Gaussian 16 24-Apr-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 20 20 (5D, 7F) def2SVP 84.0749 0 2 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.6689,-.1896,-.4387;.3012,-1.2523,.5579;-.8559,-1.158,-.3472;-1.9568,-.1751,-.0683;-1.2737,1.099,.4446;.0552,1.2074,-.312;1.0539,-.5105,-1.4077;.1895,-.9169,1.5967;.9033,-2.164,.4941;-.9826,-1.9185,-1.1209;-2.6981,-.5535,.6597;-2.5059,.0324,-1.0013;-1.0785,1.013,1.5256;-1.8986,1.995,.3153;-.1226,1.6021,-1.3257;.7276,1.919,.1901;2.6696,.2389,.0935;2.981,1.0227,-.6055;3.1967,-.7127,-.0327;2.5831,.5699,1.134; /u/local/apps/gaussian/16_sse4/g16 /u/local/apps/gaussian/16_sse4/l1.exe "/work/2944682.1.pod_smp.q/Gau-14119.inp" -scrdir="/work/2944682.1.pod_smp.q/" nproc=8 mem=16GB #p irc=(calcfc,maxpoints=30,maxcycle=200,stepsize=3) uwb97xd def2svp 1/6=200,10=4,18=10,26=3,38=1,39=3,42=30,44=3,172=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//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=1,18=20,25=1/1,2,3,16 1/6=200,10=4,18=10,26=3,39=3,42=30,44=3/23(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 4/5=5,16=3,69=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=1,18=20,25=1/1,2,3,16 1/6=200,18=10,26=3,39=3,42=30,44=3/23(-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 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 1 1 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 (Enter /u/local/apps/gaussian/16_sse4/l101.exe) Maximum points per path 30 Step size 0.030 bohr Integration scheme HPC Redo corrector integration Yes DWI Weight Power 2 Max correction cycles 200 Initial Hessian CalcFC Hessian evaluation All updating Hessian updating method Bofill 0.10000e-02 0.10000e-05 F 20 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. -10.29232 -10.28398 -0.96013 -0.85148 -0.81014 -0.75094 -0.70875 -0.64445 -0.63104 -0.59377 -0.54845 -0.51047 -0.50735 -0.48280 -0.47353 -0.47059 -0.44959 -0.42159 -0.41845 -0.40611 -0.40288 -0.34520 -0.22130 0.12623 0.14763 0.16095 0.16826 0.18075 0.19733 0.21003 0.21435 0.21969 0.22699 0.23373 0.24292 0.25259 0.27187 0.28275 0.30697 0.33318 0.34439 0.37597 0.38464 0.47593 0.50302 0.51975 0.52999 0.53894 0.55807 0.56977 0.58734 0.62176 0.63191 0.68157 0.69747 0.70566 0.71013 0.72061 0.72849 0.73242 0.74465 0.75602 0.75758 0.77234 0.77668 0.77998 0.78388 0.78727 0.79891 0.80389 0.81082 0.81960 0.82243 0.84567 0.85987 0.89561 0.94562 0.97726 1.01064 1.09412 1.14019 1.17013 1.20162 1.25173 1.31117 1.33792 1.37482 1.40931 1.42110 1.50034 1.52955 1.60090 1.60952 1.62386 1.63869 1.70697 1.71364 1.76275 1.78736 1.79685 1.81489 1.82864 1.83362 1.85690 1.87467 1.88587 1.90006 1.91096 1.92653 1.92878 1.94829 1.95993 1.98529 1.99689 2.01250 2.03222 2.04247 2.05907 2.08440 2.11593 2.14200 2.15616 2.17579 2.18576 2.22103 2.23460 2.26811 2.30741 2.36102 2.36902 2.39622 2.44151 2.46468 2.50621 2.51448 2.52303 2.53248 2.55618 2.62930 2.63734 2.70723 2.73639 2.76329 2.83465 2.86009 2.88928 2.92003 2.92891 2.97451 2.97995 3.00592 3.02034 3.02921 3.07326 3.12400 3.16328 3.17361 3.27612 -10.31901 -10.29981 -10.29463 -10.29399 -10.29360 -10.29217 -10.27405 -0.95419 -0.84912 -0.80547 -0.72638 -0.70513 -0.63906 -0.62522 -0.59132 -0.54502 -0.50685 -0.50404 -0.48036 -0.46621 -0.46242 -0.44510 -0.41857 -0.41464 -0.40401 -0.39811 -0.30600 0.03116 0.12835 0.14925 0.16568 0.18166 0.18781 0.19893 0.21182 0.21549 0.22344 0.22741 0.23916 0.24773 0.25410 0.27395 0.28579 0.30821 0.33389 0.34780 0.37837 0.38967 0.47754 0.50501 0.52140 0.53080 0.54228 0.57014 0.58884 0.60023 0.62380 0.64062 0.68843 0.69979 0.70714 0.71261 0.72504 0.73009 0.73700 0.74657 0.76023 0.76110 0.77455 0.77964 0.78262 0.78618 0.79183 0.80429 0.81064 0.81498 0.82051 0.82655 0.84889 0.86428 0.89981 0.94860 0.98256 1.01346 1.09901 1.14309 1.17166 1.20434 1.25667 1.31924 1.35123 1.38142 1.41256 1.42274 1.50285 1.53117 1.60019 1.61123 1.62502 1.64392 1.71162 1.71503 1.76517 1.78919 1.80132 1.81959 1.83055 1.83687 1.86153 1.87899 1.88970 1.90108 1.91221 1.92803 1.93087 1.95122 1.96137 1.98672 1.99923 2.01632 2.03708 2.04558 2.06104 2.08982 2.11942 2.16006 2.17148 2.17976 2.19768 2.22731 2.24159 2.27034 2.31415 2.36245 2.37234 2.40045 2.44619 2.47172 2.50788 2.52455 2.53968 2.54394 2.55893 2.63205 2.63859 2.70813 2.73811 2.76593 2.83579 2.87049 2.89846 2.92129 2.93331 2.97620 2.98177 3.01948 3.03284 3.03522 3.07499 3.12481 3.16426 3.17467 3.27942 -0.6361 -0.0730 -0.1377 0.6550 -48.6528 -45.2600 -44.8222 -1.3551 -0.2750 0.3606 -2.4078 0.9850 1.4228 -1.3551 -0.2750 0.3606 -12.6575 -0.6735 0.3861 1.8055 -1.0124 -2.3129 -0.2783 -0.0907 -1.9891 -0.1088 -749.4466 -323.7449 -131.5373 -9.9792 -6.3903 -8.2979 2.8453 -0.2460 0.6341 -168.4071 -138.4423 -75.9388 -1.4828 1.3584 1.1361 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.978,-.0829,-.3477;.3181,-1.2019,.4949;-.9384,-1.2397,-.296;-1.944,-.1633,-.0686;-1.2373,1.0994,.4415;.1002,1.2266,-.3037;.9993,-.463,-1.3826;.1869,-.905,1.549;.8989,-2.135,.4624;-1.0137,-1.9217,-1.1456;-2.71,-.4975,.6608;-2.4915,.0528,-1.0012;-1.054,1.0213,1.525;-1.858,1.9975,.3002;-.0933,1.579,-1.3303;.7062,2.0119,.1749;2.5319,.2241,.0557;2.9633,1.007,-.589;3.1551,-.6799,-.0387;2.5903,.5725,1.1004; 0.000000 1.548344 0.000000 2.239011 1.485182 0.000000 2.936423 2.552146 1.490528 0.000000 2.632199 2.778131 2.470755 1.534286 0.000000 1.577179 2.565719 2.676099 2.483169 1.536419 0.000000 1.102747 2.129577 2.353407 3.237245 3.281966 2.197155 0.000000 2.213386 1.102963 2.186879 2.776249 2.696731 2.825575 3.074088 0.000000 2.207583 1.099605 2.180026 3.500283 3.876243 3.539144 2.491961 1.789034 0.000000 2.825689 2.232303 1.092023 2.262108 3.419887 3.444048 2.497232 3.120270 2.507904 0.000000 3.845783 3.113348 2.145900 1.109235 2.183320 3.435137 4.235043 3.057243 3.967975 2.858031 0.000000 3.533087 3.421454 2.140083 1.102801 2.179380 2.929366 3.549232 3.820292 4.292268 2.470429 1.764346 0.000000 2.975741 2.808217 2.905428 2.176014 1.101623 2.172161 3.856596 2.291457 3.860693 3.974237 2.407513 3.063676 0.000000 3.576458 3.874191 3.417698 2.193743 1.100826 2.189430 4.129235 3.763691 4.970366 4.261806 2.661016 2.424227 1.760522 0.000000 2.208026 3.351713 3.119144 2.837742 2.162906 1.102484 2.316590 3.813022 4.241744 3.624396 3.888893 2.861618 3.063709 2.438831 0.000000 2.176071 3.252890 3.674138 3.437254 2.163628 1.101330 2.938871 3.265901 4.161308 4.491636 4.266603 3.930210 2.429467 2.567366 1.758429 0.000000 1.634501 2.669640 3.782728 4.494382 3.888735 2.654719 2.211278 3.000638 2.897775 4.314944 5.325798 5.136209 3.956354 4.740923 3.263223 2.558054 0.000000 2.277667 3.612630 4.511837 5.071750 4.326228 2.885686 2.578400 3.991933 3.903760 4.970294 6.001008 5.552945 4.539582 5.001740 3.196829 2.586091 1.102177 0.000000 2.278463 2.933503 4.139532 5.125274 4.763358 3.610709 2.549595 3.373669 2.731038 4.488433 5.909414 5.774641 4.801555 5.693350 4.162059 3.645274 1.101971 1.784697 0.000000 2.264067 2.945790 4.205403 4.740055 3.919520 2.932581 3.125524 2.856669 3.255459 4.924852 5.425052 5.523696 3.696269 4.739053 3.758062 2.545242 1.102792 1.783830 1.784611 0.000000 4.4163707 2.1636675 1.6635725 Grimme-D2 -0.0132186521 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= 170 170 170 170 170 MxSgAt= 20 MxSgA2= 20. 0 forward 84.0749 0 2 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.6689,-.1896,-.4387;.3012,-1.2523,.5579;-.8559,-1.158,-.3472;-1.9568,-.1751,-.0683;-1.2737,1.099,.4446;.0552,1.2074,-.312;1.0539,-.5105,-1.4077;.1895,-.9169,1.5967;.9033,-2.164,.4941;-.9826,-1.9185,-1.1209;-2.6981,-.5535,.6597;-2.5059,.0324,-1.0013;-1.0785,1.013,1.5256;-1.8986,1.995,.3153;-.1226,1.6021,-1.3257;.7276,1.919,.1901;2.6696,.2389,.0935;2.981,1.0227,-.6055;3.1967,-.7127,-.0327;2.5831,.5699,1.134; 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.6689,-.1896,-.4388;.3012,-1.2523,.5579;-.8559,-1.158,-.3472;-1.9568,-.1751,-.0683;-1.2737,1.099,.4446;.0552,1.2075,-.312;1.0539,-.5105,-1.4077;.1895,-.9169,1.5967;.9033,-2.164,.4941;-.9826,-1.9185,-1.1209;-2.6981,-.5535,.6597;-2.5059,.0324,-1.0013;-1.0785,1.013,1.5256;-1.8986,1.995,.3153;-.1226,1.6021,-1.3257;.7276,1.919,.1901;2.6696,.2389,.0934;2.981,1.0227,-.6055;3.1967,-.7127,-.0327;2.5831,.5699,1.134; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0132279046 1 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.6828,-.1788,-.4373;.326,-1.2388,.564;-.8284,-1.141,-.3442;-1.9327,-.161,-.0638;-1.2499,1.1132,.4491;.0792,1.2214,-.3076;1.0849,-.4951,-1.4007;.2141,-.9034,1.6026;.9279,-2.1504,.4994;-.9575,-1.9041,-1.1152;-2.6735,-.5402,.6639;-2.4815,.0464,-.997;-1.0545,1.0271,1.53;-1.8748,2.0094,.3199;-.0983,1.6167,-1.3211;.7528,1.9318,.1949;2.6986,.2539,.0992;3.004,1.0373,-.6023;3.2204,-.6998,-.0288;2.606,.584,1.139; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0132372265 2 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.6728,-.182,-.4402;.3268,-1.2394,.5659;-.8248,-1.138,-.3457;-1.9326,-.1609,-.0636;-1.25,1.1135,.4492;.0792,1.2212,-.3075;1.0919,-.4937,-1.3976;.2147,-.904,1.6043;.9286,-2.1508,.5003;-.9564,-1.9039,-1.1138;-2.6729,-.5411,.6638;-2.4811,.0463,-.997;-1.0547,1.0273,1.5301;-1.8749,2.0096,.3201;-.098,1.6173,-1.3208;.754,1.9303,.1954;2.7036,.2549,.1006;3.003,1.0378,-.6035;3.2202,-.701,-.0291;2.6048,.584,1.1397; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0132467362 3 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.6628,-.1853,-.443;.3276,-1.24,.5678;-.8214,-1.1351,-.3472;-1.9324,-.1609,-.0634;-1.2502,1.1137,.4493;.0792,1.221,-.3074;1.0986,-.4923,-1.3943;.2151,-.9045,1.6059;.9293,-2.1513,.5012;-.9553,-1.9037,-1.1123;-2.6723,-.5419,.6637;-2.4808,.0462,-.997;-1.0548,1.0275,1.5303;-1.875,2.0099,.3204;-.0977,1.6179,-1.3205;.7554,1.9286,.1959;2.7086,.2558,.102;3.0019,1.0382,-.6046;3.2199,-.7022,-.0294;2.6036,.584,1.1404; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0132562967 4 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.6529,-.1885,-.446;.3285,-1.2405,.5697;-.8179,-1.1322,-.3487;-1.9323,-.1609,-.0631;-1.2504,1.114,.4495;.0792,1.2208,-.3073;1.1052,-.4909,-1.3908;.2156,-.905,1.6076;.9301,-2.1517,.5021;-.9543,-1.9035,-1.1109;-2.6716,-.5428,.6636;-2.4804,.0461,-.9969;-1.055,1.0277,1.5304;-1.8752,2.0102,.3206;-.0974,1.6185,-1.3202;.7568,1.9268,.1964;2.7136,.2568,.1034;3.0009,1.0387,-.6057;3.2196,-.7035,-.0298;2.6024,.584,1.1411; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0132658904 5 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.6429,-.1918,-.4489;.3294,-1.2411,.5716;-.8145,-1.1292,-.3503;-1.9321,-.1608,-.0629;-1.2506,1.1142,.4496;.0791,1.2205,-.3072;1.1116,-.4895,-1.3871;.216,-.9054,1.6093;.9308,-2.1521,.503;-.9533,-1.9033,-1.1094;-2.671,-.5438,.6635;-2.4801,.0459,-.9968;-1.0551,1.0279,1.5306;-1.8754,2.0105,.3208;-.0971,1.6192,-1.3199;.7583,1.9249,.1968;2.7186,.2578,.1049;2.9998,1.0391,-.6068;3.2193,-.7047,-.0301;2.6013,.5839,1.1418; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0132755000 6 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.633,-.1951,-.4519;.3303,-1.2416,.5735;-.8112,-1.1263,-.3519;-1.932,-.1608,-.0627;-1.2508,1.1145,.4497;.079,1.2203,-.3071;1.1177,-.4882,-1.3832;.2164,-.9059,1.611;.9316,-2.1525,.504;-.9524,-1.9031,-1.1079;-2.6702,-.5449,.6634;-2.4798,.0458,-.9968;-1.0552,1.0281,1.5307;-1.8756,2.0107,.3211;-.0968,1.6199,-1.3195;.7599,1.9227,.1973;2.7237,.2587,.1063;2.9988,1.0395,-.6079;3.219,-.7059,-.0305;2.6001,.5839,1.1425; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0132851091 