Gaussian 16 30-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 27 27 (5D, 7F) def2SVP 132.1177 0 1 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;3;4;6;7;8;11;12;13;18;19;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8995,1.0933,-.4942;-1.3463,-.3412,-.4594;-1.2122,1.7397,.0988;-1.9426,1.475,-1.5228;-1.8152,-1.064,.8021;-1.5483,-.5352,1.7271;-1.5783,-2.1308,.8205;-1.2267,-.9199,-1.3792;-3.0106,-.6731,.086;-3.2945,.801,.0936;-3.476,1.2229,1.0957;-4.1262,1.0827,-.564;-3.5876,-1.3965,-.4939;.5292,-.0958,-.13;1.3047,-1.3407,-.3764;.8832,1.0627,.2171;2.7385,-1.054,.13;.8868,-2.2207,.142;1.3089,-1.5877,-1.4542;2.3148,1.4596,.398;3.2213,.3626,-.21;2.7537,-1.1809,1.2264;3.4337,-1.8014,-.2847;2.5457,2.4389,-.0524;2.5208,1.5754,1.4769;3.2331,.4817,-1.3077;4.2614,.494,.1318; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9671016.1.houk_pod_xgold.q/Gau-26807.inp" -scrdir="/work/9671016.1.houk_pod_xgold.q/" nproc=12 mem=24GB #p uwb97xd guess=(mix,always) def2svp irc=(LQA,calcfc,maxpoints=25) 1/10=4,18=10,26=3,38=1,42=25,44=3,45=2,172=1/1,23 2/12=2,17=6,18=5,29=1,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/10=4,18=10,26=3,42=25,44=3,45=2/23(2) 2/29=1/2 99/5=20/99 2/29=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 7/10=1,25=1/1,2,3,16 1/18=10,26=3,42=25,44=3,45=2/23(-8) 2/29=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/5=20,9=1/99 E-TS-housan-cyclohexyne-fo_tight_redo_irc 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 12 12 1 1 12 1 1 1 12 12 1 1 1 12 12 12 12 1 1 12 12 1 1 1 1 1 1 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 1 0 1 1 1 0 0 1 1 1 0 0 0 0 1 1 0 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Maximum points per path 25 Step size 0.100 bohr Integration scheme LQA Initial Hessian CalcFC Hessian evaluation All updating Hessian updating method Bofill 0.10000e-02 0.10000e-05 F 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 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. -10.29576 -10.28845 -10.28730 -10.28072 -10.27347 -10.23656 -0.99587 -0.91061 -0.83441 -0.81835 -0.80733 -0.76150 -0.69201 -0.68155 -0.66384 -0.63143 -0.61182 -0.55656 -0.55137 -0.53499 -0.52154 -0.50238 -0.49712 -0.48682 -0.48455 -0.46641 -0.45169 -0.43930 -0.42480 -0.41692 -0.40468 -0.40183 -0.39511 -0.34181 -0.29821 -0.23982 0.01691 0.11967 0.13911 0.14812 0.15872 0.16885 0.17892 0.18893 0.19205 0.20149 0.20689 0.21324 0.22077 0.22889 0.23066 0.24580 0.24673 0.25927 0.26758 0.29217 0.29456 0.30679 0.31761 0.33032 0.34851 0.35525 0.35929 0.40677 0.41914 0.45173 0.48226 0.50186 0.51217 0.52338 0.53237 0.54552 0.54585 0.56462 0.59210 0.60307 0.61750 0.62072 0.64216 0.65514 0.66494 0.67179 0.68440 0.69718 0.70515 0.71675 0.71874 0.73051 0.73303 0.73903 0.74706 0.75353 0.75736 0.76588 0.76801 0.77127 0.77865 0.78200 0.78623 0.78723 0.79322 0.79818 0.80762 0.80974 0.81700 0.81908 0.83015 0.84411 0.86404 0.86591 0.87893 0.90703 0.92357 0.96400 0.97110 1.00439 1.02853 1.07179 1.12639 1.16368 1.20068 1.20798 1.24036 1.26247 1.28161 1.30859 1.34972 1.36813 1.37738 1.40713 1.44714 1.45674 1.50082 1.52063 1.54244 1.58319 1.60461 1.63530 1.65331 1.68922 1.69616 1.72059 1.72974 1.75605 1.75942 1.76910 1.79775 1.81503 1.82964 1.83398 1.85554 1.86492 1.86799 1.88236 1.89068 1.89855 1.90226 1.90881 1.92357 1.93429 1.94515 1.94837 1.96756 1.97705 1.99195 1.99289 1.99886 2.00761 2.02444 2.03352 2.04206 2.04647 2.05670 2.06956 2.11401 2.11792 2.14379 2.17090 2.17654 2.20885 2.21543 2.24479 2.25784 2.27337 2.29622 2.32525 2.32990 2.34455 2.35337 2.37672 2.41033 2.42743 2.45063 2.49233 2.49763 2.52165 2.54385 2.56193 2.56905 2.58917 2.62692 2.63970 2.65853 2.69962 2.71659 2.74042 2.75040 2.78207 2.81209 2.81871 2.86957 2.87472 2.88635 2.91130 2.94173 2.95821 2.99299 3.01142 3.02012 3.03390 3.08913 3.09649 3.10208 3.11819 3.13122 3.17217 3.19337 3.27405 3.29051 -10.34019 -10.32698 -10.32394 -10.30565 -10.29958 -10.29576 -10.28845 -10.28730 -10.28072 -10.27347 -10.23656 -0.99587 -0.91061 -0.83441 -0.81835 -0.80733 -0.76150 -0.69201 -0.68155 -0.66384 -0.63143 -0.61182 -0.55656 -0.55137 -0.53499 -0.52154 -0.50238 -0.49712 -0.48682 -0.48455 -0.46641 -0.45169 -0.43930 -0.42480 -0.41692 -0.40468 -0.40183 -0.39511 -0.34181 -0.29821 -0.23982 0.01691 0.11967 0.13911 0.14812 0.15872 0.16885 0.17892 0.18893 0.19205 0.20149 0.20689 0.21324 0.22077 0.22889 0.23066 0.24580 0.24673 0.25927 0.26758 0.29217 0.29456 0.30679 0.31761 0.33032 0.34851 0.35525 0.35929 0.40677 0.41914 0.45173 0.48226 0.50186 0.51217 0.52338 0.53237 0.54552 0.54585 0.56462 0.59210 0.60307 0.61750 0.62072 0.64216 0.65514 0.66494 0.67179 0.68440 0.69718 0.70515 0.71675 0.71874 0.73051 0.73303 0.73903 0.74706 0.75353 0.75736 0.76588 0.76801 0.77127 0.77865 0.78200 0.78623 0.78723 0.79322 0.79818 0.80762 0.80974 0.81700 0.81908 0.83015 0.84411 0.86404 0.86591 0.87893 0.90703 0.92357 0.96400 0.97110 1.00439 1.02853 1.07179 1.12639 1.16368 1.20068 1.20798 1.24036 1.26247 1.28161 1.30859 1.34972 1.36813 1.37738 1.40713 1.44714 1.45674 1.50082 1.52063 1.54244 1.58319 1.60461 1.63530 1.65331 1.68922 1.69616 1.72059 1.72974 1.75605 1.75942 1.76910 1.79775 1.81503 1.82964 1.83398 1.85554 1.86492 1.86799 1.88236 1.89068 1.89855 1.90226 1.90881 1.92357 1.93429 1.94515 1.94837 1.96756 1.97705 1.99195 1.99289 1.99886 2.00761 2.02444 2.03352 2.04206 2.04647 2.05670 2.06956 2.11401 2.11792 2.14379 2.17090 2.17654 2.20885 2.21543 2.24479 2.25784 2.27337 2.29622 2.32525 2.32990 2.34455 2.35337 2.37672 2.41033 2.42743 2.45063 2.49233 2.49763 2.52165 2.54385 2.56193 2.56905 2.58917 2.62692 2.63970 2.65853 2.69962 2.71659 2.74042 2.75040 2.78207 2.81209 2.81871 2.86957 2.87472 2.88635 2.91130 2.94173 2.95821 2.99299 3.01142 3.02012 3.03390 3.08913 3.09649 3.10208 3.11819 3.13122 3.17217 3.19337 3.27405 3.29051 -1.9531 -2.1555 -0.5266 2.9561 -62.6587 -68.6700 -67.8982 0.9452 1.5312 0.0691 3.7503 -2.2611 -1.4892 0.9452 1.5312 0.0691 -14.5664 -10.0285 -0.8041 -3.7147 -0.2889 -4.9300 -2.0773 -1.0743 -1.5794 -0.2719 -2236.8868 -543.7025 -189.8190 3.7381 31.6303 10.4608 -4.6095 2.2834 0.6427 -457.4344 -407.2542 -121.9430 8.0294 1.7383 -3.2674 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;3;4;6;7;8;11;12;13;18;19;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8575,1.0782,-.4357;-1.0586,-.2397,-.4357;-1.4443,1.7415,.3458;-1.7566,1.6168,-1.3918;-1.818,-1.135,.5727;-1.4474,-.9252,1.6012;-1.665,-2.2133,.403;-1.1664,-.7171,-1.4296;-3.2398,-.705,.4067;-3.3169,.7046,-.0963;-3.7378,1.3815,.6624;-3.9911,.7894,-.964;-4.1075,-1.3083,.6865;.4167,-.0735,-.1672;1.3224,-1.2826,-.3751;.9778,1.0678,.1984;2.743,-1.0546,.1519;.876,-2.1655,.1126;1.3447,-1.5147,-1.4561;2.3957,1.4319,.4087;3.2769,.331,-.2147;2.7416,-1.1549,1.2512;3.4142,-1.8383,-.2324;2.6238,2.4105,-.0455;2.6091,1.5333,1.4873;3.2733,.4469,-1.3118;4.3201,.4497,.1174; 0.000000 1.541128 0.000000 1.105124 2.164301 0.000000 1.101986 2.201773 1.769760 0.000000 2.432472 1.547659 2.909511 3.381674 0.000000 2.886317 2.184082 2.947388 3.938962 1.113181 0.000000 3.402165 2.228576 3.961335 4.230807 1.102228 1.772671 0.000000 2.165317 1.107867 3.045234 2.407684 2.146727 3.050920 2.417803 0.000000 2.408347 2.384082 3.035218 3.290182 1.494689 2.165159 2.180610 2.769687 0.000000 1.544150 2.471157 2.185633 2.223665 2.465501 3.005471 3.390049 2.902292 1.498673 0.000000 2.198469 3.318470 2.343098 2.863589 3.166531 3.383527 4.157728 3.923347 2.160290 1.100472 0.000000 2.216895 3.152390 3.017964 2.420854 3.284432 3.998823 4.036805 3.234972 2.162548 1.102109 1.749272 0.000000 3.466534 3.420063 4.063171 4.289759 2.298851 2.838882 2.620114 3.671121 1.093194 2.299930 2.715180 2.671722 0.000000 2.563291 1.508695 2.649564 3.013269 2.582252 2.706951 3.039338 2.124632 3.754730 3.814420 4.479402 4.561562 4.766690 0.000000 3.960961 2.600123 4.161647 4.349781 3.283627 3.421377 3.224352 2.761495 4.664626 5.054680 5.812064 5.733520 5.532739 1.525015 0.000000 2.905361 2.501667 2.518319 3.210424 3.578934 3.438243 4.218053 3.230116 4.579747 4.320039 4.748751 5.110608 5.634145 1.323235 2.443808 0.000000 5.104785 3.932103 5.038718 5.455780 4.581041 4.435872 4.564676 4.230638 5.998411 6.314929 6.942349 7.070593 6.875960 2.544825 1.532258 2.760913 0.000000 4.277245 2.784311 4.550021 4.847691 2.920815 3.025362 2.558008 2.940722 4.377169 5.085445 5.845627 5.794777 5.089122 2.160111 1.103058 3.236080 2.172880 0.000000 4.244904 2.905704 4.650601 4.407859 3.776645 4.182224 3.605970 2.634936 5.014373 5.339027 6.221639 5.832868 5.861737 2.144725 1.105793 3.088915 2.179976 1.761839 0.000000 4.350583 3.929236 3.852918 4.529555 4.936666 4.663404 5.456803 4.548133 6.026989 5.780734 6.138939 6.564108 7.062312 2.552262 3.022385 1.478904 2.523716 3.916445 3.642002 0.000000 5.193184 4.378452 4.959109 5.326769 5.359743 5.214860 5.592641 4.724107 6.627710 6.605377 7.146946 7.320843 7.617605 2.889049 2.539602 2.449350 1.529501 3.479115 2.946334 1.541756 0.000000 5.383723 4.257338 5.170141 5.907756 4.609832 4.209911 4.610650 4.759298 6.057464 6.479114 6.983070 7.349611 6.874025 2.930297 2.162289 3.026525 1.103895 2.407970 3.067582 2.742448 2.154858 0.000000 6.028183 4.754300 6.062522 6.326108 5.340312 5.275591 5.132579 4.865469 6.780065 7.196731 7.894303 7.891708 7.596145 3.479128 2.169092 3.816715 1.101112 2.582408 2.425880 3.484616 2.173743 1.766503 0.000000 4.691408 4.553612 4.141245 4.650809 5.716811 5.514797 6.322532 5.105181 6.655233 6.180925 6.483050 6.872268 7.724927 3.325063 3.929527 2.138127 3.472714 4.900982 4.362665 1.102674 2.186136 3.795661 4.325701 0.000000 4.884264 4.504854 4.216228 5.230251 5.249366 4.744775 5.786317 5.275166 6.355124 6.189676 6.402134 7.079920 7.336793 3.182141 3.613048 2.130574 2.915258 4.309909 4.421875 1.104261 2.188240 2.701836 3.869571 1.766085 0.000000 5.243260 4.472645 5.165192 5.164800 5.654675 5.714367 5.865562 4.591301 6.833819 6.706298 7.343510 7.280788 7.845381 3.121127 2.770339 2.817043 2.162909 3.821147 2.754688 2.168046 1.103196 3.068806 2.531249 2.425065 3.075158 0.000000 6.234087 5.450819 5.911744 6.369128 6.355664 6.111976 6.557042 5.818611 7.653031 7.644197 8.129896 8.388113 8.627740 3.948585 3.497100 3.399942 2.179758 4.324503 3.897115 2.180116 1.101224 2.520280 2.485532 2.597788 2.445057 1.771550 0.000000 2.7523193 0.6078292 0.5315830 Grimme-D2 -0.0190534844 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= 244 244 244 244 244 MxSgAt= 27 MxSgA2= 27. 0 forward 132.1177 0 1 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;3;4;6;7;8;11;12;13;18;19;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8995,1.0933,-.4942;-1.3463,-.3412,-.4594;-1.2122,1.7397,.0988;-1.9426,1.475,-1.5228;-1.8152,-1.064,.8021;-1.5483,-.5352,1.7271;-1.5783,-2.1308,.8205;-1.2267,-.9199,-1.3792;-3.0106,-.6731,.086;-3.2945,.801,.0936;-3.476,1.2229,1.0957;-4.1262,1.0827,-.564;-3.5876,-1.3965,-.4939;.5292,-.0958,-.13;1.3047,-1.3407,-.3764;.8832,1.0627,.2171;2.7385,-1.054,.13;.8868,-2.2207,.142;1.3089,-1.5877,-1.4542;2.3148,1.4596,.398;3.2213,.3626,-.21;2.7537,-1.1809,1.2264;3.4337,-1.8014,-.2847;2.5457,2.4389,-.0524;2.5208,1.5754,1.4769;3.2331,.4817,-1.3077;4.2614,.494,.1318; 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;3;4;6;7;8;11;12;13;18;19;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8994,1.0933,-.4942;-1.3463,-.3412,-.4594;-1.2122,1.7397,.0987;-1.9426,1.475,-1.5228;-1.8152,-1.064,.8021;-1.5483,-.5352,1.7271;-1.5783,-2.1308,.8205;-1.2267,-.9199,-1.3792;-3.0106,-.6731,.086;-3.2945,.801,.0936;-3.476,1.2229,1.0957;-4.1262,1.0827,-.564;-3.5876,-1.3965,-.4939;.5292,-.0958,-.13;1.3047,-1.3407,-.3764;.8832,1.0627,.2171;2.7385,-1.054,.1301;.8868,-2.2207,.142;1.3089,-1.5877,-1.4542;2.3148,1.4596,.398;3.2213,.3626,-.21;2.7537,-1.1809,1.2264;3.4337,-1.8014,-.2847;2.5457,2.4389,-.0524;2.5208,1.5754,1.4769;3.2331,.4817,-1.3077;4.2614,.4941,.1318; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0190394898 1 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;3;4;6;7;8;11;12;13;18;19;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8867,1.0883,-.4956;-1.369,-.3558,-.467;-1.1987,1.7319,.0952;-1.9304,1.4706,-1.524;-1.7972,-1.0723,.8057;-1.5309,-.5434,1.7302;-1.5599,-2.139,.8215;-1.1991,-.9292,-1.382;-2.9868,-.6821,.0743;-3.2805,.794,.0918;-3.4673,1.2118,1.0946;-4.1119,1.0745,-.5669;-3.5789,-1.4123,-.4816;.5629,-.1027,-.1274;1.3197,-1.3515,-.3791;.9035,1.0537,.2142;2.7547,-1.0626,.1276;.9011,-2.2298,.1405;1.3226,-1.5969,-1.457;2.3328,1.4542,.3969;3.237,.3546,-.2118;2.7693,-1.1905,1.2237;3.4499,-1.8094,-.2882;2.565,2.4329,-.0539;2.5383,1.5689,1.4758;3.2486,.4741,-1.3094;4.2773,.4851,.1298; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0190264970 2 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;3;4;6;7;8;11;12;13;18;19;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8885,1.0915,-.4948;-1.4067,-.362,-.4727;-1.2014,1.7329,.0947;-1.9331,1.4751,-1.5227;-1.7941,-1.0719,.8114;-1.5287,-.543,1.7357;-1.5567,-2.1384,.8249;-1.1849,-.929,-1.3807;-2.9791,-.6827,.0649;-3.2818,.795,.0924;-3.4732,1.2092,1.0958;-4.1126,1.0752,-.5675;-3.5871,-1.4198,-.4651;.5813,-.1014,-.1225;1.3199,-1.3539,-.3796;.9092,1.053,.2136;2.756,-1.0628,.1274;.9003,-2.2304,.1414;1.3213,-1.5974,-1.4575;2.336,1.4575,.3981;3.2377,.3551,-.2113;2.7701,-1.1918,1.2233;3.4512,-1.8088,-.2895;2.5693,2.4355,-.0531;2.5409,1.5711,1.477;3.249,.475,-1.3088;4.2781,.4848,.1301; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0190130687 3 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;3;4;6;7;8;11;12;13;18;19;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8903,1.0946,-.494;-1.4442,-.3682,-.479;-1.2053,1.7341,.0952;-1.936,1.4806,-1.5211;-1.7907,-1.0708,.8168;-1.5269,-.5416,1.7408;-1.5534,-2.1374,.8286;-1.1706,-.9275,-1.3769;-2.9732,-.6836,.0555;-3.2837,.7957,.0933;-3.4789,1.2066,1.0972;-4.1137,1.0762,-.5678;-3.5974,-1.4273,-.4461;.5998,-.1005,-.1176;1.3203,-1.3566,-.3801;.9155,1.0525,.2133;2.7575,-1.063,.1272;.8996,-2.231,.1425;1.3199,-1.598,-1.458;2.3397,1.4612,.3993;3.2387,.3556,-.2108;2.7712,-1.1933,1.2228;3.4529,-1.808,-.291;2.5741,2.4385,-.0524;2.5438,1.5739,1.4783;3.2497,.4761,-1.3082;4.2791,.4843,.1304; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0189976650 