948 -210.61369 -9.01163 9.71076 -8.17105 9.71076 -8.17105 -20.81522 -6.04144 -15.64252 -15.64252 -8.41091 0.95477 4.20590 2.70541 2.70541 111.90235 -30.72405 -30.86170 -30.72406 5.20237 -7.17913 -7.17913 -75.15220 -3.21557 3.46504 -2.91563 3.46504 -2.91563 -7.42739 -2.15573 -5.58164 -5.58164 -3.00122 0.34068 1.50077 0.96536 0.96536 39.92954 -10.96310 -11.01222 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