7 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.6231,-.1983,-.4549;.3312,-1.2421,.5755;-.8079,-1.1234,-.3536;-1.9318,-.1608,-.0625;-1.251,1.1148,.4499;.0788,1.22,-.307;1.1236,-.4869,-1.3792;.2167,-.9062,1.6127;.9324,-2.1529,.5049;-.9515,-1.903,-1.1064;-2.6695,-.546,.6633;-2.4794,.0457,-.9967;-1.0554,1.0283,1.5309;-1.8758,2.011,.3213;-.0966,1.6207,-1.3191;.7616,1.9204,.1978;2.7289,.2597,.1078;2.9978,1.04,-.6089;3.2188,-.707,-.0308;2.599,.5838,1.1431; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0132947003 8 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.6133,-.2016,-.4579;.3321,-1.2425,.5775;-.8046,-1.1205,-.3553;-1.9316,-.1607,-.0622;-1.2512,1.1152,.4501;.0786,1.2197,-.3069;1.1291,-.4856,-1.3751;.217,-.9065,1.6144;.9332,-2.1532,.5058;-.9506,-1.9028,-1.1049;-2.6687,-.5473,.6631;-2.4792,.0457,-.9966;-1.0555,1.0286,1.531;-1.876,2.0113,.3215;-.0963,1.6216,-1.3186;.7634,1.9178,.1983;2.7342,.2607,.1092;2.9969,1.0404,-.6099;3.2186,-.7082,-.0311;2.5978,.5838,1.1438; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0133042554 9 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.6035,-.2049,-.461;.3329,-1.243,.5795;-.8014,-1.1177,-.357;-1.9314,-.1607,-.062;-1.2515,1.1155,.4503;.0784,1.2193,-.3067;1.1343,-.4844,-1.371;.2173,-.9067,1.6161;.9341,-2.1534,.5066;-.9498,-1.9027,-1.1033;-2.6678,-.5486,.663;-2.4789,.0456,-.9964;-1.0557,1.0288,1.5312;-1.8764,2.0116,.3217;-.096,1.6226,-1.3182;.7653,1.9151,.1988;2.7395,.2618,.1107;2.996,1.0408,-.6109;3.2185,-.7093,-.0314;2.5967,.5837,1.1445; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0133137544 10 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.5938,-.2081,-.4641;.3338,-1.2434,.5815;-.7983,-1.1148,-.3587;-1.9312,-.1606,-.0618;-1.2517,1.1159,.4505;.0781,1.219,-.3066;1.1391,-.4832,-1.3667;.2175,-.9068,1.6178;.935,-2.1536,.5075;-.949,-1.9026,-1.1018;-2.6669,-.55,.6629;-2.4787,.0455,-.9963;-1.0559,1.0292,1.5314;-1.8767,2.0119,.3219;-.0958,1.6236,-1.3176;.7673,1.912,.1994;2.745,.2628,.1122;2.9952,1.0413,-.6119;3.2185,-.7105,-.0316;2.5957,.5836,1.1452; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0133231706 11 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.5841,-.2114,-.4673;.3347,-1.2438,.5836;-.7953,-1.1121,-.3605;-1.931,-.1606,-.0615;-1.252,1.1163,.4507;.0778,1.2185,-.3065;1.1436,-.4822,-1.3625;.2177,-.9069,1.6195;.9359,-2.1538,.5084;-.9483,-1.9026,-1.1003;-2.666,-.5515,.6628;-2.4785,.0454,-.9961;-1.0561,1.0295,1.5316;-1.8771,2.0122,.3221;-.0956,1.6247,-1.3171;.7695,1.9087,.1999;2.7506,.2639,.1138;2.9945,1.0417,-.6129;3.2185,-.7116,-.0319;2.5947,.5835,1.1458; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0133324673 12 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.5744,-.2146,-.4705;.3355,-1.2442,.5856;-.7923,-1.1093,-.3624;-1.9308,-.1605,-.0613;-1.2524,1.1167,.4509;.0774,1.2181,-.3064;1.1476,-.4812,-1.3583;.2178,-.9068,1.6212;.9369,-2.1539,.5093;-.9476,-1.9025,-1.0988;-2.6649,-.5532,.6627;-2.4783,.0453,-.9958;-1.0563,1.0299,1.5318;-1.8775,2.0125,.3223;-.0953,1.626,-1.3164;.7717,1.9051,.2005;2.7563,.2649,.1154;2.9938,1.0422,-.6138;3.2186,-.7127,-.0321;2.5937,.5834,1.1465; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0133415980 13 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.5649,-.2177,-.4737;.3363,-1.2445,.5877;-.7895,-1.1067,-.3642;-1.9306,-.1605,-.061;-1.2527,1.1172,.4512;.077,1.2176,-.3063;1.1512,-.4803,-1.3541;.2178,-.9066,1.6228;.9379,-2.1539,.5103;-.9471,-1.9025,-1.0973;-2.6638,-.5549,.6626;-2.4782,.0453,-.9956;-1.0566,1.0304,1.5321;-1.878,2.0128,.3225;-.0951,1.6273,-1.3158;.7741,1.9012,.2011;2.7622,.266,.117;2.9933,1.0426,-.6147;3.2189,-.7137,-.0323;2.5929,.5833,1.1472; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0133505105 14 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.5554,-.2209,-.477;.3371,-1.2448,.5897;-.7869,-1.1041,-.3661;-1.9303,-.1604,-.0608;-1.2531,1.1177,.4514;.0764,1.217,-.3062;1.1543,-.4796,-1.3501;.2178,-.9063,1.6245;.9389,-2.1539,.5112;-.9466,-1.9026,-1.0958;-2.6627,-.5567,.6625;-2.4781,.0452,-.9953;-1.0569,1.0309,1.5323;-1.8786,2.0131,.3227;-.0949,1.6288,-1.315;.7765,1.897,.2018;2.7683,.2672,.1186;2.9928,1.043,-.6155;3.2193,-.7148,-.0324;2.5921,.5832,1.1478; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0133591559 15 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.5461,-.2239,-.4804;.3378,-1.245,.5918;-.7844,-1.1016,-.368;-1.9301,-.1604,-.0605;-1.2535,1.1182,.4517;.0758,1.2164,-.3062;1.157,-.479,-1.3462;.2177,-.9058,1.6261;.94,-2.1537,.5122;-.9462,-1.9027,-1.0944;-2.6615,-.5587,.6625;-2.4781,.0452,-.9949;-1.0573,1.0314,1.5326;-1.8792,2.0135,.3229;-.0948,1.6305,-1.3142;.7791,1.8924,.2025;2.7747,.2684,.1204;2.9925,1.0435,-.6163;3.2198,-.7157,-.0326;2.5914,.583,1.1485; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0133674872 16 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.5369,-.2269,-.4839;.3385,-1.2452,.5938;-.7821,-1.0993,-.3698;-1.9299,-.1603,-.0602;-1.254,1.1188,.4521;.0752,1.2157,-.3061;1.1592,-.4785,-1.3425;.2176,-.9051,1.6276;.9411,-2.1534,.5133;-.946,-1.903,-1.093;-2.6602,-.5607,.6624;-2.4782,.0452,-.9945;-1.0577,1.0321,1.5329;-1.8799,2.0138,.323;-.0946,1.6323,-1.3133;.7818,1.8875,.2032;2.7814,.2696,.1222;2.9924,1.044,-.617;3.2205,-.7167,-.0326;2.5908,.5829,1.1492; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0133754310 17 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.5279,-.2298,-.4874;.3391,-1.2453,.5958;-.7802,-1.0972,-.3717;-1.9297,-.1603,-.0599;-1.2546,1.1194,.4525;.0744,1.215,-.3061;1.1608,-.4782,-1.3391;.2173,-.9042,1.629;.9422,-2.1531,.5144;-.946,-1.9033,-1.0916;-2.6589,-.5628,.6624;-2.4784,.0452,-.994;-1.0581,1.0328,1.5333;-1.8807,2.0142,.3232;-.0945,1.6343,-1.3123;.7846,1.8822,.2041;2.7885,.2709,.1241;2.9924,1.0444,-.6177;3.2214,-.7176,-.0327;2.5903,.5827,1.1499; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0133828687 18 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.5192,-.2326,-.491;.3396,-1.2453,.5977;-.7785,-1.0953,-.3736;-1.9295,-.1602,-.0596;-1.2551,1.12,.4529;.0736,1.2142,-.3061;1.162,-.478,-1.3361;.217,-.9031,1.6304;.9433,-2.1525,.5156;-.9462,-1.9037,-1.0903;-2.6576,-.565,.6625;-2.4787,.0453,-.9934;-1.0587,1.0336,1.5337;-1.8815,2.0145,.3233;-.0944,1.6365,-1.3113;.7875,1.8765,.205;2.7959,.2722,.126;2.9925,1.0449,-.6184;3.2225,-.7186,-.0327;2.59,.5825,1.1507; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0133896422 19 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.5107,-.2352,-.4947;.3399,-1.2452,.5995;-.7772,-1.0937,-.3754;-1.9294,-.1602,-.0592;-1.2558,1.1206,.4533;.0726,1.2133,-.3061;1.1626,-.4779,-1.3335;.2165,-.9017,1.6315;.9444,-2.1519,.5169;-.9467,-1.9043,-1.089;-2.6563,-.5672,.6626;-2.4791,.0454,-.9928;-1.0593,1.0344,1.5342;-1.8824,2.0149,.3233;-.0944,1.6389,-1.3101;.7903,1.8705,.2059;2.8038,.2736,.1281;2.9929,1.0454,-.619;3.2239,-.7194,-.0327;2.5899,.5823,1.1514; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0133955154 20 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.5026,-.2376,-.4984;.3402,-1.245,.6011;-.7763,-1.0923,-.3771;-1.9294,-.1602,-.0588;-1.2565,1.1212,.4538;.0716,1.2123,-.3062;1.1628,-.4779,-1.3314;.216,-.9,1.6325;.9455,-2.151,.5182;-.9476,-1.9052,-1.0878;-2.6551,-.5693,.6628;-2.4797,.0455,-.992;-1.06,1.0354,1.5346;-1.8834,2.0152,.3233;-.0943,1.6415,-1.3089;.7932,1.8641,.207;2.8122,.2751,.1303;2.9936,1.0459,-.6195;3.2256,-.7203,-.0326;2.5899,.5821,1.1522; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0134001840 21 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.4951,-.2398,-.5022;.3402,-1.2446,.6025;-.7759,-1.0914,-.3787;-1.9295,-.1602,-.0584;-1.2573,1.1218,.4544;.0704,1.2113,-.3063;1.1625,-.4781,-1.3299;.2153,-.898,1.6332;.9464,-2.15,.5196;-.9488,-1.9062,-1.0867;-2.6539,-.5714,.663;-2.4805,.0456,-.9912;-1.0608,1.0364,1.5352;-1.8844,2.0156,.3232;-.0944,1.6443,-1.3076;.7961,1.8575,.2081;2.8211,.2767,.1326;2.9946,1.0464,-.6199;3.2277,-.721,-.0325;2.5903,.5818,1.153; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0134034131 22 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.488,-.2418,-.5059;.3401,-1.2441,.6036;-.776,-1.0908,-.3802;-1.9297,-.1602,-.0579;-1.2582,1.1224,.4549;.0692,1.2102,-.3065;1.1618,-.4784,-1.329;.2144,-.8956,1.6336;.9473,-2.1488,.5211;-.9505,-1.9075,-1.0855;-2.653,-.5734,.6635;-2.4815,.0458,-.9902;-1.0618,1.0376,1.5357;-1.8856,2.0159,.3231;-.0945,1.6472,-1.3062;.7988,1.8507,.2093;2.8304,.2783,.1351;2.996,1.0469,-.6201;3.2302,-.7216,-.0323;2.5911,.5815,1.1539; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0134051116 23 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.4816,-.2436,-.5096;.3397,-1.2434,.6045;-.7766,-1.0905,-.3815;-1.9302,-.1603,-.0574;-1.2592,1.1229,.4555;.0679,1.2091,-.3067;1.1609,-.4787,-1.3287;.2135,-.893,1.6337;.9479,-2.1475,.5226;-.9526,-1.909,-1.0843;-2.6523,-.5752,.664;-2.4828,.046,-.9891;-1.0628,1.0387,1.5363;-1.8867,2.0161,.3229;-.0946,1.6502,-1.3047;.8013,1.844,.2105;2.8402,.2799,.1376;2.9979,1.0475,-.6202;3.2332,-.7221,-.032;2.5922,.5813,1.1548; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0134052690 24 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.4758,-.2452,-.5133;.3392,-1.2425,.605;-.7776,-1.0906,-.3826;-1.9308,-.1604,-.0567;-1.2602,1.1234,.456;.0666,1.208,-.3069;1.1596,-.4791,-1.3289;.2125,-.89,1.6335;.9484,-2.146,.524;-.9551,-1.9107,-1.0831;-2.6519,-.5767,.6647;-2.4842,.0462,-.988;-1.0639,1.0399,1.5369;-1.8879,2.0163,.3226;-.0948,1.6533,-1.3033;.8035,1.8375,.2118;2.8503,.2816,.1402;3.0002,1.0481,-.6202;3.2366,-.7226,-.0316;2.5937,.581,1.1557; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0134038232 25 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.4706,-.2466,-.5168;.3385,-1.2415,.6052;-.779,-1.091,-.3835;-1.9316,-.1605,-.0561;-1.2612,1.1237,.4566;.0653,1.2069,-.3072;1.1582,-.4795,-1.3296;.2115,-.8869,1.6329;.9486,-2.1445,.5255;-.958,-1.9126,-1.0818;-2.6519,-.5779,.6656;-2.4859,.0463,-.9868;-1.065,1.0411,1.5375;-1.889,2.0164,.3223;-.095,1.6563,-1.3019;.8054,1.8312,.213;2.8608,.2834,.1428;3.0029,1.0487,-.62;3.2403,-.7229,-.0312;2.5957,.5808,1.1566; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0134007479 26 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.4659,-.2479,-.5202;.3377,-1.2404,.6052;-.7807,-1.0916,-.3842;-1.9326,-.1607,-.0554;-1.2623,1.124,.4571;.064,1.2059,-.3075;1.1566,-.48,-1.3307;.2104,-.8836,1.632;.9486,-2.1429,.5268;-.9612,-1.9146,-1.0804;-2.652,-.5789,.6666;-2.4878,.0465,-.9855;-1.0662,1.0422,1.5381;-1.8902,2.0165,.3219;-.0954,1.6593,-1.3005;.807,1.8253,.2143;2.8714,.2851,.1455;3.0059,1.0493,-.6196;3.2443,-.7232,-.0308;2.598,.5805,1.1576; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0133962935 27 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.4617,-.249,-.5235;.3367,-1.2393,.6049;-.7826,-1.0923,-.3848;-1.9338,-.1609,-.0546;-1.2634,1.1241,.4575;.0626,1.2048,-.3079;1.1549,-.4805,-1.3321;.2094,-.8801,1.6309;.9483,-2.1414,.528;-.9645,-1.9168,-1.0789;-2.6525,-.5796,.6678;-2.4899,.0466,-.9841;-1.0675,1.0432,1.5386;-1.8913,2.0165,.3215;-.0957,1.6621,-1.2992;.8083,1.8197,.2155;2.8821,.2868,.1482;3.0093,1.05,-.6191;3.2487,-.7233,-.0303;2.6008,.5802,1.1586; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0133906612 28 