4 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;3;4;6;7;8;11;12;13;18;19;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8926,1.0973,-.4932;-1.4812,-.3741,-.4861;-1.2095,1.7342,.0968;-1.9395,1.4873,-1.519;-1.7876,-1.0687,.8213;-1.5254,-.5384,1.7447;-1.5499,-2.1354,.8325;-1.1575,-.9253,-1.372;-2.9698,-.6851,.0467;-3.2864,.7961,.0943;-3.4847,1.2037,1.0988;-4.1155,1.0776,-.5679;-3.6098,-1.4352,-.4251;.6187,-.1001,-.1127;1.3212,-1.3597,-.3805;.923,1.0522,.213;2.7594,-1.0634,.127;.8992,-2.2319,.1438;1.3188,-1.5989,-1.4585;2.3443,1.4655,.4008;3.24,.3563,-.2101;2.7727,-1.195,1.2223;3.4554,-1.807,-.2926;2.5797,2.4418,-.0519;2.5476,1.5775,1.4798;3.2505,.4774,-1.3074;4.2807,.4836,.1306; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0189776087 5 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;3;4;6;7;8;11;12;13;18;19;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8962,1.0996,-.4925;-1.5168,-.3798,-.4948;-1.2139,1.7317,.1;-1.9441,1.496,-1.5161;-1.7852,-1.0655,.8246;-1.5244,-.5321,1.7462;-1.5461,-2.1319,.8371;-1.1484,-.9229,-1.3672;-2.9702,-.6875,.0393;-3.2905,.7961,.0955;-3.4912,1.2002,1.1008;-4.1186,1.0794,-.5674;-3.625,-1.4437,-.402;.6384,-.1002,-.1074;1.3229,-1.3633,-.3809;.9318,1.0522,.213;2.7621,-1.0639,.1266;.8995,-2.2331,.1455;1.318,-1.6004,-1.459;2.3503,1.4703,.4025;3.2422,.3572,-.2092;2.7751,-1.1972,1.2216;3.4591,-1.8057,-.2944;2.5866,2.4457,-.0514;2.5529,1.5821,1.4815;3.2518,.479,-1.3063;4.2834,.4825,.1305; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0189495833 6 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;3;4;6;7;8;11;12;13;18;19;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9019,1.101,-.4921;-1.5489,-.3848,-.5052;-1.2192,1.7257,.1051;-1.9507,1.5075,-1.5118;-1.7844,-1.0607,.8256;-1.5239,-.5212,1.7436;-1.5424,-2.1265,.8423;-1.1451,-.9211,-1.3647;-2.9762,-.6908,.0346;-3.2967,.7954,.0971;-3.499,1.1966,1.1032;-4.1239,1.0813,-.5662;-3.6438,-1.4525,-.377;.6581,-.1008,-.1018;1.326,-1.3676,-.381;.9425,1.0525,.2132;2.7662,-1.0647,.1261;.9013,-2.2349,.1477;1.3181,-1.6027,-1.4593;2.3584,1.4758,.4046;3.2458,.3583,-.208;2.7792,-1.2001,1.2207;3.4647,-1.8039,-.2967;2.5955,2.4501,-.0512;2.5605,1.588,1.4835;3.254,.4812,-1.305;4.2879,.4807,.13; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0189133496 7 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;3;4;6;7;8;11;12;13;18;19;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9103,1.1009,-.4921;-1.5765,-.3891,-.5164;-1.2259,1.7166,.111;-1.9595,1.5197,-1.5069;-1.7857,-1.0547,.8238;-1.5238,-.507,1.7365;-1.5403,-2.1197,.8472;-1.1494,-.9207,-1.3664;-2.9868,-.6942,.0332;-3.3053,.7943,.0991;-3.5078,1.194,1.1057;-4.1317,1.0827,-.5643;-3.6633,-1.4595,-.3546;.6765,-.1016,-.0962;1.3308,-1.3718,-.3807;.9549,1.0527,.2137;2.772,-1.0655,.1254;.9053,-2.2371,.1503;1.3195,-1.6053,-1.459;2.3685,1.4812,.4068;3.2513,.3596,-.2066;2.7854,-1.2033,1.2197;3.4722,-1.802,-.2994;2.6057,2.4543,-.0513;2.5702,1.5944,1.4856;3.2577,.4835,-1.3035;4.2946,.4786,.129; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0188695299 8 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;3;4;6;7;8;11;12;13;18;19;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.921,1.0998,-.4925;-1.6005,-.3927,-.5273;-1.2339,1.7062,.1159;-1.9709,1.5306,-1.5022;-1.7891,-1.0484,.8201;-1.5236,-.4922,1.7265;-1.5407,-2.1126,.8509;-1.1595,-.9216,-1.3716;-2.9994,-.6968,.0337;-3.3159,.793,.1014;-3.5177,1.1927,1.1082;-4.1418,1.083,-.562;-3.6839,-1.4659,-.3328;.6922,-.1025,-.0907;1.3369,-1.3752,-.3797;.9683,1.0526,.2145;2.7796,-1.0662,.1247;.9118,-2.2392,.1533;1.3225,-1.6074,-1.4581;2.38,1.4859,.409;3.2588,.3607,-.2052;2.7941,-1.2065,1.2186;3.4808,-1.8004,-.3025;2.6169,2.4577,-.0517;2.5816,1.6005,1.4876;3.2634,.4857,-1.3019;4.3032,.4767,.1281; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0188206026 9 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;3;4;6;7;8;11;12;13;18;19;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9334,1.0985,-.4935;-1.6228,-.3958,-.5374;-1.2428,1.6963,.1188;-1.9846,1.5395,-1.4986;-1.7938,-1.0427,.8155;-1.5237,-.4789,1.7158;-1.5432,-2.1061,.853;-1.1747,-.9232,-1.3794;-3.0126,-.6989,.0355;-3.3278,.7919,.1039;-3.5288,1.1923,1.1106;-4.1537,1.0825,-.5595;-3.7008,-1.4698,-.3163;.7055,-.103,-.0857;1.3442,-1.3776,-.3781;.982,1.0519,.2155;2.7887,-1.0666,.1241;.9202,-2.241,.1565;1.3268,-1.6089,-1.4564;2.3923,1.4897,.4109;3.2681,.3616,-.204;2.8051,-1.2094,1.2175;3.49,-1.799,-.3059;2.6286,2.4603,-.0523;2.5941,1.6055,1.4892;3.2713,.4877,-1.3005;4.3133,.4752,.1277; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0187662461 10 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;3;4;6;7;8;11;12;13;18;19;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9467,1.097,-.4953;-1.6427,-.3982,-.5469;-1.2516,1.687,.1197;-2.0001,1.5476,-1.496;-1.7993,-1.0378,.8103;-1.5234,-.4676,1.7049;-1.5472,-2.1006,.8539;-1.1916,-.925,-1.388;-3.0263,-.7003,.0379;-3.3404,.7908,.1063;-3.5408,1.1921,1.1129;-4.1664,1.0815,-.5569;-3.7239,-1.4767,-.2927;.7166,-.1036,-.0811;1.3523,-1.379,-.376;.9958,1.0514,.2169;2.7986,-1.0669,.1233;.9296,-2.2423,.1598;1.3317,-1.6097,-1.4543;2.4048,1.4925,.4128;3.2784,.3623,-.2029;2.8174,-1.2123,1.2163;3.4996,-1.7978,-.3098;2.641,2.4623,-.0524;2.6073,1.6097,1.4908;3.2811,.4896,-1.2992;4.324,.4739,.1281; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0187143076 11 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;3;4;6;7;8;11;12;13;18;19;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9606,1.096,-.4973;-1.6652,-.4012,-.555;-1.2618,1.6806,.1179;-2.017,1.5517,-1.4953;-1.805,-1.0343,.8061;-1.5246,-.4591,1.6956;-1.5523,-2.0967,.8529;-1.2106,-.9267,-1.397;-3.039,-.7014,.0406;-3.353,.7904,.109;-3.5519,1.1936,1.115;-4.18,1.0798,-.5536;-3.7288,-1.4725,-.2924;.7278,-.1033,-.0766;1.3606,-1.3799,-.3735;1.0093,1.0501,.218;2.809,-1.0669,.1227;.9403,-2.2434,.1635;1.338,-1.6104,-1.4516;2.4173,1.4947,.4141;3.2895,.3628,-.202;2.8311,-1.2143,1.2154;3.509,-1.797,-.3136;2.6526,2.4635,-.0531;2.6206,1.6126,1.4917;3.2926,.491,-1.2982;4.3352,.473,.1291; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0186478622 12 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;3;4;6;7;8;11;12;13;18;19;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9742,1.0945,-.5004;-1.6747,-.4009,-.5632;-1.2731,1.674,.1172;-2.0381,1.5605,-1.4936;-1.8118,-1.0305,.7997;-1.5235,-.4484,1.6832;-1.5581,-2.0924,.8528;-1.2366,-.928,-1.4068;-3.0532,-.7019,.0436;-3.3656,.7889,.111;-3.5664,1.1921,1.1176;-4.195,1.0779,-.5497;-3.7726,-1.4902,-.2461;.7329,-.1045,-.0736;1.3694,-1.3803,-.371;1.0217,1.0503,.22;2.8192,-1.0673,.1216;.9518,-2.2442,.1679;1.3442,-1.6114,-1.4489;2.4294,1.4961,.4158;3.3003,.363,-.2007;2.8475,-1.2185,1.2137;3.5199,-1.7946,-.3194;2.668,2.4643,-.0523;2.6366,1.6161,1.4929;3.3068,.4933,-1.2965;4.3465,.4711,.1316; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0186091728 13 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;3;4;6;7;8;11;12;13;18;19;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.987,1.0942,-.503;-1.7001,-.4045,-.5695;-1.2833,1.6723,.1123;-2.0526,1.5605,-1.4954;-1.816,-1.0281,.7962;-1.5238,-.4457,1.677;-1.5635,-2.0902,.8491;-1.2388,-.9293,-1.4146;-3.0642,-.7032,.047;-3.3766,.789,.1133;-3.5739,1.1952,1.1186;-4.2061,1.0761,-.5476;-3.7661,-1.4786,-.254;.7443,-.1028,-.0694;1.3767,-1.3802,-.3685;1.0338,1.0481,.221;2.8291,-1.067,.1209;.9607,-2.244,.1711;1.3494,-1.6112,-1.4462;2.4404,1.4974,.4169;3.3108,.3632,-.1997;2.8595,-1.2208,1.2125;3.5267,-1.7944,-.324;2.6766,2.4647,-.0527;2.6462,1.6166,1.4938;3.3184,.4943,-1.2955;4.3559,.4709,.1348; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0185412087 14 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;3;4;6;7;8;11;12;13;18;19;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0032,1.0929,-.5067;-1.7139,-.4055,-.5763;-1.2949,1.6696,.1051;-2.0746,1.5603,-1.4983;-1.8241,-1.0264,.7919;-1.5258,-.441,1.669;-1.5706,-2.0882,.8453;-1.2818,-.9305,-1.4207;-3.0759,-.7025,.0496;-3.3904,.7888,.1167;-3.5846,1.1968,1.1221;-4.223,1.074,-.5415;-3.7816,-1.4815,-.2456;.7519,-.1038,-.0665;1.3864,-1.3804,-.3655;1.0466,1.0486,.2228;2.8405,-1.0673,.1199;.9726,-2.2444,.176;1.3563,-1.6124,-1.4428;2.4531,1.4984,.4182;3.323,.3634,-.1986;2.8751,-1.2232,1.211;3.5369,-1.7939,-.3286;2.6893,2.4654,-.0526;2.6601,1.6185,1.495;3.333,.4958,-1.2942;4.3681,.4699,.1375; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0184897733 15 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;3;4;6;7;8;11;12;13;18;19;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.017,1.0921,-.5115;-1.7333,-.4062,-.5815;-1.3056,1.6689,.0967;-2.0938,1.5606,-1.5021;-1.8303,-1.0245,.786;-1.5281,-.4399,1.6624;-1.5774,-2.0866,.841;-1.2679,-.9324,-1.4284;-3.0909,-.7038,.0519;-3.4019,.7883,.1197;-3.5905,1.1969,1.1261;-4.2365,1.0753,-.535;-3.8065,-1.4877,-.2222;.7605,-.1025,-.0618;1.3949,-1.3799,-.363;1.0601,1.0471,.2244;2.8511,-1.0672,.1191;.9818,-2.2436,.1791;1.3614,-1.6116,-1.4404;2.4653,1.4995,.4194;3.3345,.3635,-.1981;2.8869,-1.2247,1.2099;3.5456,-1.794,-.3316;2.7006,2.4661,-.0521;2.672,1.6198,1.4961;3.344,.497,-1.2935;4.379,.4695,.1386; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0184256394 16 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;3;4;6;7;8;11;12;13;18;19;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0329,1.0916,-.5159;-1.7487,-.4078,-.5883;-1.3177,1.6681,.0881;-2.1156,1.5608,-1.5063;-1.839,-1.0234,.7825;-1.5317,-.4364,1.6557;-1.584,-2.0849,.8367;-1.3052,-.9312,-1.4325;-3.1036,-.7049,.0557;-3.4144,.7881,.1226;-3.598,1.1965,1.1299;-4.2523,1.0752,-.5279;-3.8146,-1.4845,-.2197;.7691,-.1023,-.0592;1.4042,-1.3795,-.3605;1.0734,1.0466,.2261;2.862,-1.0671,.1187;.9925,-2.2437,.182;1.3685,-1.6112,-1.4376;2.4783,1.5006,.421;3.3463,.3636,-.1973;2.9005,-1.2265,1.2093;3.5554,-1.7934,-.3347;2.7138,2.4668,-.0514;2.6862,1.6213,1.4973;3.3561,.4982,-1.2925;4.391,.4683,.1397; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0183647852 17 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;3;4;6;7;8;11;12;13;18;19;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0483,1.0901,-.5201;-1.7697,-.4098,-.5928;-1.3274,1.6652,.08;-2.1349,1.5579,-1.5101;-1.8473,-1.0223,.7785;-1.5368,-.4343,1.6497;-1.5923,-2.0839,.8329;-1.3152,-.9339,-1.4374;-3.1144,-.7041,.055;-3.427,.7881,.1266;-3.6044,1.1977,1.1344;-4.2674,1.0747,-.5206;-3.8326,-1.4871,-.2075;.7781,-.1016,-.055;1.4137,-1.3787,-.358;1.087,1.0463,.2279;2.8732,-1.0669,.1184;1.0033,-2.2435,.1846;1.376,-1.6102,-1.4352;2.4913,1.5013,.422;3.3585,.3636,-.1972;2.9131,-1.2268,1.2088;3.5644,-1.7939,-.3366;2.7249,2.4672,-.0514;2.6991,1.6218,1.4983;3.3676,.4987,-1.2923;4.4029,.4678,.1399; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0183004751 18 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;3;4;6;7;8;11;12;13;18;19;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0634,1.0891,-.5254;-1.7771,-.4083,-.599;-1.3437,1.6666,.0712;-2.1587,1.5603,-1.5141;-1.8567,-1.0204,.7721;-1.5417,-.4307,1.6414;-1.5989,-2.0815,.8296;-1.3285,-.9339,-1.4451;-3.135,-.7075,.0634;-3.4392,.7868,.1288;-3.6125,1.1968,1.1375;-4.2832,1.0752,-.5133;-3.846,-1.4872,-.2038;.7847,-.1007,-.0523;1.4232,-1.3781,-.3557;1.1007,1.0459,.2298;2.8838,-1.0672,.1179;1.0139,-2.2431,.1875;1.383,-1.6096,-1.4328;2.5046,1.5022,.4234;3.3701,.3633,-.1966;2.927,-1.2291,1.2079;3.5745,-1.7934,-.34;2.7401,2.4678,-.0505;2.7148,1.6235,1.4993;3.3803,.4997,-1.2916;4.4148,.466,.1408; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0182400095 19 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;3;4;6;7;8;11;12;13;18;19;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0771,1.0894,-.5286;-1.8046,-.4129,-.601;-1.3531,1.6713,.0588;-2.1839,1.5508,-1.5196;-1.8629,-1.0212,.7725;-1.5472,-.4305,1.6386;-1.6094,-2.0826,.8238;-1.3575,-.933,-1.4478;-3.1323,-.7041,.0552;-3.4489,.7874,.1328;-3.6174,1.1957,1.1428;-4.299,1.0736,-.5029;-3.8638,-1.4891,-.1898;.7941,-.0994,-.0488;1.4303,-1.377,-.3531;1.1111,1.0451,.2312;2.8929,-1.0666,.118;1.0256,-2.2431,.191;1.3919,-1.6083,-1.4297;2.5148,1.5024,.424;3.3801,.3631,-.1963;2.9425,-1.2302,1.2076;3.5823,-1.7923,-.3432;2.7521,2.4667,-.0507;2.7293,1.6225,1.4991;3.3949,.4995,-1.2912;4.4248,.4647,.1429; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0181812106 20 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;3;4;6;7;8;11;12;13;18;19;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0903,1.0879,-.5355;-1.8053,-.4105,-.6078;-1.3591,1.6734,.0427;-2.209,1.5453,-1.5276;-1.8709,-1.0201,.7653;-1.5506,-.4308,1.6325;-1.6178,-2.0824,.8197;-1.3689,-.9385,-1.4579;-3.1552,-.707,.066;-3.4588,.7871,.1367;-3.6196,1.194,1.1491;-4.3137,1.0757,-.4913;-3.8733,-1.4858,-.1884;.7983,-.0994,-.0468;1.439,-1.3764,-.351;1.1218,1.0462,.233;2.9022,-1.0669,.1172;1.0354,-2.2429,.1938;1.3986,-1.6078,-1.4279;2.5259,1.5029,.4255;3.3904,.3629,-.195;2.9552,-1.2325,1.2062;3.5904,-1.7917,-.3472;2.7637,2.4673,-.0497;2.741,1.6228,1.5005;3.4088,.5008,-1.2897;4.4341,.4636,.1476; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0181224001 21 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;3;4;6;7;8;11;12;13;18;19;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1054,1.0865,-.5409;-1.8287,-.4143,-.6112;-1.3722,1.6718,.032;-2.2253,1.546,-1.5322;-1.8789,-1.0203,.7629;-1.5539,-.4298,1.6271;-1.6231,-2.0818,.8171;-1.3844,-.9403,-1.4605;-3.162,-.706,.0633;-3.4692,.7875,.1414;-3.6193,1.1951,1.1547;-4.3257,1.0801,-.4819;-3.8877,-1.4872,-.18;.8089,-.0976,-.0426;1.447,-1.3754,-.349;1.1349,1.0453,.2343;2.9123,-1.0667,.1168;1.0419,-2.2411,.1958;1.4016,-1.6071,-1.4258;2.5379,1.504,.4265;3.4018,.363,-.1944;2.9624,-1.2337,1.2055;3.5979,-1.7928,-.3485;2.7732,2.4685,-.049;2.7496,1.625,1.502;3.417,.5021,-1.2888;4.4451,.4632,.1483; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0180556641 