Gaussian 16 24-Apr-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 21 21 (5D, 7F) def2SVP 96.0856 0 2 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.5627,-.0416,-.0145;-.2187,-.8067,1.2329;.6753,-1.1093,.0736;1.9482,-.3236,-.141;1.5908,1.1554,.1341;.1109,1.2981,-.277;-.377,-1.1772,-.9845;-.9313,-1.5822,1.5473;.203,-.2478,2.0762;2.7688,-.6752,.5031;2.2812,-.4583,-1.1822;2.2533,1.8637,-.387;1.6978,1.3672,1.21;-.3904,2.1131,.2648;.0199,1.5307,-1.3499;-.0793,-.9179,-2.0076;-1.1099,-1.9968,-.9418;-2.7927,.5436,.013;-2.8887,1.0439,-.9537;-2.8321,1.1773,.9022;-3.2357,-.451,.0983; /u/local/apps/gaussian/16_sse4/g16 /u/local/apps/gaussian/16_sse4/l1.exe "/work/2944686.1.pod_smp.q/Gau-25061.inp" -scrdir="/work/2944686.1.pod_smp.q/" nproc=8 mem=16GB #p irc=(calcfc,maxpoints=30,maxcycle=200,stepsize=3) uwb97xd def2svp 1/6=200,10=4,18=10,26=3,38=1,39=3,42=30,44=3,172=1/1,23 2/12=2,17=6,18=5,29=1,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,116=2,140=1/1,2,3 4//1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1/1,2,3,16 1/6=200,10=4,18=10,26=3,39=3,42=30,44=3/23(2) 2/29=1/2 99/5=20/99 2/29=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,116=2,140=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 7/10=1,18=20,25=1/1,2,3,16 1/6=200,18=10,26=3,39=3,42=30,44=3/23(-8) 2/29=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/5=20,9=1/99 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /u/local/apps/gaussian/16_sse4/l101.exe) Maximum points per path 30 Step size 0.030 bohr Integration scheme HPC Redo corrector integration Yes DWI Weight Power 2 Max correction cycles 200 Initial Hessian CalcFC Hessian evaluation All updating Hessian updating method Bofill 0.10000e-02 0.10000e-05 F 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 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. -10.30078 -10.29833 -10.28632 -1.02600 -0.87479 -0.80470 -0.77968 -0.75152 -0.69835 -0.63917 -0.60720 -0.58022 -0.55761 -0.50942 -0.50689 -0.49068 -0.47712 -0.47660 -0.45030 -0.44896 -0.42801 -0.42274 -0.40926 -0.39306 -0.33257 -0.22823 0.11881 0.13426 0.15691 0.16275 0.17807 0.19154 0.19492 0.20510 0.21011 0.22656 0.23872 0.24239 0.25751 0.26411 0.26868 0.27884 0.30652 0.31246 0.32552 0.35256 0.38126 0.41588 0.45869 0.49510 0.50959 0.51139 0.54371 0.54930 0.56143 0.59476 0.60877 0.62235 0.63899 0.65731 0.67140 0.70186 0.70252 0.71724 0.72593 0.73197 0.73553 0.74332 0.75065 0.75836 0.76411 0.76819 0.77081 0.77617 0.78544 0.79177 0.79733 0.80011 0.81458 0.82472 0.83442 0.83684 0.88208 0.92914 0.96176 1.00031 1.01467 1.07010 1.12346 1.16121 1.20897 1.24908 1.26141 1.31188 1.35783 1.40243 1.41435 1.42684 1.48128 1.55694 1.56671 1.59170 1.60873 1.65029 1.66280 1.70863 1.72311 1.73646 1.76017 1.79551 1.81415 1.82341 1.83073 1.83897 1.84824 1.86498 1.88110 1.89025 1.89724 1.91909 1.93300 1.94656 1.95373 1.97975 1.98144 1.99851 2.01922 2.03774 2.06437 2.09157 2.11066 2.13272 2.16511 2.17693 2.19353 2.20952 2.22354 2.23092 2.30478 2.32815 2.34277 2.35779 2.41827 2.42588 2.47497 2.47863 2.48666 2.51583 2.53276 2.58341 