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.4578,-.2501,-.5267;.3356,-1.238,.6043;-.7847,-1.093,-.3853;-1.9352,-.1611,-.0538;-1.2645,1.1242,.4579;.0613,1.2038,-.3082;1.1531,-.481,-1.3337;.2085,-.8767,1.6296;.9478,-2.1399,.529;-.968,-1.9189,-1.0774;-2.6531,-.5802,.6691;-2.4922,.0466,-.9827;-1.0687,1.0442,1.539;-1.8924,2.0164,.321;-.0962,1.6647,-1.298;.8093,1.8147,.2166;2.893,.2885,.1509;3.0131,1.0506,-.6185;3.2533,-.7234,-.0298;2.6038,.5799,1.1596; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0133837256 29 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.4543,-.251,-.5297;.3345,-1.2368,.6037;-.7869,-1.0938,-.3857;-1.9367,-.1614,-.0529;-1.2657,1.1242,.4583;.06,1.2029,-.3086;1.1512,-.4815,-1.3356;.2076,-.8732,1.6282;.9471,-2.1385,.5299;-.9716,-1.9211,-1.0757;-2.654,-.5806,.6706;-2.4946,.0466,-.9812;-1.0699,1.045,1.5394;-1.8935,2.0163,.3206;-.0967,1.6672,-1.2969;.81,1.8099,.2176;2.9039,.2902,.1536;3.0171,1.0513,-.6177;3.2582,-.7234,-.0292;2.6073,.5797,1.1606; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0133755263 30 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.451,-.2519,-.5327;.3333,-1.2356,.6029;-.7893,-1.0946,-.3859;-1.9384,-.1616,-.052;-1.2669,1.1241,.4586;.0587,1.202,-.3091;1.1493,-.482,-1.3376;.2069,-.8697,1.6267;.9462,-2.1372,.5307;-.9752,-1.9232,-1.074;-2.6549,-.581,.6721;-2.4973,.0464,-.9797;-1.0712,1.0458,1.5398;-1.8946,2.0162,.3202;-.0973,1.6695,-1.2959;.8105,1.8055,.2185;2.9149,.2919,.1564;3.0215,1.052,-.6168;3.2634,-.7233,-.0286;2.6111,.5794,1.1617; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0132093797 1 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.7029,-.1723,-.4316;.3245,-1.2376,.5604;-.8355,-1.1468,-.3415;-1.9329,-.161,-.0642;-1.2495,1.1128,.4488;.0792,1.2217,-.3078;1.0708,-.4977,-1.4061;.2129,-.9023,1.5995;.9266,-2.1495,.4974;-.9598,-1.9047,-1.1179;-2.6747,-.5387,.6641;-2.4822,.0466,-.997;-1.0544,1.0269,1.5298;-1.8745,2.0088,.3194;-.0989,1.6156,-1.3216;.7504,1.9345,.1939;2.6886,.252,.0963;3.006,1.0363,-.6001;3.2209,-.6974,-.0281;2.6082,.584,1.1375; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0132002083 2 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.713,-.1691,-.4287;.3237,-1.2369,.5586;-.8391,-1.1497,-.3402;-1.9331,-.1611,-.0644;-1.2494,1.1126,.4487;.0792,1.2218,-.3079;1.0639,-.4989,-1.4086;.2123,-.9019,1.5979;.9259,-2.149,.4964;-.9611,-1.9052,-1.1192;-2.6753,-.538,.6642;-2.4826,.0467,-.997;-1.0544,1.0269,1.5296;-1.8744,2.0085,.3191;-.0992,1.6151,-1.3218;.7493,1.9358,.1935;2.6837,.2511,.0949;3.007,1.0358,-.599;3.221,-.6962,-.0278;2.6092,.584,1.1367; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0131912994 3 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.723,-.1659,-.4259;.3231,-1.2362,.5568;-.8427,-1.1527,-.3389;-1.9332,-.1611,-.0646;-1.2492,1.1124,.4486;.0793,1.222,-.3079;1.0569,-.4999,-1.4106;.2116,-.9014,1.5964;.9252,-2.1486,.4954;-.9624,-1.9056,-1.1204;-2.6759,-.5373,.6643;-2.483,.0468,-.997;-1.0543,1.0269,1.5295;-1.8743,2.0083,.3187;-.0994,1.6146,-1.3221;.7482,1.9371,.193;2.6787,.2502,.0935;3.0078,1.0353,-.5979;3.221,-.695,-.0275;2.6102,.5839,1.1359; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0131825599 4 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.7331,-.1627,-.4231;.3224,-1.2355,.555;-.8463,-1.1556,-.3376;-1.9333,-.1612,-.0648;-1.2491,1.1122,.4484;.0793,1.2221,-.308;1.0499,-.5009,-1.4124;.2109,-.901,1.5948;.9245,-2.1481,.4943;-.9638,-1.906,-1.1216;-2.6765,-.5366,.6644;-2.4834,.047,-.997;-1.0543,1.0268,1.5294;-1.8742,2.008,.3184;-.0996,1.614,-1.3223;.7471,1.9383,.1925;2.6738,.2492,.0921;3.0086,1.0347,-.5968;3.221,-.6939,-.0272;2.6111,.5838,1.1351; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0131740104 5 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.7432,-.1595,-.4202;.3218,-1.2347,.5531;-.85,-1.1586,-.3363;-1.9335,-.1612,-.0649;-1.2489,1.112,.4483;.0793,1.2222,-.308;1.0431,-.5017,-1.4139;.2101,-.9006,1.5933;.9237,-2.1477,.4933;-.9653,-1.9065,-1.1228;-2.6772,-.5358,.6644;-2.4839,.0471,-.997;-1.0542,1.0267,1.5293;-1.8741,2.0077,.318;-.0999,1.6135,-1.3225;.7461,1.9396,.192;2.6688,.2483,.0907;3.0092,1.0341,-.5957;3.2208,-.6927,-.027;2.6119,.5837,1.1342; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0131656752 6 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.7532,-.1563,-.4174;.3212,-1.2339,.5513;-.8537,-1.1616,-.335;-1.9336,-.1613,-.0651;-1.2487,1.1117,.4481;.0794,1.2223,-.3081;1.0365,-.5024,-1.4151;.2093,-.9002,1.5917;.923,-2.1473,.4923;-.9667,-1.907,-1.124;-2.6779,-.535,.6645;-2.4843,.0472,-.997;-1.0542,1.0267,1.5292;-1.8739,2.0074,.3177;-.1001,1.6129,-1.3227;.745,1.941,.1915;2.6638,.2474,.0892;3.0097,1.0335,-.5947;3.2204,-.6916,-.0268;2.6126,.5836,1.1332; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0131575761 7 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.7633,-.1531,-.4146;.3207,-1.2331,.5494;-.8574,-1.1646,-.3337;-1.9338,-.1614,-.0653;-1.2485,1.1115,.448;.0795,1.2224,-.3081;1.0301,-.503,-1.416;.2084,-.8999,1.5902;.9222,-2.1469,.4913;-.9683,-1.9075,-1.1252;-2.6786,-.5342,.6645;-2.4847,.0474,-.997;-1.0541,1.0266,1.5291;-1.8738,2.0072,.3173;-.1002,1.6123,-1.3229;.7439,1.9424,.191;2.6589,.2464,.0878;3.0101,1.0328,-.5937;3.2199,-.6905,-.0266;2.6132,.5834,1.1323; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0131497358 8 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.7733,-.15,-.4117;.3202,-1.2322,.5475;-.8611,-1.1677,-.3325;-1.934,-.1614,-.0655;-1.2483,1.1113,.4479;.0797,1.2225,-.3081;1.024,-.5034,-1.4166;.2075,-.8996,1.5887;.9213,-2.1464,.4903;-.9699,-1.908,-1.1263;-2.6794,-.5334,.6646;-2.4851,.0475,-.997;-1.0541,1.0266,1.529;-1.8736,2.0069,.3169;-.1004,1.6117,-1.3232;.7428,1.9439,.1905;2.6539,.2455,.0864;3.0103,1.0321,-.5927;3.2193,-.6894,-.0265;2.6136,.5832,1.1312; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0131421781 9 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.7833,-.1468,-.4089;.3197,-1.2312,.5455;-.8649,-1.1707,-.3312;-1.9342,-.1615,-.0656;-1.2481,1.111,.4477;.0798,1.2225,-.3081;1.0181,-.5036,-1.417;.2066,-.8994,1.5871;.9205,-2.146,.4893;-.9715,-1.9086,-1.1275;-2.6801,-.5325,.6646;-2.4855,.0477,-.997;-1.0541,1.0265,1.5289;-1.8734,2.0066,.3165;-.1005,1.611,-1.3234;.7417,1.9455,.19;2.6489,.2446,.085;3.0104,1.0313,-.5918;3.2185,-.6884,-.0264;2.614,.583,1.1301; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0131349263 10 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.7933,-.1437,-.406;.3193,-1.2302,.5436;-.8686,-1.1738,-.3299;-1.9344,-.1615,-.0658;-1.2479,1.1107,.4475;.0801,1.2226,-.3081;1.0126,-.5036,-1.417;.2057,-.8992,1.5856;.9195,-2.1456,.4883;-.9732,-1.9092,-1.1286;-2.681,-.5315,.6646;-2.4859,.0479,-.997;-1.054,1.0264,1.5287;-1.8731,2.0063,.316;-.1006,1.6103,-1.3236;.7405,1.9472,.1895;2.6438,.2436,.0835;3.0103,1.0305,-.5909;3.2175,-.6874,-.0264;2.6142,.5827,1.129; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0131280034 11 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.8033,-.1406,-.4032;.3189,-1.2292,.5415;-.8723,-1.1769,-.3285;-1.9346,-.1616,-.0659;-1.2477,1.1104,.4474;.0804,1.2227,-.3081;1.0075,-.5034,-1.4168;.2047,-.8991,1.584;.9186,-2.1452,.4873;-.9749,-1.9098,-1.1297;-2.6819,-.5305,.6646;-2.4863,.0481,-.997;-1.054,1.0263,1.5286;-1.8729,2.006,.3156;-.1007,1.6095,-1.3239;.7393,1.9491,.189;2.6387,.2427,.0821;3.0099,1.0297,-.5901;3.2164,-.6865,-.0264;2.6142,.5824,1.1278; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0131214309 12 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.8132,-.1375,-.4003;.3185,-1.2281,.5395;-.876,-1.18,-.3272;-1.9349,-.1616,-.0661;-1.2474,1.1101,.4472;.0807,1.2228,-.308;1.0027,-.5031,-1.4164;.2037,-.8991,1.5824;.9176,-2.1448,.4863;-.9767,-1.9104,-1.1308;-2.6828,-.5294,.6646;-2.4868,.0483,-.997;-1.054,1.0262,1.5285;-1.8726,2.0057,.3151;-.1007,1.6087,-1.3241;.738,1.9511,.1884;2.6336,.2417,.0807;3.0094,1.0288,-.5893;3.215,-.6855,-.0265;2.6142,.5821,1.1266; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0131152295 13 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.8231,-.1344,-.3974;.3182,-1.227,.5374;-.8796,-1.1831,-.3258;-1.9352,-.1617,-.0662;-1.2472,1.1098,.447;.0811,1.2229,-.308;.9984,-.5025,-1.4157;.2026,-.8991,1.5808;.9166,-2.1444,.4853;-.9785,-1.911,-1.1319;-2.6838,-.5283,.6645;-2.4872,.0485,-.9971;-1.054,1.0261,1.5284;-1.8722,2.0054,.3145;-.1008,1.6078,-1.3244;.7367,1.9532,.1879;2.6284,.2408,.0792;3.0087,1.0279,-.5886;3.2135,-.6847,-.0267;2.6139,.5818,1.1253; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0131094185 14 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.833,-.1313,-.3945;.3179,-1.2258,.5352;-.8832,-1.1863,-.3244;-1.9355,-.1618,-.0664;-1.2469,1.1094,.4468;.0816,1.2229,-.3079;.9945,-.5018,-1.4148;.2016,-.8991,1.5792;.9156,-2.144,.4842;-.9803,-1.9116,-1.1329;-2.6848,-.5271,.6644;-2.4876,.0487,-.9971;-1.054,1.026,1.5282;-1.8719,2.0051,.314;-.1007,1.6068,-1.3246;.7353,1.9555,.1873;2.6232,.2398,.0777;3.0078,1.027,-.588;3.2117,-.6839,-.0269;2.6136,.5814,1.124; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0131040157 15 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.8428,-.1282,-.3916;.3176,-1.2246,.5331;-.8869,-1.1894,-.3229;-1.9358,-.1618,-.0665;-1.2466,1.109,.4466;.0821,1.223,-.3078;.991,-.5008,-1.4137;.2006,-.8993,1.5776;.9145,-2.1436,.4832;-.9822,-1.9122,-1.134;-2.6858,-.5258,.6644;-2.488,.049,-.9971;-1.054,1.0259,1.5281;-1.8714,2.0048,.3134;-.1007,1.6058,-1.3249;.7339,1.9579,.1868;2.6179,.2389,.0763;3.0066,1.026,-.5875;3.2097,-.6831,-.0271;2.613,.581,1.1227; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0130990371 16 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.8525,-.1252,-.3887;.3173,-1.2233,.5308;-.8904,-1.1926,-.3215;-1.9362,-.1619,-.0667;-1.2462,1.1086,.4464;.0827,1.2232,-.3077;.9881,-.4997,-1.4124;.1995,-.8994,1.576;.9134,-2.1432,.4822;-.984,-1.9128,-1.135;-2.687,-.5245,.6643;-2.4884,.0492,-.9972;-1.054,1.0258,1.528;-1.871,2.0044,.3128;-.1006,1.6047,-1.3252;.7324,1.9604,.1862;2.6125,.2379,.0748;3.0053,1.0249,-.587;3.2076,-.6824,-.0275;2.6124,.5805,1.1213; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0130944974 17 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.8622,-.1221,-.3858;.3171,-1.222,.5286;-.894,-1.1958,-.32;-1.9365,-.162,-.0668;-1.2459,1.1082,.4462;.0834,1.2233,-.3075;.9856,-.4983,-1.4109;.1984,-.8997,1.5743;.9123,-2.1428,.4811;-.9859,-1.9135,-1.136;-2.6881,-.5231,.6642;-2.4888,.0495,-.9973;-1.054,1.0256,1.5278;-1.8705,2.0041,.3122;-.1004,1.6035,-1.3255;.7308,1.9631,.1856;2.6071,.2369,.0734;3.0037,1.0239,-.5866;3.2052,-.6817,-.0278;2.6116,.58,1.1199; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0130904103 18 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.8718,-.1191,-.3829;.3169,-1.2207,.5263;-.8975,-1.1991,-.3185;-1.9369,-.162,-.0669;-1.2455,1.1077,.4459;.0841,1.2234,-.3074;.9836,-.4968,-1.4092;.1974,-.8999,1.5726;.9112,-2.1424,.4801;-.9879,-1.9141,-1.137;-2.6894,-.5217,.664;-2.4891,.0497,-.9974;-1.054,1.0255,1.5277;-1.8699,2.0037,.3115;-.1003,1.6022,-1.3258;.7292,1.966,.1849;2.6016,.2359,.0719;3.0019,1.0228,-.5862;3.2026,-.6812,-.0283;2.6106,.5795,1.1184; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0130867886 19 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.8813,-.1161,-.3799;.3168,-1.2193,.524;-.901,-1.2023,-.3169;-1.9374,-.1621,-.0671;-1.245,1.1072,.4457;.085,1.2236,-.3072;.9822,-.495,-1.4074;.1963,-.9002,1.5709;.9101,-2.1419,.479;-.9898,-1.9147,-1.138;-2.6907,-.5202,.6639;-2.4895,.05,-.9975;-1.054,1.0253,1.5275;-1.8693,2.0033,.3108;-.1,1.6008,-1.3261;.7275,1.969,.1843;2.5961,.2349,.0704;2.9999,1.0216,-.586;3.1999,-.6806,-.0288;2.6095,.579,1.1169; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0130836438 