22 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;3;4;6;7;8;11;12;13;18;19;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1204,1.0852,-.5449;-1.845,-.4157,-.6177;-1.3806,1.6645,.0292;-2.2394,1.5477,-1.5341;-1.8886,-1.0197,.7581;-1.558,-.4279,1.6198;-1.6305,-2.0806,.8126;-1.4027,-.9425,-1.4662;-3.178,-.7075,.0678;-3.4813,.7874,.1436;-3.6271,1.1972,1.1562;-4.3389,1.0791,-.478;-3.9028,-1.4895,-.17;.8174,-.0967,-.0393;1.4569,-1.374,-.3472;1.1494,1.046,.2364;2.923,-1.0666,.1172;1.0511,-2.2404,.1962;1.4093,-1.6038,-1.4241;2.552,1.505,.428;3.4138,.3628,-.1945;2.9726,-1.2331,1.2062;3.6071,-1.794,-.348;2.7856,2.4692,-.049;2.7639,1.6265,1.5033;3.4241,.5017,-1.289;4.4581,.4624,.1442; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0179840474 23 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;3;4;6;7;8;11;12;13;18;19;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1354,1.0829,-.5484;-1.8624,-.4177,-.6212;-1.3951,1.6621,.0217;-2.2591,1.5457,-1.5373;-1.8992,-1.0197,.7535;-1.5656,-.4276,1.6134;-1.6412,-2.0807,.8079;-1.4189,-.9437,-1.4698;-3.1913,-.7077,.0688;-3.4941,.7872,.1465;-3.6351,1.1978,1.1597;-4.3538,1.0794,-.4723;-3.9186,-1.4891,-.1642;.8262,-.0943,-.0356;1.4665,-1.3722,-.345;1.1645,1.0458,.2387;2.9336,-1.0663,.1176;1.0609,-2.2393,.1976;1.4175,-1.6008,-1.4222;2.5663,1.5059,.4286;3.4258,.3623,-.1951;2.9847,-1.2325,1.2066;3.6162,-1.7947,-.3486;2.7996,2.4696,-.0492;2.7801,1.627,1.5035;3.4354,.5012,-1.2897;4.4703,.4609,.1431; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0179103626 24 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;3;4;6;7;8;11;12;13;18;19;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1506,1.082,-.5522;-1.8799,-.4194,-.6271;-1.4049,1.6603,.015;-2.2786,1.5447,-1.5404;-1.9094,-1.0199,.7503;-1.5706,-.4261,1.6076;-1.6512,-2.0808,.8049;-1.4371,-.9455,-1.4756;-3.2054,-.7089,.0712;-3.5066,.7866,.1488;-3.6437,1.1975,1.1623;-4.3686,1.0794,-.4666;-3.9342,-1.4906,-.1564;.8345,-.0927,-.0323;1.476,-1.3702,-.343;1.1793,1.0462,.2409;2.9441,-1.066,.1178;1.0711,-2.2381,.1989;1.4256,-1.598,-1.4203;2.5809,1.5068,.4296;3.4382,.3618,-.1952;2.9963,-1.2323,1.2067;3.6251,-1.7954,-.349;2.814,2.4699,-.0493;2.7963,1.6281,1.5042;3.4471,.5011,-1.2897;4.483,.459,.1423; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0178318928 25 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;3;4;6;7;8;11;12;13;18;19;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1657,1.0799,-.5554;-1.8953,-.4212,-.6287;-1.4203,1.66,.0078;-2.2979,1.5417,-1.5434;-1.9212,-1.0207,.7459;-1.5815,-.4284,1.603;-1.6635,-2.0818,.7998;-1.4545,-.9473,-1.4784;-3.2197,-.7092,.0715;-3.5194,.7863,.151;-3.6517,1.1971,1.1653;-4.3834,1.0803,-.4608;-3.9502,-1.49,-.1532;.8435,-.09,-.0286;1.4853,-1.3682,-.3408;1.1944,1.0468,.243;2.9545,-1.0658,.1178;1.0806,-2.2364,.2006;1.4332,-1.595,-1.4182;2.5956,1.5079,.4299;3.4505,.3611,-.1959;3.0084,-1.2324,1.2067;3.6339,-1.7961,-.3501;2.8289,2.4703,-.0506;2.8131,1.6297,1.504;3.4588,.5004,-1.2903;4.4956,.457,.141; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0190686966 1 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;3;4;6;7;8;11;12;13;18;19;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8821,1.0815,-.4974;-1.2935,-.3435,-.4564;-1.1955,1.7307,.0977;-1.9247,1.4625,-1.5262;-1.8031,-1.0726,.7939;-1.5357,-.544,1.7194;-1.5665,-2.1395,.815;-1.2242,-.9275,-1.3809;-3.0044,-.681,.093;-3.2783,.7911,.0908;-3.4545,1.2172,1.0923;-4.1105,1.074,-.5655;-3.5662,-1.3975,-.5108;.5256,-.1058,-.1373;1.3197,-1.3469,-.3781;.893,1.0549,.2155;2.7524,-1.0622,.1279;.9025,-2.2286,.1388;1.3253,-1.5955,-1.4559;2.3269,1.448,.3946;3.2356,.3538,-.2128;2.7681,-1.1882,1.2245;3.4476,-1.8103,-.2857;2.5565,2.428,-.0556;2.5334,1.5649,1.4735;3.2477,.4724,-1.3105;4.2757,.4861,.1293; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0190686279 2 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;3;4;6;7;8;11;12;13;18;19;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8803,1.0804,-.4978;-1.2624,-.3383,-.451;-1.2128,1.7387,.098;-1.9214,1.4614,-1.5268;-1.8027,-1.0711,.7872;-1.542,-.5459,1.717;-1.5695,-2.1394,.8135;-1.2449,-.9279,-1.3781;-3.023,-.6845,.101;-3.2772,.789,.0896;-3.448,1.22,1.0907;-4.1093,1.0764,-.5651;-3.5724,-1.3951,-.5174;.5046,-.111,-.1442;1.3231,-1.3443,-.3767;.8994,1.0552,.2154;2.7525,-1.063,.128;.8999,-2.2239,.1387;1.3249,-1.5914,-1.4545;2.3269,1.4492,.3959;3.2347,.3535,-.2133;2.7686,-1.1875,1.2248;3.4502,-1.8095,-.2834;2.5538,2.4271,-.0584;2.5367,1.5655,1.4738;3.2467,.4727,-1.3107;4.2733,.489,.1301; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0190674153 3 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;3;4;6;7;8;11;12;13;18;19;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8783,1.0792,-.4983;-1.2309,-.3325,-.4457;-1.229,1.7484,.0986;-1.919,1.4619,-1.527;-1.8027,-1.0691,.7796;-1.5486,-.5483,1.7156;-1.571,-2.1386,.8128;-1.2574,-.9255,-1.3726;-3.0427,-.6887,.1101;-3.2762,.7866,.0879;-3.4438,1.2212,1.0887;-4.108,1.0797,-.5652;-3.5816,-1.3958,-.5192;.4845,-.115,-.1508;1.3258,-1.3419,-.3755;.9053,1.0544,.215;2.7527,-1.0635,.1281;.8982,-2.2199,.1387;1.3248,-1.5881,-1.4534;2.3273,1.4501,.3973;3.234,.3532,-.2136;2.7696,-1.1875,1.2249;3.4523,-1.8086,-.2823;2.5524,2.4269,-.0607;2.5407,1.5671,1.4744;3.2457,.4734,-1.3107;4.2717,.4912,.1307; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0190686702 4 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;3;4;6;7;8;11;12;13;18;19;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8758,1.0776,-.4987;-1.1993,-.3262,-.4403;-1.2432,1.7589,.0996;-1.9165,1.4618,-1.5272;-1.8031,-1.0668,.7712;-1.5559,-.5511,1.7132;-1.5721,-2.1371,.8115;-1.2648,-.9207,-1.3658;-3.0626,-.6934,.1205;-3.275,.784,.0859;-3.4395,1.2219,1.0861;-4.1063,1.0832,-.5656;-3.5912,-1.397,-.5214;.4653,-.1179,-.1569;1.3276,-1.3395,-.3746;.91,1.0528,.2141;2.7527,-1.0637,.1284;.8975,-2.2167,.1387;1.3255,-1.5857,-1.4525;2.3279,1.4504,.3986;3.2336,.3531,-.2138;2.7705,-1.1876,1.2251;3.4533,-1.808,-.2817;2.5506,2.4264,-.0628;2.5441,1.5686,1.4751;3.2447,.4741,-1.3106;4.2707,.4928,.1308; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0190736068 5 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;3;4;6;7;8;11;12;13;18;19;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8728,1.0759,-.4991;-1.168,-.3194,-.4345;-1.2574,1.7699,.1005;-1.9134,1.4607,-1.5276;-1.8039,-1.0641,.7619;-1.5642,-.5543,1.7099;-1.5731,-2.135,.809;-1.2673,-.9137,-1.3583;-3.0827,-.6985,.1322;-3.2737,.7809,.0834;-3.4343,1.2225,1.0827;-4.104,1.087,-.5664;-3.6006,-1.3974,-.5244;.4473,-.1198,-.1627;1.3287,-1.3369,-.3739;.9137,1.0504,.2129;2.7527,-1.0635,.1288;.8975,-2.2139,.1386;1.327,-1.5838,-1.4517;2.3286,1.4502,.3998;3.2334,.353,-.214;2.7715,-1.1875,1.2255;3.4534,-1.8075,-.2814;2.5482,2.4256,-.0649;2.5469,1.57,1.4757;3.2436,.4748,-1.3106;4.2702,.494,.1304; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0190828660 6 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;3;4;6;7;8;11;12;13;18;19;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.869,1.0738,-.4994;-1.1378,-.312,-.4284;-1.2722,1.782,.1012;-1.9094,1.4582,-1.5282;-1.8051,-1.0612,.7516;-1.5734,-.5581,1.7059;-1.574,-2.1324,.8049;-1.2641,-.9045,-1.3506;-3.1033,-.7043,.1455;-3.2721,.7774,.0803;-3.4281,1.2233,1.0785;-4.101,1.0911,-.5678;-3.6101,-1.3971,-.5278;.4311,-.1206,-.1679;1.3289,-1.3341,-.3735;.9166,1.0471,.2112;2.7525,-1.0628,.1294;.8981,-2.2115,.1384;1.3291,-1.5821,-1.4509;2.3294,1.4494,.4009;3.2334,.353,-.2141;2.7725,-1.1872,1.2259;3.4525,-1.8071,-.2814;2.5452,2.4243,-.0669;2.5491,1.571,1.4762;3.2422,.4753,-1.3106;4.2702,.4949,.1295; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0190966215 7 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;3;4;6;7;8;11;12;13;18;19;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8642,1.0716,-.4995;-1.1099,-.3038,-.4219;-1.288,1.7955,.1016;-1.904,1.4539,-1.5293;-1.8066,-1.058,.7398;-1.5836,-.5627,1.7008;-1.5745,-2.1293,.7982;-1.2547,-.8929,-1.3435;-3.125,-.7109,.1609;-3.2702,.773,.0766;-3.4207,1.2247,1.073;-4.097,1.0952,-.5703;-3.6206,-1.3959,-.5306;.418,-.1205,-.1725;1.3285,-1.3308,-.3732;.9192,1.0432,.2092;2.752,-1.0617,.1301;.8988,-2.209,.1381;1.3316,-1.5803,-1.4502;2.3301,1.448,.4018;3.2337,.3531,-.2143;2.7734,-1.1865,1.2266;3.4505,-1.8069,-.2817;2.5416,2.4225,-.0688;2.5505,1.5716,1.4768;3.2406,.4758,-1.3107;4.2708,.4956,.1281; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0191136062 8 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;3;4;6;7;8;11;12;13;18;19;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8581,1.069,-.4996;-1.0864,-.2948,-.4153;-1.305,1.8102,.1015;-1.8964,1.4472,-1.5312;-1.8089,-1.0549,.7264;-1.5943,-.5689,1.6944;-1.5743,-2.1259,.7871;-1.2397,-.8787,-1.3384;-3.1486,-.7184,.1791;-3.2676,.7677,.0719;-3.412,1.2274,1.0655;-4.0916,1.0989,-.5744;-3.6339,-1.3942,-.5308;.4102,-.1194,-.1758;1.3273,-1.3269,-.3731;.9219,1.0393,.2068;2.7511,-1.06,.1311;.8989,-2.2059,.1376;1.3342,-1.5779,-1.4498;2.3308,1.4458,.4026;3.2344,.3531,-.2145;2.7739,-1.1851,1.2275;3.4472,-1.8068,-.2818;2.5377,2.4202,-.0703;2.5511,1.5713,1.4773;3.2388,.4761,-1.3109;4.2721,.496,.1259; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0191281810 9 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;3;4;6;7;8;11;12;13;18;19;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8512,1.0664,-.4998;-1.0705,-.2852,-.4096;-1.3209,1.824,.1006;-1.8863,1.4385,-1.5338;-1.8124,-1.0529,.7114;-1.6032,-.578,1.6863;-1.5735,-2.1232,.7695;-1.2234,-.862,-1.3374;-3.1737,-.7266,.2001;-3.2646,.7614,.0659;-3.4032,1.2326,1.055;-4.0847,1.1006,-.5812;-3.6534,-1.3932,-.5236;.4096,-.1175,-.177;1.3261,-1.3225,-.3733;.926,1.0365,.2047;2.7497,-1.0578,.1324;.8979,-2.2019,.1367;1.3365,-1.5741,-1.4498;2.3321,1.4431,.4031;3.2358,.3532,-.2149;2.7732,-1.1824,1.2288;3.4429,-1.8069,-.2809;2.5347,2.4178,-.0709;2.5511,1.5696,1.4778;3.2371,.476,-1.3113;4.2742,.4961,.123; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0191306121 10 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;3;4;6;7;8;11;12;13;18;19;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8449,1.0641,-.5006;-1.0614,-.2762,-.4065;-1.3305,1.8316,.0991;-1.8754,1.4306,-1.5368;-1.8181,-1.0542,.6962;-1.6054,-.5932,1.6771;-1.5745,-2.1241,.7438;-1.2102,-.8448,-1.3422;-3.1978,-.7336,.2231;-3.2622,.7549,.059;-3.3985,1.2414,1.0411;-4.0776,1.097,-.5923;-3.6828,-1.3947,-.5013;.4126,-.1149,-.1754;1.3257,-1.3179,-.3737;.9321,1.0364,.2032;2.7482,-1.0552,.1341;.8965,-2.1978,.1345;1.3381,-1.5684,-1.4504;2.3353,1.4408,.4034;3.2382,.3529,-.2159;2.7701,-1.1775,1.2308;3.4387,-1.8078,-.2771;2.5361,2.4164,-.0689;2.5519,1.5653,1.4788;3.2363,.4751,-1.3124;4.2775,.495,.1193; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0191137050 11 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;3;4;6;7;8;11;12;13;18;19;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8415,1.0624,-.502;-1.058,-.2704,-.4064;-1.3399,1.8375,.1002;-1.8651,1.4261,-1.5393;-1.8246,-1.0611,.6821;-1.6013,-.6205,1.6705;-1.5824,-2.1323,.7089;-1.1943,-.8286,-1.3496;-3.2153,-.7365,.2447;-3.2619,.7499,.0514;-3.4002,1.2562,1.0232;-4.0721,1.0874,-.6089;-3.7308,-1.4001,-.4546;.4143,-.1111,-.1714;1.326,-1.3129,-.374;.9389,1.0389,.2028;2.7472,-1.0528,.1365;.8957,-2.1943,.1303;1.3405,-1.559,-1.4518;2.3421,1.4394,.4038;3.2421,.352,-.2179;2.7651,-1.1693,1.2341;3.4356,-1.8103,-.2688;2.5434,2.4164,-.0653;2.5579,1.5595,1.4799;3.2364,.4729,-1.3145;4.2828,.4923,.1138; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0190736957 12 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;3;4;6;7;8;11;12;13;18;19;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8415,1.0616,-.5029;-1.0549,-.2687,-.4089;-1.3367,1.8289,.1011;-1.8618,1.4296,-1.5387;-1.8282,-1.0705,.6688;-1.5862,-.6516,1.6634;-1.5945,-2.1446,.6757;-1.1933,-.8226,-1.3595;-3.2271,-.7352,.2636;-3.2644,.7483,.0439;-3.4166,1.2719,1.0049;-4.0707,1.0719,-.6287;-3.7886,-1.4138,-.3875;.4146,-.1072,-.1675;1.3266,-1.3083,-.374;.9446,1.0433,.2033;2.7467,-1.0508,.1394;.8955,-2.1924,.1253;1.3418,-1.549,-1.4531;2.3499,1.4391,.4046;3.2465,.3508,-.2197;2.7594,-1.1612,1.2378;3.4336,-1.8134,-.259;2.5556,2.4179,-.0588;2.5652,1.5526,1.4814;3.2384,.4699,-1.3166;4.2885,.488,.1091; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0190295632 13 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;3;4;6;7;8;11;12;13;18;19;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8428,1.0611,-.5026;-1.062,-.267,-.4094;-1.3642,1.8476,.1128;-1.8555,1.4322,-1.5376;-1.8316,-1.0795,.6585;-1.5904,-.6828,1.6623;-1.6043,-2.1548,.6458;-1.1693,-.8112,-1.359;-3.2316,-.7334,.2751;-3.2668,.746,.0358;-3.4229,1.2861,.9871;-4.0695,1.0641,-.6449;-3.8621,-1.4264,-.3055;.4193,-.1029,-.1651;1.328,-1.3044,-.3737;.9503,1.0447,.204;2.7478,-1.0499,.1419;.8941,-2.1882,.122;1.3461,-1.5388,-1.4538;2.3569,1.4386,.405;3.2505,.3492,-.2212;2.7591,-1.1564,1.2406;3.4341,-1.8152,-.2521;2.5614,2.4167,-.0611;2.5785,1.5532,1.481;3.2385,.4679,-1.3181;4.2931,.4871,.1051; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0189912098 14 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;3;4;6;7;8;11;12;13;18;19;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8444,1.0625,-.5018;-1.0474,-.2653,-.4121;-1.3326,1.8124,.1086;-1.8584,1.4409,-1.534;-1.8331,-1.086,.6496;-1.5641,-.7053,1.6545;-1.6122,-2.1634,.6214;-1.178,-.81,-1.3739;-3.2373,-.7299,.2869;-3.271,.7459,.0298;-3.4536,1.2943,.9732;-4.0709,1.0429,-.6643;-3.9008,-1.4408,-.2232;.4105,-.1019,-.1636;1.3285,-1.3017,-.3737;.9522,1.0488,.2051;2.7472,-1.0492,.1436;.8963,-2.1905,.1175;1.3463,-1.5361,-1.4548;2.361,1.4386,.4054;3.2532,.3485,-.2215;2.7543,-1.1523,1.2427;3.4312,-1.8182,-.2474;2.5733,2.4183,-.0532;2.5776,1.5469,1.4822;3.2421,.4645,-1.3186;4.2979,.4806,.1023; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0189519754 