20 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.8908,-.1131,-.377;.3167,-1.2179,.5216;-.9045,-1.2055,-.3153;-1.9378,-.1622,-.0672;-1.2446,1.1067,.4454;.0859,1.2237,-.307;.9812,-.4931,-1.4054;.1953,-.9006,1.5691;.9089,-2.1415,.4778;-.9918,-1.9152,-1.139;-2.692,-.5186,.6637;-2.4898,.0503,-.9977;-1.054,1.0251,1.5273;-1.8687,2.0029,.31;-.0998,1.5994,-1.3264;.7258,1.9722,.1836;2.5905,.2339,.069;2.9977,1.0204,-.5858;3.1969,-.6802,-.0294;2.6083,.5785,1.1154; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0130809867 21 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.9001,-.11,-.374;.3166,-1.2165,.5192;-.9079,-1.2088,-.3136;-1.9383,-.1623,-.0673;-1.2441,1.1062,.4451;.0869,1.2239,-.3068;.9808,-.4909,-1.4034;.1942,-.9009,1.5673;.9078,-2.141,.4766;-.9938,-1.9158,-1.1399;-2.6934,-.5169,.6636;-2.4901,.0505,-.9979;-1.054,1.0248,1.5272;-1.868,2.0025,.3092;-.0994,1.5978,-1.3268;.724,1.9755,.1829;2.5848,.2329,.0675;2.9952,1.0192,-.5858;3.1936,-.6798,-.03;2.6069,.5779,1.1139; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0130788267 22 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.9094,-.107,-.3711;.3166,-1.215,.5167;-.9113,-1.2121,-.3119;-1.9388,-.1623,-.0675;-1.2436,1.1056,.4448;.0879,1.2241,-.3066;.9808,-.4886,-1.4012;.1932,-.9013,1.5655;.9067,-2.1405,.4754;-.9959,-1.9164,-1.1408;-2.6949,-.5151,.6634;-2.4904,.0508,-.9981;-1.0541,1.0246,1.527;-1.8672,2.002,.3084;-.0991,1.5962,-1.3271;.7221,1.9789,.1822;2.5791,.2319,.0661;2.9926,1.018,-.5858;3.1902,-.6795,-.0307;2.6055,.5773,1.1123; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0130771720 23 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.9185,-.104,-.3681;.3166,-1.2135,.5142;-.9147,-1.2154,-.3102;-1.9394,-.1624,-.0676;-1.243,1.105,.4445;.0891,1.2243,-.3063;.9814,-.4861,-1.399;.1922,-.9017,1.5637;.9056,-2.14,.4741;-.9979,-1.917,-1.1416;-2.6965,-.5133,.6631;-2.4907,.0511,-.9983;-1.0541,1.0243,1.5268;-1.8663,2.0016,.3076;-.0986,1.5944,-1.3275;.7202,1.9826,.1814;2.5733,.2309,.0646;2.9897,1.0167,-.5859;3.1866,-.6793,-.0315;2.6039,.5767,1.1108; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0130760291 24 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.9275,-.1011,-.3652;.3167,-1.212,.5117;-.918,-1.2187,-.3084;-1.94,-.1625,-.0677;-1.2424,1.1043,.4442;.0904,1.2246,-.306;.9825,-.4834,-1.3967;.1913,-.9022,1.5618;.9045,-2.1394,.4728;-1,-1.9176,-1.1424;-2.6981,-.5114,.6629;-2.4909,.0514,-.9986;-1.0541,1.024,1.5266;-1.8654,2.0011,.3067;-.0981,1.5925,-1.3278;.7183,1.9863,.1806;2.5675,.2299,.0632;2.9866,1.0154,-.5861;3.1827,-.6791,-.0323;2.6022,.5761,1.1093; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0130754030 25 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.9364,-.0981,-.3622;.3168,-1.2104,.5091;-.9214,-1.2221,-.3065;-1.9406,-.1626,-.0679;-1.2417,1.1036,.4438;.0917,1.2248,-.3057;.9841,-.4805,-1.3944;.1904,-.9026,1.5598;.9034,-2.1388,.4714;-1.0021,-1.9182,-1.1431;-2.6998,-.5094,.6626;-2.4912,.0516,-.9989;-1.0541,1.0236,1.5263;-1.8644,2.0006,.3057;-.0975,1.5906,-1.3282;.7164,1.9902,.1797;2.5616,.2289,.0619;2.9832,1.014,-.5863;3.1787,-.679,-.0332;2.6004,.5755,1.1077; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0130752964 26 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.9451,-.0951,-.3593;.317,-1.2088,.5064;-.9247,-1.2255,-.3046;-1.9412,-.1627,-.068;-1.241,1.1029,.4434;.0932,1.2251,-.3054;.9862,-.4774,-1.392;.1895,-.9031,1.5578;.9024,-2.1382,.4698;-1.0043,-1.9188,-1.1438;-2.7017,-.5073,.6623;-2.4913,.0519,-.9992;-1.0541,1.0233,1.5261;-1.8634,2,.3047;-.0969,1.5885,-1.3286;.7144,1.9942,.1789;2.5557,.2279,.0605;2.9797,1.0127,-.5867;3.1744,-.679,-.0342;2.5985,.5749,1.1062; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0130757098 27 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.9536,-.0921,-.3564;.3172,-1.2071,.5037;-.9281,-1.2289,-.3026;-1.9418,-.1629,-.0682;-1.2402,1.1021,.443;.0947,1.2254,-.305;.9888,-.4741,-1.3897;.1887,-.9036,1.5557;.9014,-2.1375,.4682;-1.0065,-1.9194,-1.1444;-2.7036,-.5051,.662;-2.4914,.0521,-.9997;-1.0541,1.0229,1.5259;-1.8622,1.9995,.3037;-.0961,1.5863,-1.329;.7123,1.9984,.1779;2.5497,.2269,.0592;2.9759,1.0113,-.5871;3.1699,-.6791,-.0352;2.5966,.5743,1.1047; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0130766405 28 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.962,-.089,-.3534;.3174,-1.2054,.5008;-.9315,-1.2324,-.3005;-1.9425,-.163,-.0683;-1.2393,1.1012,.4425;.0964,1.2258,-.3046;.9919,-.4706,-1.3873;.188,-.904,1.5536;.9005,-2.1367,.4665;-1.0088,-1.9201,-1.1449;-2.7056,-.5027,.6616;-2.4915,.0524,-1.0001;-1.0541,1.0224,1.5256;-1.8609,1.9988,.3026;-.0953,1.584,-1.3294;.7103,2.0028,.177;2.5438,.2259,.058;2.9719,1.0099,-.5877;3.1652,-.6793,-.0363;2.5946,.5737,1.1032; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0130780819 29 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.9701,-.086,-.3506;.3178,-1.2037,.4979;-.9349,-1.236,-.2983;-1.9433,-.1631,-.0685;-1.2384,1.1003,.442;.0983,1.2262,-.3042;.9954,-.4669,-1.385;.1874,-.9045,1.5513;.8997,-2.1359,.4645;-1.0112,-1.9209,-1.1453;-2.7077,-.5002,.6612;-2.4915,.0526,-1.0006;-1.054,1.0219,1.5253;-1.8595,1.9982,.3014;-.0944,1.5816,-1.3298;.7083,2.0073,.1759;2.5378,.225,.0568;2.9677,1.0084,-.5883;3.1602,-.6795,-.0375;2.5925,.5731,1.1017; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0130800217 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= 170 170 170 170 170 MxSgAt= 20 MxSgA2= 20. 30 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.978,-.0829,-.3477;.3181,-1.2019,.4949;-.9384,-1.2397,-.296;-1.944,-.1633,-.0686;-1.2373,1.0994,.4415;.1002,1.2266,-.3037;.9993,-.463,-1.3826;.1869,-.905,1.549;.8989,-2.135,.4624;-1.0137,-1.9217,-1.1456;-2.71,-.4975,.6608;-2.4915,.0528,-1.0012;-1.054,1.0213,1.525;-1.858,1.9975,.3002;-.0933,1.579,-1.3303;.7062,2.0119,.1749;2.5319,.2241,.0557;2.9633,1.007,-.589;3.1551,-.6799,-.0387;2.5903,.5725,1.1004; 1 open 1 0 1 -274.097639441078 -274.122998858203 -0.025359417125 -274.146859577165 -0.023860718962 -274.151111531212 -0.004251954047 -274.151551783829 -0.000440252617 -274.151837101427 -0.000285317598 -274.151868372073 -0.000031270645 -274.151873672418 -0.000005300345 -274.151875237171 -0.000001564753 -274.151875845422 -0.000000608251 -274.151813483562 0.000062361860 -274.151813643984 -0.000000160423 -274.151813663099 -0.000000019115 -274.151813668650 -0.000000005550 -274.151813673255 -0.000000004605 -274.151813674151 -0.000000000896 -274.151813674395 -0.000000000244 -274.151813674445 -0.000000000050 -274.151813674456 -0.000000000012 -274.151813674457 -0.000000000001 -274.151813674 20 0.7844 2.706360920343e+02 -1.264821341076e+03 4.038167837586e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 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. 0.7844 Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111 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. 5926 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=365292420. 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= 13366 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 2147483648 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.18D-14 1.59D-09 XBig12= 2.29D-01 2.55D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.18D-14 1.59D-09 XBig12= 1.33D-02 3.61D-02. 57 vectors produced by pass 2 Test12= 1.18D-14 1.59D-09 XBig12= 4.49D-04 3.24D-03. 57 vectors produced by pass 3 Test12= 1.18D-14 1.59D-09 XBig12= 9.50D-06 3.99D-04. 57 vectors produced by pass 4 Test12= 1.18D-14 1.59D-09 XBig12= 1.25D-07 3.43D-05. 57 vectors produced by pass 5 Test12= 1.18D-14 1.59D-09 XBig12= 1.28D-09 4.85D-06. 57 vectors produced by pass 6 Test12= 1.18D-14 1.59D-09 XBig12= 1.02D-11 2.90D-07. 21 vectors produced by pass 7 Test12= 1.18D-14 1.59D-09 XBig12= 5.87D-14 2.00D-08. InvSVY: IOpt=1 It= 1 EMax= 9.99D-16 Solved reduced A of dimension 420 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 107.319 11.061 81.092 3.160 1.482 75.487 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C H H H H H H H H H H C H H H 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 13 1 1 1 0.07364 0.01619 0.12740 -0.01669 0.00659 0.02106 0.01498 0.00121 -0.00003 -0.00556 0.01154 0.00158 -0.00007 -0.00032 -0.00084 -0.00290 0.34742 -0.00745 -0.00841 -0.00761 82.78094 18.20122 143.22328 -18.76769 7.40330 23.67002 66.97854 5.38682 -0.12838 -24.84125 51.60102 7.04603 -0.29755 -1.41256 -3.75283 -12.97888 390.56845 -33.28552 -37.60309 -34.03447 29.53830 6.49465 51.10563 -6.69678 2.64168 8.44605 23.89961 1.92215 -0.04581 -8.86398 18.41253 2.51420 -0.10617 -0.50404 -1.33910 -4.63119 139.36454 -11.87710 -13.41772 -12.14435 27.61275 6.07127 47.77414 -6.26023 2.46948 7.89547 22.34163 1.79685 -0.04282 -8.28615 17.21225 2.35030 -0.09925 -0.47118 -1.25181 -4.32929 130.27961 -11.10286 -12.54304 -11.35268 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 -0.130050 -0.003872 0.015236 0.005158 -0.003013 0.011208 0.002885 -0.001468 0.001699 -0.021074 0.004151 0.005101 -0.000312 -0.000053 0.000280 0.002856 0.610876 -0.003577 0.012403 -0.008208 0.072385 0.015874 0.032061 -0.002088 0.011195 0.003666 -0.004774 -0.004904 0.004526 0.012184 -0.001851 -0.000584 0.000110 0.002577 0.001465 0.004284 -0.320213 0.005024 0.031672 -0.037799 0.057665 -0.012002 -0.047298 -0.003070 -0.008182 -0.014874 0.001889 0.006372 -0.006225 0.008890 -0.002300 -0.004517 0.000203 -0.002524 -0.001745 -0.007140 -0.290663 -0.001447 -0.044076 0.046007 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 -0.077264 0.041907 0.285473 -0.004794 0.005581 -0.011164 0.008467 0.003366 -0.001121 0.016212 -0.002773 -0.005592 -0.000762 -0.002049 -0.000599 -0.006073 0.224372 0.026727 -0.032472 0.005521 -0.079818 -0.026971 -0.241679 -0.004217 0.004360 0.003880 0.007401 -0.000564 0.001166 -0.004858 -0.004256 0.002434 -0.001166 -0.000196 0.002121 0.000109 0.283742 -0.005267 0.005176 -0.000668 -0.038292 -0.036886 -0.248217 0.003138 0.007376 -0.001292 -0.005026 0.000200 -0.004391 0.024266 0.000929 -0.002292 0.003302 0.000919 -0.003240 0.001901 0.065235 -0.045404 0.013137 0.030871 0.8876 0.3134 0.3376 -0.4479 0.4157 0.7916 -0.1077 0.8538 -0.5093 -0.1877 0.0827 0.105 -25.187 11.1 14.087 -8.987 3.961 5.026 -8.401 3.703 4.699 1 C 13 -0.4286 0.711 0.5574 0.7231 -0.0999 0.6834 0.5416 0.6961 -0.4713 -0.0383 -0.0351 0.0735 -5.141 -4.717 9.858 -1.834 -1.683 3.517 -1.715 -1.573 3.288 2 C 13 0.7559 -0.6464 0.1036 0.2732 0.4553 0.8474 0.5949 0.6122 -0.5208 -0.262 -0.2586 0.5206 -35.158 -34.701 69.858 -12.545 -12.382 24.927 -11.727 -11.575 23.302 3 C 13 0.0194 -0.6351 0.7722 0.5757 0.6385 0.5107 0.8174 -0.4346 -0.378 -0.0058 -0.0039 0.0097 -0.773 -0.523 1.296 -0.276 -0.187 0.462 -0.258 -0.175 0.432 4 C 13 -0.3292 -0.2177 0.9188 0.8833 -0.415 0.2181 0.3339 0.8834 0.3289 -0.0115 -0.0046 0.0161 -1.542 -0.612 2.154 -0.55 -0.218 0.769 -0.514 -0.204 0.718 5 C 13 -0.1534 -0.0228 0.9879 0.5652 0.818 0.1066 0.8105 -0.5748 0.1126 -0.0154 -0.0042 0.0197 -2.073 -0.566 2.639 -0.74 -0.202 0.942 -0.691 -0.189 0.88 6 C 13 -0.539 0.7059 0.4596 -0.2484 -0.6546 0.714 0.8048 0.2707 0.5281 -0.0145 0.0039 0.0106 -7.743 2.092 5.65 -2.763 0.747 2.016 -2.583 0.698 1.885 7 H 1 -0.5234 0.8514 -0.0348 0.849 0.5245 0.0644 -0.0731 -0.0041 0.9973 -0.007 6.0E-4 0.0064 -3.725 0.303 3.422 -1.329 0.108 1.221 -1.243 0.101 1.141 8 H 1 -0.0766 0.3273 0.9418 0.9542 0.298 -0.0259 -0.2891 0.8967 -0.3352 -0.0078 0.0013 0.0065 -4.186 0.703 3.483 -1.494 0.251 1.243 -1.396 0.234 1.162 9 H 1 0.7944 -0.4818 0.3698 -0.5863 -0.4494 0.674 0.1586 0.7523 0.6395 -0.0332 -0.0031 0.0362 -17.697 -1.634 19.331 -6.315 -0.583 6.898 -5.903 -0.545 6.448 10 H 1 0.4849 0.2097 0.8491 0.1724 0.9288 -0.3279 0.8574 -0.3054 -0.4142 -0.0045 -0.0027 0.0072 -2.402 -1.437 3.839 -0.857 -0.513 1.37 -0.801 -0.479 1.28 11 H 1 0.0273 0.4424 0.8964 0.5672 0.7315 -0.3783 0.8231 -0.5188 0.2309 -0.0056 -0.0037 0.0093 -2.974 -1.992 4.966 -1.061 -0.711 1.772 -0.992 -0.665 1.657 12 H 1 0.1062 -0.6925 0.7135 0.9451 0.2933 0.1439 -0.3089 0.6591 0.6857 -0.0032 -7.0E-4 0.0039 -1.694 -0.388 2.082 -0.605 -0.138 0.743 -0.565 -0.129 0.694 13 H 1 -0.0849 -0.2029 0.9755 0.8796 0.4447 0.169 -0.4681 0.8724 0.1407 -0.0027 -0.0011 0.0038 -1.44 -0.601 2.041 -0.514 -0.215 0.728 -0.48 -0.201 0.681 14 H 1 -0.3316 0.437 0.8361 0.8514 0.5205 0.0656 -0.4065 0.7336 -0.5446 -0.0043 1.0E-4 0.0042 -2.283 0.041 2.242 -0.815 0.015 0.8 -0.762 0.014 0.748 15 H 1 -0.1415 -0.2264 0.9637 0.7415 0.6207 0.2547 -0.6559 0.7506 0.08 -0.0076 -0.0022 0.0098 -4.056 -1.169 5.225 -1.447 -0.417 1.865 -1.353 -0.39 1.743 16 H 1 -0.1837 -0.3542 0.9169 -0.2926 0.9102 0.293 0.9384 0.2144 0.2709 -0.3727 -0.3713 0.744 -50.014 -49.829 99.844 -17.846 -17.78 35.627 -16.683 -16.621 33.304 17 C 13 -0.3385 0.6985 0.6305 0.8652 -0.0323 0.5003 0.3699 0.7149 -0.5934 -0.0489 -0.0076 0.0565 -26.099 -4.067 30.166 -9.313 -1.451 10.764 -8.706 -1.356 10.062 18 H 1 -0.2082 -0.2396 0.9483 0.7832 0.5398 0.3084 -0.5858 0.807 0.0753 -0.0485 -0.0079 0.0565 -25.894 -4.236 30.13 -9.24 -1.511 10.751 -8.637 -1.413 10.05 19 H 1 -2.50278298e-01 -2.87334879e-02 -5.41700814e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 6 1 1 1 -0.000008981 0.000002002 0.000014640 0.000000254 -0.000006299 0.000020287 0.000017727 0.000020815 -0.000042688 -0.000008532 -0.000007954 0.000012483 0.000000716 0.000001878 -0.000005112 0.000002138 -0.000000984 0.000009552 0.000005434 0.000005866 -0.000004795 0.000004293 -0.000007178 -0.000003925 -0.000000664 0.000004070 -0.000006149 -0.000002417 -0.000011926 0.000008545 0.000002752 -0.000003447 -0.000005368 0.000000327 -0.000001745 0.000001838 -0.000010450 0.000009150 -0.000002262 0.000000972 -0.000003219 0.000001231 0.000002449 0.000002141 0.000004840 -0.000002936 -0.000002840 -0.000001294 -0.000009191 -0.000004830 -0.000008177 0.000002520 -0.000000139 0.000001568 0.000001537 0.000003552 0.000002541 0.000002051 0.000001087 0.000002246 0.000042688 0.000008870 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) open 1 0 1 -274.151749417045 -274.151948305118 -0.000198888073 -274.152003590040 -0.000055284922 -274.152022552982 -0.000018962942 -274.152040389261 -0.000017836279 -274.152042438835 -0.000002049574 -274.151979812668 0.000062626167 -274.151979961865 -0.000000149197 -274.151979975402 -0.000000013537 -274.151979982084 -0.000000006682 -274.151979985045 -0.000000002961 -274.151979985749 -0.000000000705 -274.151979985925 -0.000000000175 -274.151979985968 -0.000000000043 -274.151979985979 -0.000000000011 -274.151979985989 -0.000000000010 -274.151979986 16 0.7811 2.706422033521e+02 -1.264906973343e+03 4.038580876385e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 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. 0.7811 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.152239443660 -274.152433793105 -0.000194349444 -274.152484781124 -0.000050988019 -274.152502007659 -0.000017226535 -274.152517684630 -0.000015676972 -274.152519614023 -0.000001929393 -274.152456853420 0.000062760603 -274.152456999819 -0.000000146399 -274.152457010561 -0.000000010742 -274.152457018231 -0.000000007670 -274.152457020440 -0.000000002208 -274.152457021181 -0.000000000741 -274.152457021364 -0.000000000183 -274.152457021402 -0.000000000038 -274.152457021411 -0.000000000009 -274.152457021416 -0.000000000005 -274.152457021 16 0.7776 2.706483429193e+02 -1.264994541963e+03 4.039005648906e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 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. 0.7776 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.153007216236 -274.153195588964 -0.000188372728 -274.153241849846 -0.000046260882 -274.153257220538 -0.000015370692 -274.153270596597 -0.000013376059 -274.153272345994 -0.000001749397 -274.153208612119 0.000063733874 -274.153208794338 -0.000000182218 -274.153208803967 -0.000000009629 -274.153208813533 -0.000000009566 -274.153208814781 -0.000000001248 -274.153208815236 -0.000000000455 -274.153208815371 -0.000000000135 -274.153208815396 -0.000000000025 -274.153208815408 -0.000000000012 -274.153208815405 0.000000000003 -274.153208815 16 0.7740 2.706546083817e+02 -1.265084610136e+03 4.039442551420e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 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. 0.7740 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.154012180468 -274.154194300394 -0.000182119926 -274.154235778493 -0.000041478099 -274.154249226764 -0.000013448272 -274.154260299178 -0.000011072414 -274.154261832694 -0.000001533516 -274.154195705554 0.000066127140 -274.154195932247 -0.000000226693 -274.154195942646 -0.000000010399 -274.154195954035 -0.000000011390 -274.154195954952 -0.000000000917 -274.154195955202 -0.000000000250 -274.154195955259 -0.000000000057 -274.154195955270 -0.000000000011 -274.154195955274 -0.000000000004 -274.154195955274 0.000000000000 -274.154195955 16 0.7706 2.706607397015e+02 -1.265174846644e+03 4.039880509375e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 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. 0.7706 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.155214540890 -274.155390071963 -0.000175531073 -274.155426814834 -0.000036742872 -274.155438369501 -0.000011554667 -274.155447269198 -0.000008899697 -274.155448577996 -0.000001308798 -274.155379252823 0.000069325173 -274.155379459703 -0.000000206881 -274.155379469323 -0.000000009620 -274.155379479388 -0.000000010064 -274.155379480262 -0.000000000874 -274.155379480494 -0.000000000232 -274.155379480545 -0.000000000051 -274.155379480554 -0.000000000009 -274.155379480553 0.000000000000 -274.155379480549 0.000000000004 -274.155379481 16 0.7675 2.706667421420e+02 -1.265264373263e+03 4.040314102530e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 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. 0.7675 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.156574130788 -274.156742801074 -0.000168670286 -274.156774947089 -0.000032146016 -274.156784702400 -0.000009755310 -274.156791658200 -0.000006955800 -274.156792756303 -0.000001098103 -274.156722255175 0.000070501128 -274.156722406641 -0.000000151466 -274.156722415193 -0.000000008551 -274.156722421853 -0.000000006661 -274.156722422986 -0.000000001132 -274.156722423327 -0.000000000342 -274.156722423405 -0.000000000078 -274.156722423420 -0.000000000014 -274.156722423423 -0.000000000004 -274.156722423426 -0.000000000003 -274.156722423 16 0.7649 2.706726182754e+02 -1.265352313916e+03 4.040738151248e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 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. 0.7649 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.158053732128 -274.158215604814 -0.000161872685 -274.158243532556 -0.000027927742 -274.158251732294 -0.000008199738 -274.158257072805 -0.000005340511 -274.158257975211 -0.000000902406 -274.158189548358 0.000068426853 -274.158189684947 -0.000000136589 -274.158189695772 -0.000000010825 -274.158189700254 -0.000000004481 -274.158189702078 -0.000000001824 -274.158189702526 -0.000000000448 -274.158189702622 -0.000000000097 -274.158189702643 -0.000000000020 -274.158189702649 -0.000000000006 -274.158189702649 -0.000000000000 -274.158189703 16 0.7627 2.706783573762e+02 -1.265437890913e+03 4.041148373444e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 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. 0.7627 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.159619844898 -274.159775385928 -0.000155541031 -274.159799682758 -0.000024296829 -274.159806609256 -0.000006926498 -274.159810688640 -0.000004079384 -274.159811425767 -0.000000737127 -274.159748006651 0.000063419116 -274.159748160635 -0.000000153984 -274.159748174486 -0.000000013851 -274.159748178083 -0.000000003597 -274.159748180111 -0.000000002027 -274.159748180506 -0.000000000395 -274.159748180611 -0.000000000105 -274.159748180627 -0.000000000016 -274.159748180631 -0.000000000004 -274.159748180630 0.000000000001 -274.159748181 16 0.7608 2.706839630407e+02 -1.265520376443e+03 4.041541030225e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 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. 0.7608 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.161242748235 -274.161392433398 -0.000149685162 -274.161413670985 -0.000021237587 -274.161419589802 -0.000005918817 -274.161422698301 -0.000003108499 -274.161423292917 -0.000000594617 -274.161366858545 0.000056434372 -274.161367033294 -0.000000174748 -274.161367048908 -0.000000015615 -274.161367052227 -0.000000003319 -274.161367054047 -0.000000001819 -274.161367054360 -0.000000000314 -274.161367054434 -0.000000000074 -274.161367054451 -0.000000000017 -274.161367054455 -0.000000000004 -274.161367054 15 0.7594 2.706894685544e+02 -1.265598983001e+03 4.041912127094e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 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. 0.7594 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.162894692723 -274.163038810230 -0.000144117507 -274.163057443347 -0.000018633118 -274.163062559202 -0.000005115855 -274.163064914593 -0.000002355391 -274.163017374920 0.000047539674 -274.163017612191 -0.000000237271 -274.163017650654 -0.000000038463 -274.163017674490 -0.000000023836 -274.163017683647 -0.000000009157 -274.163017685760 -0.000000002113 -274.163017685972 -0.000000000212 -274.163017685992 -0.000000000020 -274.163017685992 0.000000000000 -274.163017686 14 0.7583 2.706949085896e+02 -1.265672818154e+03 4.042257157613e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 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. 0.7583 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.164550950450 -274.164689605642 -0.000138655191 -274.164706045459 -0.000016439817 -274.164710525069 -0.000004479610 -274.164712322902 -0.000001797833 -274.164673643006 0.000038679895 -274.164673855692 -0.000000212685 -274.164673886616 -0.000000030925 -274.164673904227 -0.000000017610 -274.164673911223 -0.000000006997 -274.164673912768 -0.000000001545 -274.164673912932 -0.000000000164 -274.164673912941 -0.000000000009 -274.164673912943 -0.000000000002 -274.164673913 14 0.7574 2.707003004055e+02 -1.265740833828e+03 4.042570964903e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 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. 0.7574 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.166191258232 -274.166324442722 -0.000133184490 -274.166339040466 -0.000014597744 -274.166343005514 -0.000003965048 -274.166344392533 -0.000001387019 -274.166313057027 0.000031335506 -274.166313233444 -0.000000176418 -274.166313257079 -0.000000023635 -274.166313269279 -0.000000012200 -274.166313274615 -0.000000005335 -274.166313275707 -0.000000001092 -274.166313275812 -0.000000000105 -274.166313275816 -0.000000000005 -274.166313275822 -0.000000000005 -274.166313276 14 0.7567 2.707056628552e+02 -1.265801633750e+03 4.042846453076e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 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. 