15 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;3;4;6;7;8;11;12;13;18;19;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8443,1.061,-.5002;-1.0644,-.2668,-.4164;-1.3509,1.8262,.1263;-1.8537,1.4525,-1.5277;-1.8309,-1.0912,.6405;-1.5571,-.7258,1.649;-1.6203,-2.1695,.6039;-1.1797,-.8079,-1.3727;-3.2406,-.7289,.297;-3.2739,.7453,.022;-3.4734,1.3082,.9548;-4.0669,1.0323,-.6854;-3.9545,-1.4464,-.1417;.4236,-.0977,-.1614;1.329,-1.2993,-.3738;.957,1.0501,.2051;2.748,-1.0489,.145;.8943,-2.1858,.1165;1.3466,-1.5289,-1.4548;2.366,1.439,.4069;3.2559,.3472,-.2216;2.7542,-1.1514,1.2441;3.4322,-1.8187,-.244;2.579,2.419,-.0513;2.5857,1.5454,1.4841;3.244,.4641,-1.3185;4.2992,.4804,.1039; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0189377476 16 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;3;4;6;7;8;11;12;13;18;19;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8469,1.063,-.4969;-1.0496,-.2624,-.4172;-1.3657,1.8232,.1413;-1.8453,1.4621,-1.5217;-1.8348,-1.0985,.6345;-1.5533,-.7487,1.6479;-1.6219,-2.1765,.5807;-1.1504,-.7955,-1.3784;-3.2392,-.7252,.3076;-3.2794,.7414,.0126;-3.4921,1.3189,.9328;-4.0649,1.0138,-.7092;-3.9897,-1.4418,-.055;.4097,-.0962,-.163;1.3294,-1.2967,-.3737;.9592,1.0519,.2053;2.7481,-1.049,.1458;.8938,-2.1847,.1154;1.3491,-1.5275,-1.4553;2.3703,1.4372,.4069;3.2592,.3459,-.2214;2.7549,-1.1515,1.2449;3.4308,-1.8201,-.2435;2.5839,2.4174,-.0511;2.5911,1.5446,1.4836;3.2467,.463,-1.3184;4.3037,.4771,.103; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0188983147 17 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;3;4;6;7;8;11;12;13;18;19;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8486,1.0637,-.4933;-1.0613,-.2628,-.4207;-1.3658,1.809,.1521;-1.8409,1.4758,-1.5128;-1.8306,-1.1028,.6238;-1.5383,-.769,1.6416;-1.6306,-2.1828,.5618;-1.1721,-.7912,-1.3893;-3.2465,-.7248,.3198;-3.2835,.7408,.0029;-3.5207,1.3325,.9102;-4.0637,.9922,-.7337;-4.0232,-1.4405,.0294;.4243,-.0927,-.1599;1.3293,-1.2952,-.3736;.9631,1.0545,.2057;2.7488,-1.0494,.1466;.8926,-2.182,.1153;1.3481,-1.5249,-1.4548;2.3745,1.4383,.408;3.2616,.3445,-.2208;2.7552,-1.1526,1.2456;3.4298,-1.8218,-.2435;2.5898,2.4171,-.0515;2.5954,1.5452,1.4845;3.2499,.4611,-1.3177;4.3059,.4741,.1039; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0188840538 18 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;3;4;6;7;8;11;12;13;18;19;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8492,1.0641,-.4881;-1.0542,-.2594,-.4231;-1.3742,1.8105,.1742;-1.8331,1.4878,-1.5026;-1.8333,-1.1091,.6185;-1.5241,-.7864,1.6323;-1.6359,-2.1886,.5399;-1.1604,-.7829,-1.391;-3.2405,-.7198,.3283;-3.2895,.7358,-.0073;-3.5474,1.3418,.8838;-4.0587,.9699,-.7616;-4.059,-1.4334,.1293;.4128,-.0902,-.162;1.3293,-1.2922,-.3731;.9656,1.0557,.206;2.7488,-1.0497,.147;.8918,-2.1796,.1149;1.3477,-1.5221,-1.4548;2.3786,1.4368,.4083;3.2649,.343,-.2202;2.7543,-1.1523,1.2462;3.4282,-1.8238,-.2423;2.5956,2.4166,-.0487;2.5978,1.5424,1.4856;3.2532,.4598,-1.3171;4.3093,.4712,.105; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0188744273 19 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;3;4;6;7;8;11;12;13;18;19;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.852,1.0667,-.4813;-1.0593,-.2571,-.4247;-1.3807,1.7952,.195;-1.822,1.5074,-1.4891;-1.8281,-1.1139,.6087;-1.5108,-.8166,1.6347;-1.641,-2.1952,.5139;-1.1563,-.7741,-1.3957;-3.2472,-.7195,.3449;-3.2953,.734,-.0211;-3.5835,1.3592,.8515;-4.0531,.9411,-.7978;-4.06,-1.418,.1979;.4197,-.087,-.1619;1.3286,-1.2907,-.373;.9682,1.058,.2049;2.7488,-1.0504,.1479;.8901,-2.1773,.1151;1.348,-1.521,-1.4544;2.3823,1.4362,.4085;3.2677,.341,-.2197;2.7537,-1.1527,1.247;3.4264,-1.8263,-.241;2.601,2.4158,-.048;2.6011,1.5403,1.4857;3.258,.4576,-1.3166;4.3119,.4673,.1069; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0188458771 20 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;3;4;6;7;8;11;12;13;18;19;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8531,1.0676,-.4768;-1.0566,-.2551,-.4272;-1.393,1.793,.212;-1.8147,1.5183,-1.4783;-1.8311,-1.1176,.6046;-1.5092,-.8282,1.6232;-1.6444,-2.1959,.499;-1.1674,-.7636,-1.407;-3.2381,-.7149,.3463;-3.2976,.7288,-.0288;-3.5964,1.3579,.8274;-4.0451,.9239,-.8136;-4.1188,-1.4182,.3185;.4176,-.0851,-.1611;1.3278,-1.2894,-.3733;.9693,1.0593,.2049;2.7484,-1.0506,.1482;.8877,-2.1747,.1155;1.3475,-1.5194,-1.4546;2.3843,1.4353,.409;3.2692,.3401,-.2189;2.7532,-1.1529,1.2473;3.4248,-1.8274,-.2405;2.6028,2.4145,-.0485;2.6041,1.5402,1.4862;3.2592,.457,-1.3159;4.3135,.4658,.1075; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0188575544 21 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;3;4;6;7;8;11;12;13;18;19;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8524,1.0692,-.4708;-1.0576,-.2526,-.4295;-1.4037,1.7871,.2405;-1.804,1.5399,-1.4641;-1.8269,-1.1213,.5972;-1.4892,-.8466,1.6189;-1.6503,-2.2023,.4796;-1.1656,-.7573,-1.4084;-3.2467,-.7153,.3644;-3.3021,.726,-.0416;-3.635,1.3749,.7981;-4.0375,.895,-.8512;-4.0904,-1.3919,.3583;.4152,-.0832,-.1635;1.3283,-1.2875,-.3733;.9728,1.0601,.2044;2.7485,-1.0513,.1487;.8866,-2.1732,.1142;1.3469,-1.5176,-1.4548;2.3874,1.4351,.4093;3.2716,.3386,-.218;2.7523,-1.1539,1.2478;3.4244,-1.8291,-.2396;2.609,2.4141,-.0471;2.6065,1.5394,1.4866;3.2636,.4556,-1.3149;4.3155,.4629,.1104; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0188483920 22 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;3;4;6;7;8;11;12;13;18;19;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.855,1.0717,-.4615;-1.06,-.2501,-.4295;-1.4022,1.7688,.2562;-1.7942,1.5524,-1.4482;-1.8264,-1.1254,.5927;-1.4784,-.8747,1.621;-1.6567,-2.206,.4535;-1.1522,-.7473,-1.4089;-3.2378,-.7094,.3675;-3.3068,.7215,-.0523;-3.6612,1.3802,.7652;-4.0267,.8677,-.879;-4.1177,-1.3777,.462;.4186,-.0812,-.1642;1.3267,-1.2867,-.3733;.9716,1.0617,.203;2.7473,-1.0516,.1496;.8857,-2.1724,.1139;1.3479,-1.5168,-1.4547;2.3886,1.434,.4088;3.2727,.3371,-.2179;2.7496,-1.1523,1.2489;3.421,-1.8318,-.2372;2.6107,2.4132,-.0463;2.605,1.5361,1.4867;3.2655,.4532,-1.315;4.3168,.4597,.1105; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0188489529 23 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;3;4;6;7;8;11;12;13;18;19;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8552,1.0736,-.4547;-1.0571,-.2469,-.4333;-1.4267,1.7688,.2911;-1.7807,1.5771,-1.4309;-1.8234,-1.1289,.585;-1.4743,-.884,1.6075;-1.6568,-2.2069,.4456;-1.1744,-.7379,-1.4234;-3.2433,-.7109,.3846;-3.31,.7164,-.068;-3.6873,1.3814,.7321;-4.0172,.845,-.9062;-4.1109,-1.3549,.53;.416,-.0784,-.1637;1.3254,-1.2849,-.3743;.9761,1.064,.2022;2.7464,-1.0527,.1499;.8816,-2.1691,.1137;1.3457,-1.5155,-1.4555;2.3922,1.4334,.4092;3.2748,.3351,-.2166;2.7485,-1.1548,1.249;3.4202,-1.8329,-.237;2.6163,2.4122,-.047;2.6103,1.5373,1.4869;3.2684,.452,-1.3135;4.3183,.4571,.1135; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0188579417 24 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;3;4;6;7;8;11;12;13;18;19;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8565,1.076,-.4431;-1.0618,-.2435,-.4324;-1.4234,1.7495,.3096;-1.774,1.5899,-1.4101;-1.822,-1.1323,.5812;-1.4581,-.9083,1.6094;-1.6624,-2.2124,.4176;-1.156,-.7277,-1.4176;-3.2349,-.7044,.3896;-3.3145,.7099,-.0793;-3.7254,1.3943,.6959;-3.9998,.8093,-.9479;-4.1123,-1.3297,.6139;.4169,-.0763,-.168;1.3247,-1.2838,-.3741;.9756,1.0644,.2004;2.7449,-1.0534,.1508;.88,-2.168,.1128;1.3462,-1.5154,-1.4553;2.3931,1.4327,.409;3.2755,.3333,-.216;2.7453,-1.1542,1.2501;3.4166,-1.8359,-.2351;2.6187,2.4113,-.0458;2.6078,1.5344,1.4872;3.2704,.4494,-1.3131;4.3192,.4533,.1145; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0188675222 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= 245 245 245 245 245 MxSgAt= 27 MxSgA2= 27. 25 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;3;4;6;7;8;11;12;13;18;19;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8575,1.0782,-.4357;-1.0586,-.2397,-.4357;-1.4443,1.7415,.3458;-1.7566,1.6168,-1.3918;-1.818,-1.135,.5727;-1.4474,-.9252,1.6012;-1.665,-2.2133,.403;-1.1664,-.7171,-1.4296;-3.2398,-.705,.4067;-3.3169,.7046,-.0963;-3.7378,1.3815,.6624;-3.9911,.7894,-.964;-4.1075,-1.3083,.6865;.4167,-.0735,-.1672;1.3224,-1.2826,-.3751;.9778,1.0678,.1984;2.743,-1.0546,.1519;.876,-2.1655,.1126;1.3447,-1.5147,-1.4561;2.3957,1.4319,.4087;3.2769,.331,-.2147;2.7416,-1.1549,1.2512;3.4142,-1.8383,-.2324;2.6238,2.4105,-.0455;2.6091,1.5333,1.4873;3.2733,.4469,-1.3118;4.3201,.4497,.1174; 1 open 1 0 1 -428.010457993539 -428.064287062694 -0.053829069156 -428.132411282136 -0.068124219442 -428.141250273981 -0.008838991845 -428.143273200289 -0.002022926308 -428.144991150080 -0.001717949791 -428.145895044724 -0.000903894643 -428.146560348386 -0.000665303662 -428.147164659509 -0.000604311123 -428.147559702301 -0.000395042793 -428.147738150044 -0.000178447743 -428.147903875377 -0.000165725333 -428.147960949022 -0.000057073645 -428.148009676473 -0.000048727451 -428.148024477636 -0.000014801163 -428.148036411011 -0.000011933375 -428.148045336136 -0.000008925125 -428.148051538035 -0.000006201899 -428.148054618102 -0.000003080067 -428.148055451442 -0.000000833340 -428.148075040102 -0.000019588660 -428.148099129618 -0.000024089516 -428.148099351936 -0.000000222317 -428.148099335435 0.000000016501 -428.148099403597 -0.000000068162 -428.148099405139 -0.000000001542 -428.148099406682 -0.000000001544 -428.148099408190 -0.000000001508 -428.148099410567 -0.000000002377 -428.148099414412 -0.000000003845 -428.148099421064 -0.000000006652 -428.148099437139 -0.000000016074 -428.148099480618 -0.000000043480 -428.148099524739 -0.000000044120 -428.148099540351 -0.000000015612 -428.148099542354 -0.000000002003 -428.148099542592 -0.000000000237 -428.148099542618 -0.000000000026 -428.148099542618 0.000000000000 -428.148099542617 0.000000000001 -428.148099543 40 -0.0000 4.229434996394e+02 -2.193507847868e+03 7.401253790023e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111 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. 8117 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1531405718. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 78 vectors produced by pass 0 Test12= 1.88D-14 1.19D-09 XBig12= 2.18D-01 1.77D-01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.88D-14 1.19D-09 XBig12= 1.42D-02 1.94D-02. 78 vectors produced by pass 2 Test12= 1.88D-14 1.19D-09 XBig12= 4.52D-04 2.77D-03. 78 vectors produced by pass 3 Test12= 1.88D-14 1.19D-09 XBig12= 4.66D-06 2.18D-04. 78 vectors produced by pass 4 Test12= 1.88D-14 1.19D-09 XBig12= 3.25D-08 1.27D-05. 78 vectors produced by pass 5 Test12= 1.88D-14 1.19D-09 XBig12= 1.77D-10 9.73D-07. 68 vectors produced by pass 6 Test12= 1.88D-14 1.19D-09 XBig12= 9.20D-13 5.47D-08. 15 vectors produced by pass 7 Test12= 1.88D-14 1.19D-09 XBig12= 4.62D-15 1.65D-08. 1 vectors produced by pass 8 Test12= 1.88D-14 1.19D-09 XBig12= 9.44D-17 2.54D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 552 with 84 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 198.682 35.655 149.821 2.316 7.707 110.259 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 C C H H C H H H C C H H H C C C C H H C C H H H H H H 13 13 1 1 13 1 1 1 13 13 1 1 1 13 13 13 13 1 1 13 13 1 1 1 1 1 1 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00003 0.00003 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00005 0.00003 -0.00001 -0.00001 0.00002 0.00005 -0.00000 -0.00005 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00002 0.00001 -0.00000 -0.00000 0.00001 0.00002 -0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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0.5642 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 9 C 13 -0.2862 0.0977 0.9532 0.957 -0.0189 0.2893 0.0463 0.995 -0.0881 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 10 C 13 0.0639 0.9953 -0.0733 0.9707 -0.045 0.2362 -0.2318 0.0862 0.9689 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 11 H 1 -0.1168 0.9908 0.0677 -0.6597 -0.1283 0.7405 0.7424 0.0418 0.6687 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 12 H 1 0.4456 0.6638 0.6007 -0.5704 -0.3066 0.762 0.6899 -0.6822 0.242 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 13 H 1 -0.087 0.9712 0.2218 0.9138 0.1665 -0.3706 0.3968 -0.1704 0.9019 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 14 C 13 0.4878 0.6376 0.5962 -0.3968 -0.4464 0.802 0.7775 -0.6278 0.0353 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 15 C 13 0.0674 -0.4333 0.8987 -0.3108 0.8468 0.4316 0.9481 0.3084 0.0776 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 16 C 13 -0.0377 0.9885 -0.1466 -0.2387 0.1335 0.9619 0.9704 0.0713 0.2309 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 17 C 13 -0.5977 -0.1102 0.7941 0.7054 0.3985 0.5862 -0.3811 0.9105 -0.1605 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 18 H 1 -0.1217 -0.6357 0.7623 0.8184 0.3704 0.4395 -0.5617 0.6773 0.4752 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 19 H 1 -0.0803 -0.2002 0.9765 -0.2471 0.953 0.1751 0.9657 0.2272 0.126 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 20 C 13 0.2653 0.9487 -0.1722 0.0943 0.1522 0.9838 0.9596 -0.2772 -0.049 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 21 C 13 0.0307 0.9952 0.0927 0.7836 0.0336 -0.6203 0.6205 -0.0917 0.7788 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 22 H 1 -0.2597 -0.6455 0.7183 0.5644 0.502 0.6553 0.7836 -0.5756 -0.234 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 23 H 1 0.937 0.2368 -0.2568 0.162 0.3567 0.9201 -0.3095 0.9037 -0.2958 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 24 H 1 0.877 -0.3063 0.3703 