0.7567 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.167797634382 -274.167925272577 -0.000127638194 -274.167938297941 -0.000013025365 -274.167941852198 -0.000003554257 -274.167942943479 -0.000001091281 -274.167916894142 0.000026049336 -274.167917040199 -0.000000146057 -274.167917057292 -0.000000017093 -274.167917065072 -0.000000007780 -274.167917068797 -0.000000003725 -274.167917069488 -0.000000000691 -274.167917069547 -0.000000000059 -274.167917069553 -0.000000000006 -274.167917070 13 0.7562 2.707110087552e+02 -1.265853376868e+03 4.043074374324e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 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. 0.7562 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.169355659405 -274.169477682279 -0.000122022873 -274.169489392399 -0.000011710120 -274.169492614552 -0.000003222153 -274.169493489705 -0.000000875153 -274.169468718698 0.000024771006 -274.169468879060 -0.000000160362 -274.169468892251 -0.000000013191 -274.169468896312 -0.000000004061 -274.169468898186 -0.000000001874 -274.169468898476 -0.000000000290 -274.169468898540 -0.000000000064 -274.169468898545 -0.000000000004 -274.169468899 13 0.7558 2.707163362879e+02 -1.265893784488e+03 4.043243544421e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 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. 0.7558 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.170851818956 -274.170968288493 -0.000116469537 -274.170978922575 -0.000010634082 -274.170981869710 -0.000002947136 -274.170982581440 -0.000000711730 -274.170954128748 0.000028452692 -274.170954350760 -0.000000222012 -274.170954365599 -0.000000014839 -274.170954368345 -0.000000002746 -274.170954369337 -0.000000000992 -274.170954369452 -0.000000000115 -274.170954369481 -0.000000000030 -274.170954369485 -0.000000000003 -274.170954369 13 0.7555 2.707216289700e+02 -1.265920167709e+03 4.043341184328e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 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. 0.7555 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.172272864937 -274.172383544191 -0.000110679254 -274.172393224768 -0.000009680577 -274.172395925542 -0.000002700774 -274.172396504292 -0.000000578750 -274.172362103580 0.000034400712 -274.172362319099 -0.000000215519 -274.172362333207 -0.000000014108 -274.172362335763 -0.000000002557 -274.172362336709 -0.000000000945 -274.172362336813 -0.000000000104 -274.172362336846 -0.000000000033 -274.172362336852 -0.000000000005 -274.172362337 13 0.7552 2.707268400540e+02 -1.265929270054e+03 4.043351572350e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 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. 0.7552 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.173606603764 -274.173710792983 -0.000104189219 -274.173719533532 -0.000008740549 -274.173721982780 -0.000002449249 -274.173722445677 -0.000000462896 -274.173685006773 0.000037438903 -274.173685163250 -0.000000156477 -274.173685174886 -0.000000011636 -274.173685177278 -0.000000002392 -274.173685178460 -0.000000001181 -274.173685178586 -0.000000000126 -274.173685178610 -0.000000000024 -274.173685178609 0.000000000001 -274.173685179 13 0.7550 2.707318785357e+02 -1.265917259649e+03 4.043255946133e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 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. 0.7550 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.174846713379 -274.174943614138 -0.000096900759 -274.174951470343 -0.000007856204 -274.174953675774 -0.000002205431 -274.174917627788 0.000036047986 -274.174917854094 -0.000000226305 -274.174917886558 -0.000000032465 -274.174917899131 -0.000000012572 -274.174917903964 -0.000000004833 -274.174917904306 -0.000000000342 -274.174917904355 -0.000000000049 -274.174917904364 -0.000000000009 -274.174917904363 0.000000000001 -274.174917904 13 0.7549 2.707366199676e+02 -1.265879852260e+03 4.043033658922e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 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. 0.7549 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.175992832822 -274.176081678387 -0.000088845565 -274.176088713764 -0.000007035377 -274.176090678973 -0.000001965209 -274.176057343005 0.000033335968 -274.176057594428 -0.000000251423 -274.176057626098 -0.000000031670 -274.176057637768 -0.000000011670 -274.176057641949 -0.000000004181 -274.176057642285 -0.000000000336 -274.176057642336 -0.000000000052 -274.176057642350 -0.000000000014 -274.176057642344 0.000000000006 -274.176057642 13 0.7547 2.707408677041e+02 -1.265812377537e+03 4.042662610117e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 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. 0.7547 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.177047028479 -274.177126966516 -0.000079938037 -274.177133219245 -0.000006252729 -274.177134934607 -0.000001715361 -274.177103949009 0.000030985598 -274.177104150807 -0.000000201798 -274.177104174359 -0.000000023552 -274.177104183621 -0.000000009262 -274.177104186679 -0.000000003058 -274.177104186928 -0.000000000249 -274.177104186962 -0.000000000034 -274.177104186969 -0.000000000007 -274.177104187 12 0.7547 2.707444025311e+02 -1.265710262567e+03 4.042121045569e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 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. 0.7547 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.178013167729 -274.178083556184 -0.000070388455 -274.178089069997 -0.000005513813 -274.178061336477 0.000027733520 -274.178061726301 -0.000000389825 -274.178061798229 -0.000000071927 -274.178061831724 -0.000000033496 -274.178061839388 -0.000000007663 -274.178061839671 -0.000000000284 -274.178061839735 -0.000000000064 -274.178061839745 -0.000000000010 -274.178061839749 -0.000000000003 -274.178061840 12 0.7546 2.707470919778e+02 -1.265569994261e+03 4.041392498383e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 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. 0.7546 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.178898414633 -274.178959059729 -0.000060645096 -274.178963868903 -0.000004809174 -274.178939738251 0.000024130652 -274.178940117614 -0.000000379363 -274.178940183146 -0.000000065531 -274.178940213499 -0.000000030353 -274.178940220377 -0.000000006878 -274.178940220652 -0.000000000275 -274.178940220706 -0.000000000055 -274.178940220714 -0.000000000008 -274.178940220719 -0.000000000005 -274.178940221 12 0.7546 2.707488807321e+02 -1.265390400273e+03 4.040472359112e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 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. 0.7546 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.179713190069 -274.179764645520 -0.000051455451 -274.179768849707 -0.000004204187 -274.179751287860 0.000017561848 -274.179751638615 -0.000000350755 -274.179751698624 -0.000000060009 -274.179751726339 -0.000000027715 -274.179751732540 -0.000000006201 -274.179751732766 -0.000000000227 -274.179751732804 -0.000000000038 -274.179751732815 -0.000000000011 -274.179751732819 -0.000000000004 -274.179751733 12 0.7546 2.707497598914e+02 -1.265173476507e+03 4.039371198554e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 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. 0.7546 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.180470731963 -274.180514189182 -0.000043457219 -274.180517900384 -0.000003711202 -274.180507164941 0.000010735443 -274.180507462320 -0.000000297379 -274.180507511151 -0.000000048830 -274.180507534183 -0.000000023033 -274.180507539151 -0.000000004967 -274.180507539348 -0.000000000198 -274.180507539377 -0.000000000029 -274.180507539383 -0.000000000006 -274.180507539 11 0.7546 2.707497338070e+02 -1.264923463639e+03 4.038109695841e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 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. 0.7546 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.181182141619 -274.181218836349 -0.000036694729 -274.181222103642 -0.000003267293 -274.181214998446 0.000007105196 -274.181215256853 -0.000000258407 -274.181215294380 -0.000000037527 -274.181215312901 -0.000000018522 -274.181215316519 -0.000000003618 -274.181215316746 -0.000000000227 -274.181215316767 -0.000000000021 -274.181215316765 0.000000000002 -274.181215317 11 0.7546 2.707488505638e+02 -1.264644992698e+03 4.036710175302e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 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. 0.7546 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.181854396274 -274.181885647627 -0.000031251352 -274.181888527672 -0.000002880045 -274.181881544598 0.000006983075 -274.181881782442 -0.000000237844 -274.181881815459 -0.000000033017 -274.181881832182 -0.000000016724 -274.181881835159 -0.000000002977 -274.181881835397 -0.000000000237 -274.181881835411 -0.000000000015 -274.181881835417 -0.000000000005 -274.181881835 11 0.7545 2.707472924546e+02 -1.264343341703e+03 4.035198576511e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 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. 0.7545 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.182493413541 -274.182520725893 -0.000027312351 -274.182523331403 -0.000002605510 -274.182514553338 0.000008778065 -274.182514799372 -0.000000246034 -274.182514831304 -0.000000031932 -274.182514847615 -0.000000016311 -274.182514850261 -0.000000002646 -274.182514850520 -0.000000000259 -274.182514850530 -0.000000000010 -274.182514850539 -0.000000000009 -274.182514851 11 0.7545 2.707452541615e+02 -1.264025356423e+03 4.033608261668e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 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. 0.7545 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.183103061435 -274.183127392249 -0.000024330815 -274.183129736678 -0.000002344429 -274.183118649364 0.000011087314 -274.183118905320 -0.000000255956 -274.183118934150 -0.000000028829 -274.183118949357 -0.000000015207 -274.183118951369 -0.000000002013 -274.183118951633 -0.000000000264 -274.183118951655 -0.000000000022 -274.183118951659 -0.000000000004 -274.183118952 11 0.7545 2.707428404242e+02 -1.263695947347e+03 4.031962318475e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 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. 0.7545 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.183683904610 -274.183705535703 -0.000021631093 -274.183707630156 -0.000002094453 -274.183694709891 0.000012920266 -274.183694944356 -0.000000234465 -274.183694968284 -0.000000023928 -274.183694981444 -0.000000013160 -274.183694982881 -0.000000001436 -274.183694983135 -0.000000000254 -274.183694983150 -0.000000000015 -274.183694983154 -0.000000000004 -274.183694983 11 0.7545 2.707401755936e+02 -1.263356400135e+03 4.030266826396e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 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. 0.7545 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.184235686314 -274.184255050582 -0.000019364268 -274.184256957243 -0.000001906661 -274.184243889044 0.000013068199 -274.184244108855 -0.000000219811 -274.184244129479 -0.000000020624 -274.184244141325 -0.000000011846 -274.184244142497 -0.000000001172 -274.184244142727 -0.000000000230 -274.184244142739 -0.000000000012 -274.184244142742 -0.000000000004 -274.184244143 11 0.7545 2.707373586201e+02 -1.263008619991e+03 4.028531794421e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 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. 0.7545 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.050379958640 -274.098115012969 -0.047735054329 -274.135603289703 -0.037488276735 -274.146695109811 -0.011091820108 -274.151500771185 -0.004805661374 -274.151846890085 -0.000346118900 -274.152025533654 -0.000178643569 -274.152044559923 -0.000019026269 -274.152048123404 -0.000003563482 -274.151986782733 0.000061340671 -274.151987085921 -0.000000303188 -274.151987168728 -0.000000082807 -274.151987209496 -0.000000040767 -274.151987243758 -0.000000034262 -274.151987250381 -0.000000006624 -274.151987251279 -0.000000000898 -274.151987251389 -0.000000000110 -274.151987251399 -0.000000000010 -274.151987251397 0.000000000001 -274.151987251 19 0.7869 2.706297443295e+02 -1.264736301341e+03 4.037762935961e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 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. 0.7869 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.152270719706 -274.152473669289 -0.000202949582 -274.152534534055 -0.000060864767 -274.152555491047 -0.000020956992 -274.152576954292 -0.000021463245 -274.152579213657 -0.000002259365 -274.152519688241 0.000059525416 -274.152519828389 -0.000000140148 -274.152519836894 -0.000000008505 -274.152519844147 -0.000000007252 -274.152519845372 -0.000000001225 -274.152519845626 -0.000000000254 -274.152519845701 -0.000000000075 -274.152519845723 -0.000000000022 -274.152519845725 -0.000000000001 -274.152519845726 -0.000000000001 -274.152519845728 -0.000000000002 -274.152519846 17 0.7884 2.706236963016e+02 -1.264654675541e+03 4.037378634437e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 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. 0.7884 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.153167015146 -274.153370298241 -0.000203283095 -274.153432253751 -0.000061955510 -274.153453396953 -0.000021143202 -274.153475131158 -0.000021734205 -274.153477376736 -0.000002245579 -274.153420546134 0.000056830602 -274.153420671650 -0.000000125516 -274.153420678898 -0.000000007248 -274.153420684402 -0.000000005504 -274.153420685475 -0.000000001073 -274.153420685718 -0.000000000244 -274.153420685765 -0.000000000047 -274.153420685788 -0.000000000023 -274.153420685789 -0.000000000001 -274.153420685792 -0.000000000003 -274.153420686 16 0.7887 2.706181326054e+02 -1.264579163954e+03 4.037028126460e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 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. 0.7887 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.154435181239 -274.154637131716 -0.000201950476 -274.154698925328 -0.000061793612 -274.154719730783 -0.000020805455 -274.154741030303 -0.000021299521 -274.154743229259 -0.000002198955 -274.154688519089 0.000054710170 -274.154688635768 -0.000000116679 -274.154688641428 -0.000000005659 -274.154688645224 -0.000000003797 -274.154688645912 -0.000000000688 -274.154688646087 -0.000000000174 -274.154688646122 -0.000000000036 -274.154688646133 -0.000000000010 -274.154688646136 -0.000000000004 -274.154688646138 -0.000000000002 -274.154688646 16 0.7878 2.706129230973e+02 -1.264509189010e+03 4.036709988333e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 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. 0.7878 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.156064379148 -274.156263090088 -0.000198710940 -274.156323372849 -0.000060282761 -274.156343261441 -0.000019888592 -274.156363404674 -0.000020143233 -274.156365546302 -0.000002141627 -274.156312566391 0.000052979911 -274.156312682979 -0.000000116588 -274.156312688556 -0.000000005577 -274.156312691234 -0.000000002678 -274.156312691799 -0.000000000565 -274.156312691969 -0.000000000170 -274.156312692010 -0.000000000042 -274.156312692022 -0.000000000011 -274.156312692020 0.000000000001 -274.156312692023 -0.000000000003 -274.156312692 16 0.7858 2.706081085749e+02 -1.264445491647e+03 4.036427648303e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 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. 0.7858 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.158033240542 -274.158226769949 -0.000193529407 -274.158284157148 -0.000057387199 -274.158302606923 -0.000018449775 -274.158320933711 -0.000018326788 -274.158322991363 -0.000002057653 -274.158272105572 0.000050885791 -274.158272224784 -0.000000119212 -274.158272231516 -0.000000006732 -274.158272234059 -0.000000002543 -274.158272234829 -0.000000000770 -274.158272235074 -0.000000000245 -274.158272235133 -0.000000000058 -274.158272235151 -0.000000000018 -274.158272235162 -0.000000000011 -274.158272235162 0.000000000000 -274.158272235 16 0.7830 2.706037306416e+02 -1.264388826236e+03 4.036184190598e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 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. 0.7830 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.160311721822 -274.160498425160 -0.000186703338 -274.160551819646 -0.000053394486 -274.160568436152 -0.000016616506 -274.160584551540 -0.000016115387 -274.160586514594 -0.000001963055 -274.160538080438 0.000048434156 -274.160538203789 -0.000000123351 -274.160538212334 -0.000000008545 -274.160538215608 -0.000000003274 -274.160538216839 -0.000000001232 -274.160538217215 -0.000000000375 -274.160538217307 -0.000000000093 -274.160538217326 -0.000000000019 -274.160538217336 -0.000000000010 -274.160538217335 0.000000000000 -274.160538217 16 0.7797 2.705997937184e+02 -1.264339707718e+03 4.035981388609e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 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. 0.7797 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.162863137120 -274.163041904663 -0.000178767543 -274.163090599300 -0.000048694637 -274.163105173116 -0.000014573816 -274.163118899503 -0.000013726387 -274.163120714746 -0.000001815244 -274.163075177651 0.000045537095 -274.163075306136 -0.000000128485 -274.163075315969 -0.000000009833 -274.163075319979 -0.000000004010 -274.163075321525 -0.000000001546 -274.163075321980 -0.000000000455 -274.163075322085 -0.000000000105 -274.163075322109 -0.000000000025 -274.163075322118 -0.000000000009 -274.163075322121 -0.000000000003 -274.163075322 16 0.7762 2.705962733046e+02 -1.264298466854e+03 4.035819950720e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 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. 0.7762 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.165648470102 -274.165818735392 -0.000170265291 -274.165862461402 -0.000043726009 -274.165874968837 -0.000012507435 -274.165886365855 -0.000011397018 -274.165887985454 -0.000001619599 -274.165844766029 0.000043219425 -274.165844897369 -0.000000131340 -274.165844906987 -0.000000009618 -274.165844911148 -0.000000004161 -274.165844912597 -0.000000001449 -274.165844912997 -0.000000000399 -274.165844913105 -0.000000000108 -274.165844913123 -0.000000000018 -274.165844913129 -0.000000000006 -274.165844913136 -0.000000000008 -274.165844913 16 0.7728 2.705931241037e+02 -1.264265292922e+03 4.035699852776e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 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. 0.7728 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.168627403776 -274.168789025263 -0.000161621487 -274.168827825825 -0.000038800561 -274.168838369615 -0.000010543790 -274.168847610544 -0.000009240928 -274.168848995678 -0.000001385135 -274.168807499257 0.000041496421 -274.168807631211 -0.000000131953 -274.168807639719 -0.000000008508 -274.168807643490 -0.000000003771 -274.168807644606 -0.000000001116 -274.168807644900 -0.000000000294 -274.168807644980 -0.000000000080 -274.168807644999 -0.000000000019 -274.168807645001 -0.000000000003 -274.168807645002 -0.000000000001 -274.168807645 16 0.7696 2.705902989238e+02 -1.264240349434e+03 4.035620960572e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 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. 0.7696 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.171760699414 -274.171913794174 -0.000153094760 -274.171947905004 -0.000034110830 -274.171956676567 -0.000008771563 -274.171964012246 -0.000007335679 -274.171965158780 -0.000001146534 -274.171925149772 0.000040009008 -274.171925281969 -0.000000132197 -274.171925289388 -0.000000007419 -274.171925292578 -0.000000003190 -274.171925293394 -0.000000000816 -274.171925293599 -0.000000000205 -274.171925293640 -0.000000000042 -274.171925293656 -0.000000000016 -274.171925293660 -0.000000000004 -274.171925293660 -0.000000000000 -274.171925294 16 0.7668 2.705877625015e+02 -1.264223840862e+03 4.035583403040e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 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. 0.7668 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.175011995120 -274.175156863033 -0.000144867913 -274.175186678949 -0.000029815916 -274.175193914720 -0.000007235771 -274.175199679522 -0.000005764802 -274.175200608395 -0.000000928874 -274.175161821910 0.000038786486 -274.175161953857 -0.000000131947 -274.175161960450 -0.000000006593 -274.175161963120 -0.000000002671 -274.175161963723 -0.000000000603 -274.175161963869 -0.000000000146 -274.175161963904 -0.000000000035 -274.175161963913 -0.000000000009 -274.175161963918 -0.000000000005 -274.175161963920 -0.000000000002 -274.175161964 16 0.7644 2.705854965096e+02 -1.264215995473e+03 4.035587495887e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 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. 0.7644 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.178348263725 -274.178485353110 -0.000137089385 -274.178511322762 -0.000025969651 -274.178517258672 -0.000005935910 -274.178521743886 -0.000004485214 -274.178522476411 -0.000000732525 -274.178484708736 0.000037767675 -274.178484838846 -0.000000130110 -274.178484844773 -0.000000005928 -274.178484847040 -0.000000002267 -274.178484847534 -0.000000000494 -274.178484847643 -0.000000000109 -274.178484847666 -0.000000000023 -274.178484847675 -0.000000000009 -274.178484847677 -0.000000000002 -274.178484847676 0.000000000000 -274.178484848 16 0.7625 2.705834962739e+02 -1.264217034567e+03 4.035633609640e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 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. 0.7625 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.181740252631 -274.181870106703 -0.000129854072 -274.181892716631 -0.000022609928 -274.181897603306 -0.000004886675 -274.181901081824 -0.000003478518 -274.181901646421 -0.000000564598 -274.181864568244 0.000037078177 -274.181864695847 -0.000000127603 -274.181864701263 -0.000000005417 -274.181864703258 -0.000000001995 -274.181864703653 -0.000000000395 -274.181864703754 -0.000000000101 -274.181864703775 -0.000000000020 -274.181864703772 0.000000000003 -274.181864703777 -0.000000000005 -274.181864704 15 0.7608 2.705817680429e+02 -1.264227140682e+03 4.035722009248e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 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. 0.7608 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.185161777661 -274.185285008115 -0.000123230454 -274.185304718572 -0.000019710457 -274.185308755202 -0.000004036631 -274.185311451531 -0.000002696329 -274.185311882674 -0.000000431143 -274.185275798008 0.000036084667 -274.185275923259 -0.000000125252 -274.185275928321 -0.000000005062 -274.185275930096 -0.000000001775 -274.185275930441 -0.000000000345 -274.185275930523 -0.000000000082 -274.185275930542 -0.000000000019 -274.185275930544 -0.000000000002 -274.185275930545 -0.000000000001 -274.185275931 15 0.7595 2.705803285676e+02 -1.264246468897e+03 4.035852945594e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 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. 