0.4627 0.7463 -0.4785 -0.1298 0.591 0.7962 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 25 H 1 -0.5204 0.8446 0.1258 0.683 0.3233 0.6549 -0.5125 -0.4268 0.7451 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 26 H 1 -7.68426275e-01 -8.48041399e-01 -2.07197878e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 6 6 1 1 6 1 1 1 6 6 1 1 1 6 6 6 6 1 1 6 6 1 1 1 1 1 1 -0.000000927 -0.000000523 0.000000960 -0.000000028 -0.000000137 0.000000011 -0.000000981 -0.000000654 0.000001324 -0.000000850 0.000000041 0.000001132 0.000000409 -0.000000983 -0.000000105 0.000000438 -0.000002030 -0.000000341 0.000001130 -0.000001591 -0.000001161 0.000000345 0.000000070 -0.000000638 0.000000376 -0.000001854 -0.000000131 0.000000233 -0.000001831 0.000001245 -0.000000518 -0.000002405 0.000001292 -0.000000902 -0.000001552 0.000000873 0.000000581 -0.000001344 -0.000000462 0.000000186 -0.000000884 -0.000000361 0.000000334 0.000001519 -0.000001152 0.000000006 0.000001181 0.000000903 0.000000754 0.000000551 -0.000001176 0.000001011 0.000000055 -0.000001378 0.000000607 0.000001466 -0.000001140 -0.000000916 0.000000327 0.000000161 0.000000438 0.000002292 0.000000622 0.000000700 0.000000527 -0.000000932 0.000000503 0.000002091 -0.000001356 -0.000001218 0.000001353 0.000001225 -0.000000521 0.000000199 0.000001197 -0.000000464 0.000002342 -0.000000333 -0.000000725 0.000001776 -0.000000278 0.000002405 0.000001042 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 0 1 -427.998666909587 -428.055203166978 -0.056536257391 -428.128124550150 -0.072921383173 -428.138459598535 -0.010335048384 -428.141280672332 -0.002821073797 -428.144009059958 -0.002728387626 -428.145367925595 -0.001358865637 -428.146514609701 -0.001146684106 -428.147420358459 -0.000905748759 -428.147919871635 -0.000499513176 -428.148283142571 -0.000363270935 -428.148479934099 -0.000196791529 -428.148594142141 -0.000114208041 -428.148611906974 -0.000017764833 -428.148613082088 -0.000001175115 -428.148650803536 -0.000037721448 -428.148651086463 -0.000000282927 -428.148651078816 0.000000007647 -428.148651118832 -0.000000040016 -428.148651122635 -0.000000003803 -428.148651126608 -0.000000003972 -428.148651130792 -0.000000004185 -428.148651133973 -0.000000003181 -428.148651136743 -0.000000002770 -428.148651140649 -0.000000003906 -428.148651144841 -0.000000004192 -428.148651146059 -0.000000001218 -428.148651146170 -0.000000000111 -428.148651146195 -0.000000000025 -428.148651146195 -0.000000000001 -428.148651146201 -0.000000000005 -428.148651146 31 -0.0000 4.229709079402e+02 -2.193125927325e+03 7.399154121931e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -427.987591953942 -428.047485550587 -0.059893596645 -428.125632401782 -0.078146851195 -428.138190057726 -0.012557655944 -428.141694541319 -0.003504483593 -428.145226201480 -0.003531660161 -428.146816864838 -0.001590663358 -428.148187016733 -0.001370151896 -428.149169748124 -0.000982731391 -428.149649085831 -0.000479337707 -428.149973484012 -0.000324398181 -428.150121052863 -0.000147568852 -428.150157676142 -0.000036623279 -428.150159741193 -0.000002065051 -428.150188290092 -0.000028548899 -428.150188563556 -0.000000273465 -428.150188580864 -0.000000017308 -428.150188589702 -0.000000008838 -428.150188594229 -0.000000004527 -428.150188597889 -0.000000003660 -428.150188599339 -0.000000001450 -428.150188599672 -0.000000000333 -428.150188599727 -0.000000000055 -428.150188599736 -0.000000000009 -428.150188599744 -0.000000000008 -428.150188600 25 0.0000 4.230005327383e+02 -2.192723698058e+03 7.396934009265e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -427.978947793392 -428.042131516716 -0.063183723324 -428.125430729099 -0.083299212383 -428.139786278458 -0.014355549360 -428.143703508900 -0.003917230442 -428.147591056860 -0.003887547960 -428.149219037601 -0.001627980741 -428.150593349841 -0.001374312239 -428.151593479038 -0.001000129197 -428.152027680220 -0.000434201182 -428.152284000243 -0.000256320023 -428.152390545095 -0.000106544853 -428.152404549486 -0.000014004390 -428.152405596014 -0.000001046528 -428.152417162270 -0.000011566256 -428.152417609300 -0.000000447030 -428.152417620190 -0.000000010890 -428.152417648909 -0.000000028718 -428.152417653671 -0.000000004763 -428.152417656480 -0.000000002809 -428.152417658004 -0.000000001524 -428.152417658503 -0.000000000499 -428.152417658605 -0.000000000102 -428.152417658628 -0.000000000023 -428.152417658633 -0.000000000005 -428.152417659 25 0.0000 4.230310941460e+02 -2.192220339855e+03 7.394196234415e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -427.974194834357 -428.039697505845 -0.065502671488 -428.127408525322 -0.087711019477 -428.142252633587 -0.014844108265 -428.146314658001 -0.004062024414 -428.150258188110 -0.003943530108 -428.151871740635 -0.001613552526 -428.153247899566 -0.001376158930 -428.154246425625 -0.000998526059 -428.154665713664 -0.000419288039 -428.154875305398 -0.000209591734 -428.154944922117 -0.000069616719 -428.154950121429 -0.000005199312 -428.154954764811 -0.000004643383 -428.154955082710 -0.000000317898 -428.154955101606 -0.000000018896 -428.154955120711 -0.000000019105 -428.154955127588 -0.000000006877 -428.154955133628 -0.000000006040 -428.154955135660 -0.000000002032 -428.154955136032 -0.000000000372 -428.154955136119 -0.000000000087 -428.154955136137 -0.000000000018 -428.154955136150 -0.000000000013 -428.154955136158 -0.000000000007 -428.154955136174 -0.000000000016 -428.154955136173 0.000000000001 -428.154955136173 -0.000000000000 -428.154955136181 -0.000000000008 -428.154955136 29 -0.0000 4.230605520565e+02 -2.191539926623e+03 7.390575509471e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -427.973471341359 -428.039891291740 -0.066419950381 -428.130306062294 -0.090414770554 -428.144751235408 -0.014445173114 -428.148834721119 -0.004083485711 -428.152735815610 -0.003901094491 -428.154425227849 -0.001689412239 -428.155818381232 -0.001393153383 -428.156810697185 -0.000992315953 -428.157215772423 -0.000405075238 -428.157379255422 -0.000163482998 -428.157420654619 -0.000041399197 -428.157422742605 -0.000002087987 -428.157421810235 0.000000932370 -428.157422201409 -0.000000391174 -428.157422230253 -0.000000028844 -428.157422239099 -0.000000008846 -428.157422245789 -0.000000006690 -428.157422248703 -0.000000002914 -428.157422250233 -0.000000001530 -428.157422250749 -0.000000000516 -428.157422250955 -0.000000000206 -428.157422251123 -0.000000000169 -428.157422251233 -0.000000000110 -428.157422251318 -0.000000000084 -428.157422251353 -0.000000000035 -428.157422251353 0.000000000000 -428.157422251361 -0.000000000008 -428.157422251 28 0.0000 4.230842664456e+02 -2.190536589429e+03 7.385373485377e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -427.975001037811 -428.041436229799 -0.066435191987 -428.132925609476 -0.091489379677 -428.146857144304 -0.013931534828 -428.150968354056 -0.004111209752 -428.154847737611 -0.003879383555 -428.156737924692 -0.001890187081 -428.158176660383 -0.001438735691 -428.159064873135 -0.000888212752 -428.159470621764 -0.000405748629 -428.159601380595 -0.000130758831 -428.159620339982 -0.000018959387 -428.159621672543 -0.000001332561 -428.159603869329 0.000017803214 -428.159604196502 -0.000000327173 -428.159604216839 -0.000000020338 -428.159604226029 -0.000000009190 -428.159604231250 -0.000000005221 -428.159604234850 -0.000000003600 -428.159604236566 -0.000000001716 -428.159604236894 -0.000000000327 -428.159604237000 -0.000000000107 -428.159604237095 -0.000000000095 -428.159604237159 -0.000000000064 -428.159604237193 -0.000000000034 -428.159604237218 -0.000000000025 -428.159604237225 -0.000000000007 -428.159604237225 0.000000000000 -428.159604237 28 0.0000 4.230952911182e+02 -2.189064488697e+03 7.377907508282e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -427.976896322959 -428.043163892744 -0.066267569785 -428.135093945121 -0.091930052376 -428.148637978540 -0.013544033420 -428.152801872734 -0.004163894194 -428.156666301140 -0.003864428406 -428.158771873356 -0.002105572216 -428.160276791868 -0.001504918512 -428.161034408677 -0.000757616809 -428.161382653219 -0.000348244542 -428.161500780447 -0.000118127229 -428.161515493919 -0.000014713472 -428.161516579859 -0.000001085940 -428.161503675110 0.000012904750 -428.161504014660 -0.000000339550 -428.161504035031 -0.000000020371 -428.161504042690 -0.000000007659 -428.161504047153 -0.000000004462 -428.161504050242 -0.000000003090 -428.161504051977 -0.000000001735 -428.161504052578 -0.000000000600 -428.161504052886 -0.000000000308 -428.161504053183 -0.000000000297 -428.161504053359 -0.000000000176 -428.161504053451 -0.000000000092 -428.161504053478 -0.000000000027 -428.161504053483 -0.000000000005 -428.161504053 27 0.0000 4.230971792253e+02 -2.187247489763e+03 7.368777134749e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -427.978865506803 -428.044925534036 -0.066060027233 -428.136947409911 -0.092021875875 -428.150218171940 -0.013270762028 -428.154433152553 -0.004214980613 -428.158296609198 -0.003863456646 -428.160561930275 -0.002265321077 -428.162101852398 -0.001539922122 -428.162754787009 -0.000652934611 -428.163086065391 -0.000331278383 -428.163180906182 -0.000094840791 -428.163190751394 -0.000009845212 -428.163180820363 0.000009931032 -428.163181166470 -0.000000346107 -428.163181187306 -0.000000020836 -428.163181220518 -0.000000033212 -428.163181229423 -0.000000008905 -428.163181238268 -0.000000008845 -428.163181241409 -0.000000003141 -428.163181242669 -0.000000001259 -428.163181243481 -0.000000000813 -428.163181244279 -0.000000000797 -428.163181244724 -0.000000000445 -428.163181244886 -0.000000000162 -428.163181244920 -0.000000000033 -428.163181244922 -0.000000000002 -428.163181244929 -0.000000000008 -428.163181245 27 0.0000 4.230914053139e+02 -2.185237502168e+03 7.358730497868e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -427.980660699764 -428.046559754677 -0.065899054913 -428.138626790274 -0.092067035597 -428.151671175444 -0.013044385169 -428.155921761621 -0.004250586177 -428.159779203521 -0.003857441900 -428.162146406130 -0.002367202609 -428.163698553923 -0.001552147793 -428.164301033337 -0.000602479414 -428.164613028620 -0.000311995283 -428.164693489457 -0.000080460837 -428.164700556465 -0.000007067008 -428.164693151097 0.000007405368 -428.164693521545 -0.000000370448 -428.164693534037 -0.000000012492 -428.164693576765 -0.000000042728 -428.164693585456 -0.000000008691 -428.164693591686 -0.000000006230 -428.164693593770 -0.000000002084 -428.164693594374 -0.000000000604 -428.164693594686 -0.000000000312 -428.164693594955 -0.000000000269 -428.164693595148 -0.000000000193 -428.164693595269 -0.000000000122 -428.164693595296 -0.000000000027 -428.164693595305 -0.000000000009 -428.164693595313 -0.000000000008 -428.164693595 27 0.0000 4.230858896907e+02 -2.183147640393e+03 7.348291971423e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -427.982626387987 -428.048291339087 -0.065664951100 -428.140181031717 -0.091889692631 -428.153029206931 -0.012848175214 -428.157286642522 -0.004257435591 -428.161112663161 -0.003826020638 -428.163526044758 -0.002413381598 -428.165109972677 -0.001583927919 -428.165676219947 -0.000566247269 -428.165974586706 -0.000298366760 -428.166052889031 -0.000078302324 -428.166059636980 -0.000006747950 -428.166062843399 -0.000003206418 -428.166063176692 -0.000000333293 -428.166063176050 0.000000000642 -428.166063240398 -0.000000064348 -428.166063248768 -0.000000008370 -428.166063255645 -0.000000006877 -428.166063259168 -0.000000003522 -428.166063260995 -0.000000001827 -428.166063262272 -0.000000001277 -428.166063263324 -0.000000001053 -428.166063263820 -0.000000000496 -428.166063263979 -0.000000000159 -428.166063263996 -0.000000000017 -428.166063264006 -0.000000000010 -428.166063264003 0.000000000003 -428.166063264 27 0.0000 4.230689758241e+02 -2.180925179111e+03 7.337257479877e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -427.984101672287 -428.049600899996 -0.065499227709 -428.141529052948 -0.091928152952 -428.154150999784 -0.012621946836 -428.158460334430 -0.004309334646 -428.162288162954 -0.003827828524 -428.164775367969 -0.002487205015 -428.166361763046 -0.001586395077 -428.166909660115 -0.000547897069 -428.167196260363 -0.000286600248 -428.167264050135 -0.000067789772 -428.167268114054 -0.000004063919 -428.167272624637 -0.000004510583 -428.167272941617 -0.000000316980 -428.167272943443 -0.000000001825 -428.167272989740 -0.000000046298 -428.167272997435 -0.000000007694 -428.167273003693 -0.000000006258 -428.167273006962 -0.000000003269 -428.167273008817 -0.000000001855 -428.167273010166 -0.000000001349 -428.167273011269 -0.000000001103 -428.167273011773 -0.000000000504 -428.167273011916 -0.000000000143 -428.167273011930 -0.000000000014 -428.167273011931 -0.000000000000 -428.167273012 26 0.0000 4.230779054036e+02 -2.178923249303e+03 7.327184439311e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -427.985996486965 -428.051260823041 -0.065264336076 -428.142717324518 -0.091456501477 -428.155217725647 -0.012500401128 -428.159437458458 -0.004219732811 -428.163185115880 -0.003747657422 -428.165593763418 -0.002408647538 -428.167141809205 -0.001548045787 -428.167723380479 -0.000581571273 -428.168045339795 -0.000321959316 -428.168131341744 -0.000086001949 -428.168138810776 -0.000007469032 -428.168142461574 -0.000003650798 -428.168142779028 -0.000000317454 -428.168142786201 -0.000000007173 -428.168142835684 -0.000000049483 -428.168142845022 -0.000000009339 -428.168142853557 -0.000000008534 -428.168142857042 -0.000000003486 -428.168142858622 -0.000000001579 -428.168142859661 -0.000000001039 -428.168142860620 -0.000000000959 -428.168142861220 -0.000000000600 -428.168142861445 -0.000000000226 -428.168142861482 -0.000000000037 -428.168142861487 -0.000000000004 -428.168142861490 -0.000000000004 -428.168142861 27 0.0000 4.230209943956e+02 -2.176393804279e+03 7.314852859652e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -427.986889338528 -428.052096685113 -0.065207346585 -428.144043414736 -0.091946729623 -428.156176162964 -0.012132748228 -428.160521864598 -0.004345701635 -428.164322538204 -0.003800673606 -428.166841739492 -0.002519201288 -428.168390596464 -0.001548856971 -428.168949673284 -0.000559076820 -428.169235830997 -0.000286157713 -428.169298517308 -0.000062686311 -428.169302719350 -0.000004202042 -428.169306778035 -0.000004058685 -428.169307094932 -0.000000316897 -428.169307113650 -0.000000018718 -428.169307134958 -0.000000021308 -428.169307143387 -0.000000008429 -428.169307150226 -0.000000006839 -428.169307153440 -0.000000003214 -428.169307155060 -0.000000001620 -428.169307156221 -0.000000001162 -428.169307157219 -0.000000000998 -428.169307157728 -0.000000000509 -428.169307157861 -0.000000000133 -428.169307157879 -0.000000000018 -428.169307157875 0.000000000004 -428.169307157884 -0.000000000008 -428.169307158 27 -0.0000 4.230536610062e+02 -2.174861580951e+03 7.306994538128e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -427.989377882696 -428.054030250279 -0.064652367582 -428.145201327372 -0.091171077093 -428.157194177805 -0.011992850433 -428.161516928690 -0.004322750885 -428.165260628538 -0.003743699847 -428.167741285517 -0.002480656979 -428.169286918983 -0.001545633465 -428.169850566898 -0.000563647915 -428.170147406874 -0.000296839977 -428.170221017798 -0.000073610923 -428.170226941618 -0.000005923821 -428.170233079010 -0.000006137392 -428.170233390411 -0.000000311400 -428.170233409445 -0.000000019034 -428.170233429485 -0.000000020040 -428.170233437897 -0.000000008412 -428.170233445400 -0.000000007503 -428.170233449203 -0.000000003803 -428.170233451312 -0.000000002109 -428.170233452885 -0.000000001573 -428.170233454203 -0.000000001317 -428.170233454859 -0.000000000657 -428.170233455013 -0.000000000154 -428.170233455038 -0.000000000025 -428.170233455035 0.000000000003 -428.170233455040 -0.000000000005 -428.170233455 27 -0.0000 4.230405920774e+02 -2.172587917763e+03 7.295690464275e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -427.990176572336 -428.054848648262 -0.064672075927 -428.146318391769 -0.091469743506 -428.158030355620 -0.011711963852 -428.162373854517 -0.004343498897 -428.166115498101 -0.003741643584 -428.168629522764 -0.002514024663 -428.170166166428 -0.001536643664 -428.170721394751 -0.000555228324 -428.171021825515 -0.000300430763 -428.171094518076 -0.000072692562 -428.171099611068 -0.000005092991 -428.171099348791 0.000000262277 -428.171099659022 -0.000000310231 -428.171099662278 -0.000000003256 -428.171099702597 -0.000000040318 -428.171099709968 -0.000000007371 -428.171099716899 -0.000000006931 -428.171099721129 -0.000000004231 -428.171099723573 -0.000000002443 -428.171099725395 -0.000000001822 -428.171099726851 -0.000000001456 -428.171099727479 -0.000000000628 -428.171099727618 -0.000000000139 -428.171099727639 -0.000000000021 -428.171099727644 -0.000000000005 -428.171099727642 0.000000000001 -428.171099728 27 0.0000 4.230144931866e+02 -2.170427119640e+03 7.285021175324e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -427.991753864855 -428.056146191398 -0.064392326543 -428.147429220997 -0.091283029599 -428.158929659426 -0.011500438429 -428.163280074688 -0.004350415262 -428.166983778084 -0.003703703396 -428.169490105070 -0.002506326986 -428.171020546505 -0.001530441435 -428.171576454885 -0.000555908380 -428.171882602202 -0.000306147317 -428.171956577732 -0.000073975530 -428.171961840026 -0.000005262294 -428.171955172825 0.000006667201 -428.171955510254 -0.000000337429 -428.171955520636 -0.000000010382 -428.171955548070 -0.000000027434 -428.171955555252 -0.000000007182 -428.171955562276 -0.000000007024 -428.171955566566 -0.000000004290 -428.171955569072 -0.000000002506 -428.171955570972 -0.000000001901 -428.171955572524 -0.000000001552 -428.171955573209 -0.000000000685 -428.171955573349 -0.000000000139 -428.171955573370 -0.000000000022 -428.171955573376 -0.000000000006 -428.171955573376 0.000000000001 -428.171955573 27 0.0000 4.230205960122e+02 -2.168330258228e+03 7.274496101892e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -427.993946226231 -428.057722145271 -0.063775919040 -428.148291777398 -0.090569632127 -428.159623302480 -0.011331525082 -428.164026138482 -0.004402836002 -428.167731295537 -0.003705157055 -428.170280026378 -0.002548730840 -428.171788331807 -0.001508305429 -428.172334593701 -0.000546261894 -428.172640453772 -0.000305860072 -428.172717064036 -0.000076610263 -428.172723518711 -0.000006454675 -428.172719198497 0.000004320214 -428.172719546327 -0.000000347830 -428.172719568003 -0.000000021676 -428.172719576656 -0.000000008653 -428.172719582539 -0.000000005883 -428.172719586805 -0.000000004267 -428.172719590348 -0.000000003543 -428.172719593110 -0.000000002762 -428.172719595123 -0.000000002013 -428.172719596628 -0.000000001505 -428.172719597213 -0.000000000585 -428.172719597335 -0.000000000122 -428.172719597350 -0.000000000015 -428.172719597356 -0.000000000005 -428.172719597 26 0.0000 4.230151199419e+02 -2.166361258578e+03 7.264658822548e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -427.993217394959 -428.057696213304 -0.064478818345 -428.149395843825 -0.091699630521 -428.160476032946 -0.011080189121 -428.164757499296 -0.004281466350 -428.168375026058 -0.003617526762 -428.170821336064 -0.002446310006 -428.172344687814 -0.001523351749 -428.172911075582 -0.000566387768 -428.173229838948 -0.000318763366 -428.173310270343 -0.000080431395 -428.173317564345 -0.000007294003 -428.173306773301 0.000010791044 -428.173307131306 -0.000000358005 -428.173307156198 -0.000000024892 -428.173307167384 -0.000000011186 -428.173307174782 -0.000000007397 -428.173307182320 -0.000000007538 -428.173307187001 -0.000000004681 -428.173307189890 -0.000000002889 -428.173307191967 -0.000000002077 -428.173307193641 -0.000000001674 -428.173307194456 -0.000000000814 -428.173307194662 -0.000000000206 -428.173307194684 -0.000000000021 -428.173307194692 -0.000000000008 -428.173307194681 0.000000000010 -428.173307195 27 0.0000 4.229852933690e+02 -2.163889135875e+03 7.252474675849e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -427.996044344557 -428.059316450865 -0.063272106308 -428.149488851788 -0.090172400923 -428.160563660379 -0.011074808591 -428.165047290245 -0.004483629866 -428.168736487643 -0.003689197398 -428.171312898005 -0.002576410362 -428.172778949865 -0.001466051860 -428.173327397988 -0.000548448123 -428.173650409533 -0.000323011544 -428.173727884814 -0.000077475281 -428.173733820393 -0.000005935580 -428.173724644985 0.000009175409 -428.173724967712 -0.000000322727 -428.173724978617 -0.000000010905 -428.173724993614 -0.000000014997 -428.173724998260 -0.000000004646 -428.173725002778 -0.000000004518 -428.173725006060 -0.000000003281 -428.173725008405 -0.000000002345 -428.173725010360 -0.000000001956 -428.173725011828 -0.000000001468 -428.173725012306 -0.000000000478 -428.173725012384 -0.000000000078 -428.173725012388 -0.000000000004 -428.173725012387 0.000000000001 -428.173725012 26 0.0000 4.230221240474e+02 -2.162804591879e+03 7.246810257365e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -427.996132148380 -428.059841615780 -0.063709467400 -428.150741854833 -0.090900239053 -428.161512308957 -0.010770454124 -428.165829375129 -0.004317066172 -428.169396789059 -0.003567413930 -428.171859790923 -0.002463001864 -428.173355125410 -0.001495334487 -428.173917553125 -0.000562427715 -428.174246235766 -0.000328682641 -428.174328812112 -0.000082576346 -428.174335424088 -0.000006611976 -428.174324294274 0.000011129814 -428.174324605873 -0.000000311599 -428.174324617412 -0.000000011539 -428.174324641075 -0.000000023664 -428.174324648425 -0.000000007350 -428.174324655843 -0.000000007418 -428.174324660476 -0.000000004633 -428.174324663374 -0.000000002898 -428.174324665654 -0.000000002281 -428.174324667532 -0.000000001878 -428.174324668393 -0.000000000861 -428.174324668602 -0.000000000209 -428.174324668627 -0.000000000025 -428.174324668627 -0.000000000000 -428.174324668630 -0.000000000003 -428.174324669 27 0.0000 4.229688519104e+02 -2.160307143179e+03 7.234648821674e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -427.997691083996 -428.060828750504 -0.063137666508 -428.151202376087 -0.090373625583 -428.161895280322 -0.010692904235 -428.166362996575 -0.004467716253 -428.169971453538 -0.003608456963 -428.172516241923 -0.002544788385 -428.173982834462 -0.001466592539 -428.174533013209 -0.000550178747 -428.174847958161 -0.000314944951 -428.174926478284 -0.000078520123 -428.174933339398 -0.000006861114 -428.174931732132 0.000001607266 -428.174932048867 -0.000000316735 -428.174932063071 -0.000000014204 -428.174932077172 -0.000000014101 -428.174932082639 -0.000000005467 -428.174932087714 -0.000000005074 -428.174932091620 -0.000000003907 -428.174932094340 -0.000000002720 -428.174932096566 -0.000000002226 -428.174932098188 -0.000000001622 -428.174932098713 -0.000000000525 -428.174932098822 -0.000000000109 -428.174932098834 -0.000000000012 -428.174932098840 -0.000000000006 -428.174932099 26 0.0000 4.229896279314e+02 -2.158804971321e+03 7.226996372239e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -427.999268338375 -428.062028644908 -0.062760306532 -428.152001893297 -0.089973248389 -428.162500534994 -0.010498641696 -428.166954800199 -0.004454265205 -428.170509250405 -0.003554450206 -428.173024078063 -0.002514827659 -428.174475204411 -0.001451126347 -428.175028731421 -0.000553527010 -428.175355031088 -0.000326299668 -428.175439925216 -0.000084894128 -428.175447007041 -0.000007081825 -428.175449984500 -0.000002977459 -428.175450292240 -0.000000307740 -428.175450305183 -0.000000012943 -428.175450323074 -0.000000017891 -428.175450329146 -0.000000006071 -428.175450335127 -0.000000005982 -428.175450340014 -0.000000004887 -428.175450343498 -0.000000003484 -428.175450346263 -0.000000002765 -428.175450348208 -0.000000001946 -428.175450348839 -0.000000000631 -428.175450348970 -0.000000000131 -428.175450348990 -0.000000000020 -428.175450348987 0.000000000003 -428.175450349 26 0.0000 4.229741542298e+02 -2.156652346236e+03 7.216308441430e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -428.000118575038 -428.062696592830 -0.062578017792 -428.152608094828 -0.089911501998 -428.162959152100 -0.010351057272 -428.167454135699 -0.004494983599 -428.170981138666 -0.003527002967 -428.173492144462 -0.002511005796 -428.174924383567 -0.001432239105 -428.175476781708 -0.000552398141 -428.175812457293 -0.000335675585 -428.175899269060 -0.000086811766 -428.175906021331 -0.000006752271 -428.175913040436 -0.000007019105 -428.175913339548 -0.000000299112 -428.175913347880 -0.000000008332 -428.175913373358 -0.000000025479 -428.175913379577 -0.000000006219 -428.175913385570 -0.000000005993 -428.175913390504 -0.000000004934 -428.175913394061 -0.000000003557 -428.175913396947 -0.000000002886 -428.175913398955 -0.000000002008 -428.175913399572 -0.000000000617 -428.175913399696 -0.000000000124 -428.175913399716 -0.000000000020 -428.175913399720 -0.000000000004 -428.175913400 26 0.0000 4.229794270895e+02 -2.154787432519e+03 7.206935933214e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -428.001467792562 -428.063680865346 -0.062213072784 -428.153260143089 -0.089579277743 -428.163423712108 -0.010163569019 -428.167937211243 -0.004513499135 -428.171413808373 -0.003476597130 -428.173908978082 -0.002495169709 -428.175328648483 -0.001419670401 -428.175880397064 -0.000551748582 -428.176223217065 -0.000342820000 -428.176310808573 -0.000087591509 -428.176318638350 -0.000007829777 -428.176331300777 -0.000012662427 -428.176331593723 -0.000000292946 -428.176331608122 -0.000000014399 -428.176331620961 -0.000000012840 -428.176331626159 -0.000000005197 -428.176331631252 -0.000000005094 -428.176331635412 -0.000000004160 -428.176331638465 -0.000000003052 -428.176331641060 -0.000000002596 -428.176331642922 -0.000000001861 -428.176331643512 -0.000000000590 -428.176331643632 -0.000000000120 -428.176331643643 -0.000000000011 -428.176331643650 -0.000000000007 -428.176331644 26 0.0000 4.229652061997e+02 -2.152633509648e+03 7.196242480311e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -428.002148778444 -428.064225177110 -0.062076398666 -428.153765136008 -0.089539958898 -428.163798589341 -0.010033453333 -428.168349915271 -0.004551325930 -428.171794237994 -0.003444322722 -428.174288317426 -0.002494079432 -428.175692363037 -0.001404045612 -428.176246228349 -0.000553865312 -428.176596755153 -0.000350526803 -428.176685784419 -0.000089029266 -428.176693277532 -0.000007493114 -428.176704680211 -0.000011402679 -428.176704999681 -0.000000319470 -428.176705018171 -0.000000018490 -428.176705027788 -0.000000009617 -428.176705032908 -0.000000005120 -428.176705038032 -0.000000005125 -428.176705043007 -0.000000004974 -428.176705047061 -0.000000004054 -428.176705050298 -0.000000003237 -428.176705052445 -0.000000002147 -428.176705053034 -0.000000000589 -428.176705053140 -0.000000000106 -428.176705053147 -0.000000000008 -428.176705053161 -0.000000000013 -428.176705053 26 0.0000 4.229703445350e+02 -2.150746929589e+03 7.186762256133e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -428.021841565387 -428.073813024243 -0.051971458856 -428.137991057958 -0.064178033715 -428.146610828920 -0.008619770962 -428.147949873312 -0.001339044392 -428.148885471928 -0.000935598616 -428.149289061463 -0.000403589535 -428.149522082377 -0.000233020913 -428.149748502358 -0.000226419981 -428.149845259284 -0.000096756926 -428.149899639557 -0.000054380273 -428.149929727586 -0.000030088029 -428.149938285413 -0.000008557827 -428.149939785235 -0.000001499822 -428.149976530255 -0.000036745020 -428.149976794005 -0.000000263749 -428.149976804971 -0.000000010967 -428.149976808767 -0.000000003795 -428.149976811327 -0.000000002560 -428.149976812951 -0.000000001624 -428.149976814722 -0.000000001771 -428.149976816014 -0.000000001293 -428.149976816754 -0.000000000740 -428.149976817497 -0.000000000742 -428.149976817920 -0.000000000424 -428.149976818066 -0.000000000145 -428.149976818101 -0.000000000036 -428.149976818101 0.000000000000 -428.149976818 28 0.3366 4.229697804765e+02 -2.193965234739e+03 7.403437494900e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.3366 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -428.036832783492 -428.086601756133 -0.049768972641 -428.146877699020 -0.060275942887 -428.155648257244 -0.008770558224 -428.156534708724 -0.000886451480 -428.157005538510 -0.000470829786 -428.157102576910 -0.000097038399 -428.157136551419 -0.000033974509 -428.157157310116 -0.000020758697 -428.157162861950 -0.000005551834 -428.157164891498 -0.000002029549 -428.157193361375 -0.000028469876 -428.157193727336 -0.000000365961 -428.157193796627 -0.000000069291 -428.157193834238 -0.000000037611 -428.157193889362 -0.000000055124 -428.157193929709 -0.000000040346 -428.157193942583 -0.000000012874 -428.157193943849 -0.000000001266 -428.157193944060 -0.000000000211 -428.157193944103 -0.000000000043 -428.157193944112 -0.000000000009 -428.157193944114 -0.000000000002 -428.157193944 23 0.6524 4.229829283610e+02 -2.193611895159e+03 7.401576669505e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.6524 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -428.051049160022 -428.099102161776 -0.048053001754 -428.157201349517 -0.058099187740 -428.166395071390 -0.009193721874 -428.167213235258 -0.000818163868 -428.167642204749 -0.000428969491 -428.167719065365 -0.000076860616 -428.167749057684 -0.000029992320 -428.167769359708 -0.000020302023 -428.167775941155 -0.000006581448 -428.167777957404 -0.000002016249 -428.167802153450 -0.000024196046 -428.167802435166 -0.000000281716 -428.167802450896 -0.000000015730 -428.167802456632 -0.000000005736 -428.167802460358 -0.000000003726 -428.167802462369 -0.000000002011 -428.167802463484 -0.000000001115 -428.167802463716 -0.000000000232 -428.167802463767 -0.000000000051 -428.167802463777 -0.000000000010 -428.167802463777 0.000000000000 -428.167802464 22 0.8134 4.229780306607e+02 -2.193271769617e+03 7.399849628387e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.8134 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -428.064457190873 -428.111176531908 -0.046719341035 -428.168164930521 -0.056988398613 -428.177905683773 -0.009740753252 -428.178871697560 -0.000966013788 -428.179423843734 -0.000552146174 -428.179549530113 -0.000125686379 -428.179601460773 -0.000051930660 -428.179633873400 -0.000032412627 -428.179640084338 -0.000006210938 -428.179641621830 -0.000001537493 -428.179655528647 -0.000013906817 -428.179655850488 -0.000000321841 -428.179655884088 -0.000000033600 -428.179655895086 -0.000000010998 -428.179655905198 -0.000000010112 -428.179655908482 -0.000000003284 -428.179655909385 -0.000000000903 -428.179655909523 -0.000000000138 -428.179655909581 -0.000000000057 -428.179655909609 -0.000000000028 -428.179655909610 -0.000000000002 -428.179655909612 -0.000000000002 -428.179655910 23 0.8953 4.229670351875e+02 -2.193089685111e+03 7.398932629191e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.8953 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -428.077089896595 -428.122747078220 -0.045657181626 -428.179391710321 -0.056644632101 -428.189155336602 -0.009763626280 -428.190295760442 -0.001140423841 -428.190938166183 -0.000642405741 -428.191080178505 -0.000142012321 -428.191132669560 -0.000052491055 -428.191161149120 -0.000028479560 -428.191166905527 -0.000005756408 -428.191168764892 -0.000001859365 -428.191168065482 0.000000699411 -428.191168368269 -0.000000302787 -428.191168393945 -0.000000025676 -428.191168401491 -0.000000007546 -428.191168407464 -0.000000005973 -428.191168409655 -0.000000002191 -428.191168410446 -0.000000000791 -428.191168410622 -0.000000000177 -428.191168410680 -0.000000000058 -428.191168410698 -0.000000000018 -428.191168410703 -0.000000000005 -428.191168411 22 0.9398 4.229602322603e+02 -2.193112753727e+03 7.399006105572e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9398 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -428.088805396741 -428.133584120530 -0.044778723788 -428.189983080086 -0.056398959556 -428.199228640637 -0.009245560551 -428.200458648408 -0.001230007771 -428.201098702111 -0.000640053703 -428.201226205441 -0.000127503330 -428.201271065658 -0.000044860218 -428.201294944993 -0.000023879335 -428.201301464494 -0.000006519501 -428.201303380212 -0.000001915718 -428.201290672280 0.000012707932 -428.201290962247 -0.000000289967 -428.201290976859 -0.000000014613 -428.201290980529 -0.000000003669 -428.201290982856 -0.000000002327 -428.201290983912 -0.000000001055 -428.201290984405 -0.000000000493 -428.201290984535 -0.000000000131 -428.201290984568 -0.000000000033 -428.201290984570 -0.000000000002 -428.201290985 21 0.9654 4.229636509322e+02 -2.193351637090e+03 7.400090790685e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9654 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -428.099479133335 -428.143470961151 -0.043991827816 -428.199001156131 -0.055530194980 -428.207483893044 -0.008482736914 -428.208671394334 -0.001187501289 -428.209242467935 -0.000571073602 -428.209347361127 -0.000104893192 -428.209386076375 -0.000038715248 -428.209406524276 -0.000020447901 -428.209413321180 -0.000006796903 -428.209414735670 -0.000001414490 -428.209397161574 0.000017574096 -428.209397454062 -0.000000292488 -428.209397465541 -0.000000011479 -428.209397468097 -0.000000002556 -428.209397469529 -0.000000001432 -428.209397470187 -0.000000000658 -428.209397470536 -0.000000000349 -428.209397470657 -0.000000000121 -428.209397470671 -0.000000000014 -428.209397470677 -0.000000000006 -428.209397471 21 0.9808 4.229817074174e+02 -2.193806003074e+03 7.402163409334e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9808 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -428.109047309075 -428.152251101957 -0.043203792882 -428.205997388218 -0.053746286262 -428.213648190439 -0.007650802220 -428.214690745744 -0.001042555306 -428.215169521881 -0.000478776137 -428.215254440417 -0.000084918535 -428.215288843827 -0.000034403410 -428.215306096882 -0.000017253055 -428.215312016664 -0.000005919782 -428.215294661199 0.000017355465 -428.215295001524 -0.000000340325 -428.215295026378 -0.000000024854 -428.215295041169 -0.000000014791 -428.215295046999 -0.000000005830 -428.215295049489 -0.000000002490 -428.215295050759 -0.000000001270 -428.215295051034 -0.000000000275 -428.215295051087 -0.000000000053 -428.215295051097 -0.000000000010 -428.215295051 20 0.9901 4.230152375725e+02 -2.194425700557e+03 7.404975057822e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9901 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -428.117280898651 -428.159648788186 -0.042367889535 -428.210942275548 -0.051293487362 -428.217858611616 -0.006916336068 -428.218726763395 -0.000868151779 -428.219119219285 -0.000392455890 -428.219189545314 -0.000070326030 -428.219220311445 -0.000030766131 -428.219234623296 -0.000014311851 -428.219239164890 -0.000004541594 -428.219221411620 0.000017753270 -428.219221738506 -0.000000326886 -428.219221754988 -0.000000016482 -428.219221763616 -0.000000008628 -428.219221766528 -0.000000002913 -428.219221767764 -0.000000001235 -428.219221768514 -0.000000000751 -428.219221768709 -0.000000000194 -428.219221768744 -0.000000000035 -428.219221768749 -0.000000000005 -428.219221769 20 0.9957 4.230569399584e+02 -2.195027356215e+03 7.407663514814e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9957 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -428.123733739497 -428.165260928581 -0.041527189084 -428.214102406896 -0.048841478315 -428.220517167195 -0.006414760299 -428.221254662373 -0.000737495178 -428.221588167911 -0.000333505538 -428.221649768680 -0.000061600768 -428.221678084059 -0.000028315379 -428.221690413401 -0.000012329342 -428.221693967108 -0.000003553707 -428.221681821458 0.000012145650 -428.221682160516 -0.000000339058 -428.221682176066 -0.000000015550 -428.221682182719 -0.000000006653 -428.221682184896 -0.000000002177 -428.221682185717 -0.000000000821 -428.221682186192 -0.000000000475 -428.221682186349 -0.000000000158 -428.221682186383 -0.000000000033 -428.221682186381 0.000000000002 -428.221682186 20 0.9994 4.230894577015e+02 -2.195247569529e+03 7.408521777204e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9994 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -428.126851754153 -428.168011612883 -0.041159858730 -428.215907480193 -0.047895867310 -428.222173577664 -0.006266097471 -428.222874592512 -0.000701014848 -428.223191010143 -0.000316417631 -428.223249699567 -0.000058689424 -428.223277262094 -0.000027562527 -428.223288876214 -0.000011614120 -428.223292108755 -0.000003232541 -428.223288017670 0.000004091085 -428.223288343954 -0.000000326284 -428.223288358128 -0.000000014174 -428.223288364346 -0.000000006218 -428.223288366283 -0.000000001937 -428.223288367068 -0.000000000785 -428.223288367511 -0.000000000444 -428.223288367656 -0.000000000144 -428.223288367689 -0.000000000033 -428.223288367691 -0.000000000003 -428.223288368 20 1.0020 4.231008276912e+02 -2.194827780435e+03 7.406363829717e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0020 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -428.125588966965 -428.167307886325 -0.041718919360 -428.216817342286 -0.049509455961 -428.223331950747 -0.006514608461 -428.224117957091 -0.000786006344 -428.224464285610 -0.000346328519 -428.224525350205 -0.000061064596 -428.224554073744 -0.000028723538 -428.224566206227 -0.000012132484 -428.224569778630 -0.000003572402 -428.224563292798 0.000006485832 -428.224563602766 -0.000000309968 -428.224563617297 -0.000000014531 -428.224563623763 -0.000000006466 -428.224563626074 -0.000000002311 -428.224563626995 -0.000000000921 -428.224563627485 -0.000000000489 -428.224563627634 -0.000000000149 -428.224563627663 -0.000000000029 -428.224563627667 -0.000000000004 -428.224563628 20 1.0044 4.230814741403e+02 -2.193868156193e+03 7.401712340698e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0044 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -428.120624780596 -428.163543979299 -0.042919198703 -428.216859210438 -0.053315231139 -428.223919796018 -0.007060585580 -428.224906757179 -0.000986961161 -428.225306670297 -0.000399913119 -428.225371261908 -0.000064591610 -428.225400443930 -0.000029182022 -428.225412894082 -0.000012450152 -428.225416956636 -0.000004062554 -428.225417164640 -0.000000208004 -428.225417475838 -0.000000311198 -428.225417491972 -0.000000016134 -428.225417500230 -0.000000008258 -428.225417503202 -0.000000002973 -428.225417504447 -0.000000001245 -428.225417505087 -0.000000000640 -428.225417505263 -0.000000000175 -428.225417505296 -0.000000000033 -428.225417505299 -0.000000000003 -428.225417505 20 1.0056 4.230764001877e+02 -2.193042146474e+03 7.397732217887e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0056 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -428.117008665357 -428.160542420624 -0.043533755266 -428.216395334616 -0.055852913992 -428.224322823149 -0.007927488533 -428.225534875166 -0.001212052017 -428.226024027370 -0.000489152203 -428.226096253706 -0.000072226336 -428.226129926984 -0.000033673278 -428.226144656035 -0.000014729052 -428.226149913497 -0.000005257462 -428.226159599855 -0.000009686358 -428.226159917063 -0.000000317208 -428.226159933513 -0.000000016450 -428.226159941478 -0.000000007966 -428.226159945089 -0.000000003610 -428.226159946810 -0.000000001721 -428.226159947660 -0.000000000850 -428.226159947806 -0.000000000146 -428.226159947828 -0.000000000023 -428.226159947829 -0.000000000000 -428.226159948 20 1.0082 4.230509345082e+02 -2.192379631219e+03 7.394555118771e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0082 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -428.112043620076 -428.156392796796 -0.044349176721 -428.216288813023 -0.059896016226 -428.224815047924 -0.008526234901 -428.226323766700 -0.001508718776 -428.226872480314 -0.000548713614 -428.226946403452 -0.000073923138 -428.226978533182 -0.000032129730 -428.226992318970 -0.000013785789 -428.226997833445 -0.000005514474 -428.227005674812 -0.000007841367 -428.227006026042 -0.000000351229 -428.227006044566 -0.000000018524 -428.227006055047 -0.000000010481 -428.227006059086 -0.000000004038 -428.227006060984 -0.000000001898 -428.227006061919 -0.000000000935 -428.227006062119 -0.000000000201 -428.227006062145 -0.000000000025 -428.227006062153 -0.000000000008 -428.227006062 20 1.0083 4.230385578886e+02 -2.191572868718e+03 7.390715659157e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0083 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -428.109523228942 -428.153861921120 -0.044338692177 -428.215496942686 -0.061635021566 -428.225173012254 -0.009676069568 -428.226975997750 -0.001802985496 -428.227628696877 -0.000652699127 -428.227709716978 -0.000081020101 -428.227746630900 -0.000036913922 -428.227762946101 -0.000016315201 -428.227769827483 -0.000006881382 -428.227766313547 0.000003513936 -428.227766696629 -0.000000383082 -428.227766722762 -0.000000026133 -428.227766735601 -0.000000012839 -428.227766742005 -0.000000006403 -428.227766744555 -0.000000002550 -428.227766745727 -0.000000001172 -428.227766746007 -0.000000000281 -428.227766746066 -0.000000000058 -428.227766746073 -0.000000000007 -428.227766746 20 1.0110 4.230366008384e+02 -2.191257838326e+03 7.389159895633e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0110 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -428.104523191716 -428.149189782724 -0.044666591008 -428.214646108549 -0.065456325825 -428.225382730982 -0.010736622433 -428.227657721836 -0.002274990854 -428.228410550156 -0.000752828321 -428.228494831901 -0.000084281745 -428.228530561473 -0.000035729573 -428.228546017167 -0.000015455693 -428.228553293919 -0.000007276752 -428.228554287669 -0.000000993750 -428.228551446240 0.000002841429 -428.228551814990 -0.000000368750 -428.228551830990 -0.000000016001 -428.228551834207 -0.000000003216 -428.228551836041 -0.000000001834 -428.228551836666 -0.000000000626 -428.228551836902 -0.000000000236 -428.228551837004 -0.000000000102 -428.228551837028 -0.000000000024 -428.228551837028 -0.000000000000 -428.228551837 21 1.0114 4.230237901025e+02 -2.190366262903e+03 7.384841215304e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -428.101116224153 -428.145228656644 -0.044112432491 -428.212389528177 -0.067160871533 -428.225281197334 -0.012891669157 -428.228164569205 -0.002883371870 -428.229113565859 -0.000948996655 -428.229208497768 -0.000094931909 -428.229248130571 -0.000039632803 -428.229266530229 -0.000018399658 -428.229275624880 -0.000009094651 -428.229277081978 -0.000001457097 -428.229280677700 -0.000003595722 -428.229281040226 -0.000000362526 -428.229281057608 -0.000000017382 -428.229281061448 -0.000000003839 -428.229281063869 -0.000000002421 -428.229281064819 -0.000000000950 -428.229281065127 -0.000000000309 -428.229281065218 -0.000000000090 -428.229281065242 -0.000000000025 -428.229281065244 -0.000000000001 -428.229281065 21 1.0134 4.230143810708e+02 -2.190255134338e+03 7.384343776792e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0134 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -428.098936111326 -428.142623831676 -0.043687720351 -428.211224082439 -0.068600250762 -428.225431751875 -0.014207669436 -428.228776012138 -0.003344260263 -428.229820235165 -0.001044223027 -428.229918922720 -0.000098687555 -428.229958019034 -0.000039096314 -428.229975967763 -0.000017948729 -428.229985235228 -0.000009267465 -428.229986932895 -0.000001697667 -428.229982144157 0.000004788739 -428.229982500657 -0.000000356500 -428.229982515731 -0.000000015074 -428.229982518992 -0.000000003261 -428.229982521020 -0.000000002028 -428.229982521827 -0.000000000806 -428.229982522109 -0.000000000282 -428.229982522189 -0.000000000080 -428.229982522211 -0.000000000022 -428.229982522217 -0.000000000006 -428.229982522 21 1.0141 4.230171423681e+02 -2.189623011424e+03 7.381192047605e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0141 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -428.091264385794 -428.133415626530 -0.042151240736 -428.203115552606 -0.069699926077 -428.222976957998 -0.019861405392 -428.228081752563 -0.005104794565 -428.229762760676 -0.001681008113 -428.229891314872 -0.000128554196 -428.229933756225 -0.000042441353 -428.229957930423 -0.000024174197 -428.229969045820 -0.000011115398 -428.229971827176 -0.000002781356 -428.229957092844 0.000014734333 -428.229957456152 -0.000000363308 -428.229957474576 -0.000000018424 -428.229957479006 -0.000000004430 -428.229957481980 -0.000000002975 -428.229957483131 -0.000000001151 -428.229957483555 -0.000000000424 -428.229957483697 -0.000000000142 -428.229957483727 -0.000000000030 -428.229957483724 0.000000000003 -428.229957484 21 1.0155 4.230007724681e+02 -2.189648734545e+03 7.381430243527e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0155 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -428.093210230044 -428.134873480406 -0.041663250362 -428.203989768049 -0.069116287644 -428.224274511097 -0.020284743048 -428.229374763925 -0.005100252828 -428.230986961166 -0.001612197241 -428.231114992434 -0.000128031269 -428.231156877592 -0.000041885158 -428.231180300793 -0.000023423201 -428.231191727913 -0.000011427120 -428.231194524099 -0.000002796186 -428.231170341261 0.000024182838 -428.231170690452 -0.000000349192 -428.231170706415 -0.000000015963 -428.231170710271 -0.000000003856 -428.231170712936 -0.000000002665 -428.231170714070 -0.000000001134 -428.231170714449 -0.000000000379 -428.231170714554 -0.000000000105 -428.231170714575 -0.000000000021 -428.231170714586 -0.000000000010 -428.231170715 21 1.0162 4.230017894283e+02 -2.189129430665e+03 7.378823795977e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0162 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -428.088641740446 -428.128144532549 -0.039502792104 -428.193613008023 -0.065468475474 -428.221478081499 -0.027865073476 -428.228763484610 -0.007285403111 -428.231446949591 -0.002683464981 -428.231611514271 -0.000164564680 -428.231656847228 -0.000045332957 -428.231687804473 -0.000030957245 -428.231699546331 -0.000011741858 -428.231703391373 -0.000003845042 -428.231688982950 0.000014408423 -428.231689325323 -0.000000342373 -428.231689342088 -0.000000016766 -428.231689346582 -0.000000004493 -428.231689350013 -0.000000003431 -428.231689351647 -0.000000001635 -428.231689352253 -0.000000000606 -428.231689352386 -0.000000000133 -428.231689352414 -0.000000000028 -428.231689352419 -0.000000000005 -428.231689352 21 1.0168 4.230054623451e+02 -2.189393182672e+03 7.380125809691e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -428.086775314095 -428.124381627560 -0.037606313465 -428.183667662975 -0.059286035414 -428.219135006892 -0.035467343917 -428.228273860898 -0.009138854006 -428.232131027517 -0.003857166620 -428.232325680761 -0.000194653243 -428.232377973107 -0.000052292346 -428.232416243036 -0.000038269929 -428.232428773796 -0.000012530760 -428.232433840010 -0.000005066214 -428.232414257141 0.000019582870 -428.232414605796 -0.000000348655 -428.232414624867 -0.000000019071 -428.232414630833 -0.000000005966 -428.232414635902 -0.000000005070 -428.232414638363 -0.000000002461 -428.232414639405 -0.000000001042 -428.232414639562 -0.000000000157 -428.232414639586 -0.000000000024 -428.232414639594 -0.000000000008 -428.232414640 21 1.0177 4.229973711207e+02 -2.188866690755e+03 7.377534887229e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0177 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -428.085085397416 -428.120568246829 -0.035482849412 -428.166557085534 -0.045988838705 -428.213673188740 -0.047116103206 -428.226078412803 -0.012405224064 -428.232535677380 -0.006457264577 -428.232759837407 -0.000224160027 -428.232830803781 -0.000070966374 -428.232878532189 -0.000047728408 -428.232890915463 -0.000012383275 -428.232898033904 -0.000007118441 -428.232880300488 0.000017733416 -428.232880683640 -0.000000383152 -428.232880719849 -0.000000036209 -428.232880734882 -0.000000015033 -428.232880748742 -0.000000013860 -428.232880755207 -0.000000006465 -428.232880757216 -0.000000002010 -428.232880757478 -0.000000000261 -428.232880757504 -0.000000000026 -428.232880757508 -0.000000000004 -428.232880758 21 1.0180 4.230055578386e+02 -2.189334981003e+03 7.379808262294e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0180 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -428.082903640068 -428.115750540253 -0.032846900185 -428.130503148937 -0.014752608684 -428.199430044689 -0.068926895752 -428.220138830685 -0.020708785996 -428.232448808384 -0.012309977699 -428.233177024538 -0.000728216154 -428.233343471333 -0.000166446795 -428.233408133236 -0.000064661903 -428.233428206436 -0.000020073200 -428.233437824061 -0.000009617625 -428.233440847175 -0.000003023115 -428.233419812942 0.000021034233 -428.233420165408 -0.000000352466 -428.233420183770 -0.000000018362 -428.233420202273 -0.000000018503 -428.233420205008 -0.000000002736 -428.233420206928 -0.000000001920 -428.233420207940 -0.000000001012 -428.233420208186 -0.000000000246 -428.233420208230 -0.000000000044 -428.233420208231 -0.000000000000 -428.233420208 22 1.0186 4.230037064364e+02 -2.189048097839e+03 7.378389731446e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) 0.000 0.000 0.000 0.000 0.000 0.000 122.442 6.938 126.850 3.702 4.677 108.278 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 C C H H C H H H C C H H H C C C C H H C C H H H H H H 13 13 1 1 13 1 1 1 13 13 1 1 1 13 13 13 13 1 1 13 13 1 1 1 1 1 1 0.00415 0.01979 0.00088 0.00038 0.03516 -0.02644 -0.00871 -0.00154 -0.19343 0.04134 -0.02180 -0.01833 0.01387 -0.01674 0.06013 0.46640 -0.00264 -0.00117 -0.00189 0.01607 0.04425 0.00021 0.00096 0.00825 0.00172 -0.00081 0.00227 2.33173 11.12232 1.96872 0.84555 19.76336 -59.09333 -19.47113 -3.44818 -108.72528 23.23747 -48.71736 -40.96154 30.99212 -9.41102 33.80107 262.15871 -1.48229 -2.60640 -4.21694 9.03233 24.87182 0.46094 2.15599 18.43034 3.83511 -1.81989 5.07782 0.83202 3.96872 0.70249 0.30171 7.05206 -21.08597 -6.94778 -1.23040 -38.79588 8.29171 -17.38357 -14.61610 11.05876 -3.35809 12.06106 93.54475 -0.52892 -0.93003 -1.50471 3.22296 8.87488 0.16447 0.76931 6.57640 1.36846 -0.64938 1.81189 0.77778 3.71001 0.65669 0.28204 6.59235 -19.71141 -6.49487 -1.15019 -36.26685 7.75119 -16.25036 -13.66330 10.33786 -3.13918 11.27482 87.44673 -0.49444 -0.86940 -1.40662 3.01286 8.29634 0.15375 0.71916 6.14770 1.27926 -0.60705 1.69378 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 0.004204 0.024881 0.022589 0.004928 -0.006411 -0.009488 -0.005012 -0.005486 0.541028 0.017080 0.010469 0.007788 -0.019890 0.026759 -0.011703 0.021443 -0.001521 -0.006991 -0.008222 0.077539 0.010228 -0.001843 -0.000325 0.010611 0.008148 0.000762 0.008477 -0.002950 -0.009672 -0.016161 -0.006961 0.008804 0.011127 -0.001170 0.007434 0.333385 -0.011516 -0.016425 -0.006664 0.018404 0.109303 0.051663 0.323196 0.005611 0.009620 0.003281 -0.035819 0.015929 0.003850 0.002678 0.001212 -0.010717 -0.005613 -0.003741 -0.001254 -0.015209 -0.006428 0.002033 -0.002393 -0.001639 0.006181 -0.001948 -0.874412 -0.005564 0.005956 -0.001123 0.001486 -0.136063 -0.039961 -0.344640 -0.004090 -0.002629 0.004941 -0.041720 -0.026157 -0.002007 -0.002353 -0.011822 0.002569 0.004851 -0.004737 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 0.001197 0.009924 -0.007893 -0.003850 0.006917 0.007142 0.014772 0.003158 -0.009813 0.003182 0.006112 0.007183 -0.063329 0.027100 -0.052093 -0.694310 -0.007854 0.003683 -0.001352 -0.008014 -0.049570 -0.004501 -0.002859 0.016055 0.001391 -0.004297 -0.001691 0.015164 0.022083 0.002632 0.009047 -0.005168 -0.011910 -0.001114 0.011942 -0.032737 -0.003690 0.001444 -0.005001 0.028185 0.036982 -0.010072 -0.113055 -0.000221 -0.002232 0.000438 0.011482 -0.024831 0.002120 -0.000225 -0.005101 0.014316 -0.006314 0.002042 0.018783 0.015625 0.003505 0.002762 -0.001977 -0.001830 0.000967 0.005454 -0.539369 -0.002677 -0.001089 0.011166 -0.002199 0.081355 0.021476 0.072048 0.000934 -0.002798 0.005386 -0.002291 0.026593 -0.003369 0.000581 -0.003591 0.003838 0.002912 0.002090 -0.3524 -0.603 0.7157 0.7632 -0.6278 -0.1531 0.5417 0.4922 0.6814 -0.0245 2.0E-4 0.0244 -3.294 0.024 3.27 -1.175 0.008 1.167 -1.099 0.008 1.091 1 C 13 -0.2406 -0.499 0.8325 -0.4699 0.8104 0.3499 0.8493 0.307 0.4294 -0.031 -0.0087 0.0396 -4.154 -1.165 5.319 -1.482 -0.416 1.898 -1.386 -0.388 1.774 2 C 13 0.1964 0.9328 -0.3022 -0.0024 0.3086 0.9512 0.9805 -0.186 0.0629 -0.019 -0.0053 0.0243 -10.115 -2.827 12.941 -3.609 -1.009 4.618 -3.374 -0.943 4.317 3 H 1 0.452 0.7556 -0.474 -0.4514 0.6521 0.6091 0.7693 -0.0613 0.6359 -0.011 -0.0017 0.0127 -5.867 -0.915 6.783 -2.094 -0.327 2.42 -1.957 -0.305 2.262 4 H 1 0.8573 -0.2526 0.4486 -0.332 0.3948 0.8567 0.3936 0.8833 -0.2546 -0.0112 -0.0013 0.0125 -1.497 -0.175 1.671 -0.534 -0.062 0.596 -0.499 -0.058 0.558 5 C 13 0.8198 -0.1616 0.5493 -0.3942 0.5366 0.7461 0.4154 0.8282 -0.3762 -0.0189 0.0033 0.0155 -10.071 1.78 8.291 -3.594 0.635 2.959 -3.359 0.594 2.766 6 H 1 0.7499 -0.6587 0.0607 -0.0446 0.0412 0.9982 0.66 0.7513 -0.0016 -0.0181 0.0063 0.0118 -9.645 3.346 6.299 -3.442 1.194 2.248 -3.217 1.116 2.101 7 H 1 0.747 0.0539 -0.6627 -0.4824 0.7299 -0.4844 0.4576 0.6814 0.5712 -0.0159 0.0017 0.0141 -8.458 0.921 7.537 -3.018 0.329 2.689 -2.821 0.307 2.514 8 H 1 0.021 0.3564 0.9341 -0.5218 0.8009 -0.2938 0.8528 0.4812 -0.2028 -1.0809 0.5377 0.5433 -145.05 72.148 72.902 -51.758 25.744 26.013 -48.384 24.066 24.318 9 C 13 -0.0606 0.9437 0.3253 0.196 -0.3083 0.9309 0.9787 0.1202 -0.1662 -0.0126 -0.0055 0.0181 -1.697 -0.732 2.428 -0.605 -0.261 0.867 -0.566 -0.244 0.81 10 C 13 -0.2136 0.9752 0.0576 -0.1766 -0.0965 0.9795 0.9608 0.199 0.1929 -0.0178 0.0058 0.012 -9.512 3.096 6.416 -3.394 1.105 2.289 -3.173 1.033 2.14 11 H 1 -0.3175 0.7506 -0.5795 -0.1349 0.5692 0.8111 0.9386 0.3357 -0.0794 -0.0183 0.0075 0.0108 -9.777 4.026 5.751 -3.489 1.436 2.052 -3.261 1.343 1.918 12 H 1 0.7921 0.5408 -0.283 0.0648 0.3865 0.92 -0.6069 0.7471 -0.2711 -0.0732 0.0025 0.0707 -39.056 1.36 37.696 -13.936 0.485 13.451 -13.028 0.454 12.574 13 H 1 -0.146 -0.2683 0.9522 0.9425 -0.3302 0.0514 0.3006 0.905 0.3011 -0.1647 0.0193 0.1454 -22.095 2.588 19.508 -7.884 0.923 6.961 -7.37 0.863 6.507 14 C 13 -0.25 -0.336 0.9081 0.8413 0.3889 0.3755 -0.4793 0.8578 0.1854 -0.0451 -0.0403 0.0854 -6.057 -5.405 11.462 -2.161 -1.929 4.09 -2.02 -1.803 3.823 15 C 13 0.7719 0.5973 0.2178 -0.1073 -0.2152 0.9707 -0.6267 0.7726 0.102 -0.5477 -0.3481 0.8959 -73.502 -46.713 120.216 -26.227 -16.668 42.896 -24.518 -15.582 40.1 16 C 13 0.8301 0.5427 -0.128 0.1406 0.0184 0.9899 -0.5396 0.8397 0.061 -0.0066 -0.0041 0.0107 -0.889 -0.551 1.439 -0.317 -0.197 0.514 -0.296 -0.184 0.48 17 C 13 0.9426 -0.1471 0.2997 -0.2506 0.2813 0.9263 0.2206 0.9483 -0.2283 -0.0083 -0.0029 0.0112 -4.415 -1.534 5.949 -1.575 -0.547 2.123 -1.473 -0.512 1.984 18 H 1 0.9831 0.1565 -0.0949 -0.1803 0.7405 -0.6474 -0.0311 0.6535 0.7563 -0.0085 -0.0011 0.0096 -4.524 -0.586 5.11 -1.614 -0.209 1.823 -1.509 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