0.7595 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.188590420943 -274.188707644659 -0.000117223715 -274.188724907578 -0.000017262919 -274.188728277849 -0.000003370271 -274.188730372822 -0.000002094973 -274.188695876412 0.000034496410 -274.188696027061 -0.000000150649 -274.188696045794 -0.000000018733 -274.188696059345 -0.000000013551 -274.188696063061 -0.000000003716 -274.188696064395 -0.000000001335 -274.188696064530 -0.000000000135 -274.188696064537 -0.000000000007 -274.188696064543 -0.000000000006 -274.188696065 14 0.7585 2.705792041043e+02 -1.264275192155e+03 4.036026806380e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 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. 0.7585 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.192006219787 -274.192118028870 -0.000111809083 -274.192133218328 -0.000015189458 -274.192136077800 -0.000002859472 -274.192137718703 -0.000001640903 -274.192104933657 0.000032785046 -274.192105078055 -0.000000144398 -274.192105093566 -0.000000015511 -274.192105105503 -0.000000011938 -274.192105108444 -0.000000002941 -274.192105109439 -0.000000000996 -274.192105109551 -0.000000000111 -274.192105109553 -0.000000000002 -274.192105109555 -0.000000000002 -274.192105110 14 0.7577 2.705784292318e+02 -1.264313552222e+03 4.036244380193e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 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. 0.7577 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.195391780870 -274.195498688466 -0.000106907596 -274.195512135260 -0.000013446794 -274.195514590798 -0.000002455538 -274.195515876274 -0.000001285476 -274.195485008103 0.000030868171 -274.195485147084 -0.000000138981 -274.195485159703 -0.000000012619 -274.195485170061 -0.000000010358 -274.195485172302 -0.000000002241 -274.195485173029 -0.000000000726 -274.195485173116 -0.000000000087 -274.195485173120 -0.000000000004 -274.195485173 13 0.7571 2.705780441935e+02 -1.264361838251e+03 4.036506776229e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 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. 0.7571 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.198731352140 -274.198833824535 -0.000102472396 -274.198845759257 -0.000011934721 -274.198847900925 -0.000002141668 -274.198848908569 -0.000001007644 -274.198820141992 0.000028766576 -274.198820275871 -0.000000133879 -274.198820285995 -0.000000010124 -274.198820294855 -0.000000008860 -274.198820296508 -0.000000001653 -274.198820297039 -0.000000000530 -274.198820297105 -0.000000000067 -274.198820297111 -0.000000000005 -274.198820297 13 0.7566 2.705780949652e+02 -1.264420327406e+03 4.036815043231e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 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. 0.7566 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.202011274058 -274.202109789528 -0.000098515471 -274.202120499139 -0.000010709610 -274.202122410388 -0.000001911249 -274.202123221188 -0.000000810801 -274.202096059461 0.000027161728 -274.202096189536 -0.000000130075 -274.202096197698 -0.000000008162 -274.202096205208 -0.000000007510 -274.202096206393 -0.000000001185 -274.202096206774 -0.000000000382 -274.202096206828 -0.000000000054 -274.202096206840 -0.000000000011 -274.202096207 13 0.7562 2.705786295012e+02 -1.264489268578e+03 4.037170153934e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 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. 0.7562 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.205218721474 -274.205313695420 -0.000094973946 -274.205323364627 -0.000009669207 -274.205325112949 -0.000001748322 -274.205325777582 -0.000000664633 -274.205299847894 0.000025929688 -274.205299975765 -0.000000127871 -274.205299982506 -0.000000006741 -274.205299988842 -0.000000006336 -274.205299989682 -0.000000000840 -274.205299989961 -0.000000000279 -274.205299990004 -0.000000000043 -274.205299990007 -0.000000000003 -274.205299990 13 0.7559 2.705796973520e+02 -1.264568877361e+03 4.037572928744e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 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. 0.7559 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.208341673015 -274.208433472494 -0.000091799480 -274.208442263554 -0.000008791059 -274.208443895177 -0.000001631624 -274.208444441472 -0.000000546295 -274.208419679903 0.000024761569 -274.208419806674 -0.000000126771 -274.208419812455 -0.000000005781 -274.208419817771 -0.000000005316 -274.208419818368 -0.000000000597 -274.208419818574 -0.000000000206 -274.208419818610 -0.000000000036 -274.208419818609 0.000000000001 -274.208419819 13 0.7557 2.705813487617e+02 -1.264659333383e+03 4.038024028287e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 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. 0.7557 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.211369519431 -274.211458457822 -0.000088938391 -274.211466511685 -0.000008053863 -274.211468054133 -0.000001542448 -274.211468511714 -0.000000457581 -274.211444575393 0.000023936321 -274.211444701566 -0.000000126172 -274.211444706692 -0.000000005126 -274.211444711142 -0.000000004450 -274.211444711591 -0.000000000450 -274.211444711731 -0.000000000140 -274.211444711753 -0.000000000022 -274.211444711765 -0.000000000012 -274.211444712 13 0.7555 2.705836331210e+02 -1.264760774978e+03 4.038523928392e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 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. 0.7555 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.214292092482 -274.214378475326 -0.000086382844 -274.214385910935 -0.000007435609 -274.214387393129 -0.000001482195 -274.214387777203 -0.000000384074 -274.214364191166 0.000023586037 -274.214364317118 -0.000000125951 -274.214364321846 -0.000000004728 -274.214364325569 -0.000000003723 -274.214364325902 -0.000000000333 -274.214364326004 -0.000000000102 -274.214364326027 -0.000000000023 -274.214364326027 -0.000000000000 -274.214364326 13 0.7553 2.705865984123e+02 -1.264873307009e+03 4.039072956347e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 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. 0.7553 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.217099441771 -274.217183528155 -0.000084086384 -274.217190448829 -0.000006920674 -274.217191893524 -0.000001444695 -274.217192226271 -0.000000332746 -274.217168660549 0.000023565722 -274.217168786802 -0.000000126253 -274.217168791302 -0.000000004500 -274.217168794433 -0.000000003131 -274.217168794703 -0.000000000270 -274.217168794771 -0.000000000068 -274.217168794791 -0.000000000020 -274.217168794794 -0.000000000003 -274.217168795 13 0.7552 2.705902910581e+02 -1.264997004563e+03 4.039671306280e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 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. 0.7552 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.219782558488 -274.219864531589 -0.000081973101 -274.219871006621 -0.000006475032 -274.219872432513 -0.000001425892 -274.219872721305 -0.000000288792 -274.219848496910 0.000024224396 -274.219848623093 -0.000000126183 -274.219848627449 -0.000000004357 -274.219848630127 -0.000000002677 -274.219848630348 -0.000000000221 -274.219848630407 -0.000000000059 -274.219848630420 -0.000000000013 -274.219848630420 -0.000000000001 -274.219848630 13 0.7552 2.705947561623e+02 -1.265131911395e+03 4.040319027650e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 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. 0.7552 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.222331760910 -274.222411761604 -0.000080000694 -274.222417853189 -0.000006091585 -274.222419270163 -0.000001416973 -274.222419525289 -0.000000255126 -274.222394562115 0.000024963174 -274.222394687396 -0.000000125282 -274.222394691649 -0.000000004253 -274.222394693999 -0.000000002350 -274.222394694181 -0.000000000182 -274.222394694228 -0.000000000046 -274.222394694240 -0.000000000012 -274.222394694239 0.000000000001 -274.222394694 13 0.7551 2.706000365749e+02 -1.265278024086e+03 4.041015950009e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 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. 0.7551 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.224738361347 -274.224816479263 -0.000078117915 -274.224822241793 -0.000005762530 -274.224823663991 -0.000001422198 -274.224823893611 -0.000000229620 -274.224798108982 0.000025784628 -274.224798232226 -0.000000123243 -274.224798236366 -0.000000004140 -274.224798238485 -0.000000002119 -274.224798238655 -0.000000000171 -274.224798238690 -0.000000000035 -274.224798238696 -0.000000000006 -274.224798238701 -0.000000000005 -274.224798239 13 0.7551 2.706061710313e+02 -1.265435260622e+03 4.041761536319e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 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. 0.7551 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.226994441956 -274.227070765421 -0.000076323464 -274.227076254014 -0.000005488594 -274.227077690519 -0.000001436505 -274.227077894711 -0.000000204192 -274.227050906433 0.000026988278 -274.227051026117 -0.000000119684 -274.227051030135 -0.000000004018 -274.227051032075 -0.000000001939 -274.227051032235 -0.000000000160 -274.227051032267 -0.000000000032 -274.227051032273 -0.000000000006 -274.227051032275 -0.000000000003 -274.227051032 13 0.7550 2.706131906914e+02 -1.265603415682e+03 4.042554679017e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 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. 0.7550 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.229092371994 -274.229166902768 -0.000074530775 -274.229172153472 -0.000005250703 -274.229173609409 -0.000001455937 -274.229173803762 -0.000000194353 -274.229145486972 0.000028316789 -274.229145602049 -0.000000115077 -274.229145605960 -0.000000003911 -274.229145607752 -0.000000001792 -274.229145607910 -0.000000000157 -274.229145607943 -0.000000000033 -274.229145607942 0.000000000001 -274.229145607950 -0.000000000008 -274.229145608 13 0.7550 2.706211141238e+02 -1.265782081039e+03 4.043393332543e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 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. 0.7550 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) 0.000 0.000 0.000 0.000 0.000 0.000 80.405 -0.452 75.754 0.957 1.374 75.658 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C H H H H H H H H H H C H H H 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 13 1 1 1 0.10586 -0.03551 0.19457 -0.04250 0.02300 -0.00213 0.00199 0.00624 0.00263 -0.01389 0.02545 0.00592 -0.00039 -0.00009 0.00032 -0.00023 0.03340 0.00028 -0.00049 -0.00035 119.00483 -39.91746 218.73155 -47.78025 25.85868 -2.39702 8.87843 27.88737 11.73992 -62.06663 113.77586 26.47654 -1.75730 -0.38525 1.44463 -1.02613 37.54746 1.26810 -2.19157 -1.55672 42.46388 -14.24354 78.04886 -17.04918 9.22702 -0.85531 3.16804 9.95091 4.18910 -22.14692 40.59806 9.44749 -0.62705 -0.13747 0.51548 -0.36615 13.39787 0.45249 -0.78201 -0.55548 39.69574 -13.31503 72.96099 -15.93777 8.62553 -0.79956 2.96152 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