2.63627 2.65735 2.70903 2.72932 2.74606 2.76940 2.81272 2.85369 2.90080 2.93558 2.94696 2.98011 2.99359 3.00003 3.01246 3.01786 3.02874 3.04152 3.07689 3.13326 3.17286 3.23238 -10.32128 -10.30987 -10.30859 -10.30419 -10.30187 -10.30060 -10.29814 -10.27540 -1.02172 -0.87391 -0.80253 -0.77792 -0.71827 -0.69704 -0.63677 -0.60186 -0.57919 -0.55642 -0.50807 -0.50543 -0.48923 -0.46688 -0.46611 -0.44909 -0.44359 -0.42642 -0.41853 -0.40888 -0.38958 -0.29352 0.03123 0.12499 0.14788 0.15732 0.17025 0.17961 0.19205 0.19579 0.20666 0.21235 0.22842 0.24352 0.24675 0.25856 0.26453 0.27100 0.28197 0.30706 0.31700 0.32818 0.35422 0.38269 0.41697 0.45908 0.49657 0.51089 0.51271 0.54578 0.55509 0.59396 0.60361 0.61106 0.63037 0.64143 0.66082 0.67478 0.70351 0.70431 0.71926 0.72970 0.73341 0.73659 0.74654 0.75232 0.76001 0.76660 0.77088 0.77484 0.77708 0.79000 0.79372 0.80062 0.80535 0.81657 0.82709 0.83977 0.84198 0.88426 0.93072 0.96697 1.00190 1.02831 1.07224 1.12675 1.16319 1.21591 1.25207 1.27032 1.31330 1.36304 1.41113 1.41648 1.42980 1.48586 1.55897 1.56937 1.59054 1.61103 1.65055 1.66496 1.70943 1.72522 1.74028 1.76166 1.79760 1.81567 1.82507 1.83265 1.83969 1.85171 1.86693 1.88187 1.89216 1.90396 1.92028 1.93829 1.94744 1.95726 1.98161 1.98311 1.99982 2.02043 2.03978 2.06654 2.09400 2.13140 2.14276 2.17833 2.19834 2.20750 2.21663 2.22817 2.23471 2.30527 2.32918 2.34682 2.35936 2.41928 2.42713 2.48114 2.50153 2.50368 2.51788 2.53443 2.58464 2.63745 2.65850 2.71030 2.73065 2.74706 2.77071 2.81535 2.85421 2.91997 2.93745 2.94800 2.98193 2.99727 3.00414 3.02747 3.02803 3.03199 3.04232 3.07724 3.13364 3.17323 3.23346 0.9151 0.6819 -0.1493 1.1510 -53.5042 -52.3440 -48.8278 2.2212 -0.1956 0.2756 -1.9455 -0.7853 2.7309 2.2212 -0.1956 0.2756 15.3481 5.8317 -0.9594 -3.9876 -2.8040 0.0578 1.3011 1.4298 -0.1807 0.1372 -805.8028 -375.3886 -205.6431 15.2472 0.6213 11.0940 0.8335 0.0809 1.5600 -185.6323 -159.0158 -95.5451 -1.9041 -2.2203 -0.0568 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.458,-.0561,-.0239;-.2043,-.8087,1.2392;.6898,-1.0634,.0657;1.981,-.2972,-.1415;1.6229,1.184,.1355;.1384,1.3114,-.2811;-.3649,-1.1895,-.9912;-.9167,-1.5879,1.5412;.2175,-.2491,2.081;2.8016,-.6576,.4964;2.3096,-.4288,-1.1846;2.2833,1.8945,-.3851;1.7264,1.3969,1.2118;-.3865,2.112,.2605;.0503,1.5439,-1.3542;-.0678,-.938,-2.0156;-1.0942,-2.0096,-.9289;-3.1883,.6632,.0166;-3.0637,1.128,-.9612;-3.0147,1.2443,.9223;-3.4247,-.3973,.0887; 0.000000 1.492079 0.000000 1.529774 1.497121 0.000000 2.453717 2.635097 1.515630 0.000000 2.427590 2.920221 2.434326 1.548789 0.000000 1.513883 2.631301 2.462493 2.449922 1.547074 0.000000 1.492960 2.268317 1.498451 2.649781 3.294534 2.648031 0.000000 2.237567 1.098118 2.243466 3.590867 4.013603 3.583346 2.622249 0.000000 2.219111 1.095373 2.224335 2.837630 2.795358 2.832174 3.265279 1.835839 0.000000 3.355211 3.099994 2.193073 1.100100 2.216075 3.402053 3.538676 3.972725 3.058666 0.000000 3.024149 3.512646 2.142302 1.101495 2.194363 2.925490 2.787226 4.379754 3.882465 1.766430 0.000000 3.383822 4.016763 3.389928 2.225814 1.100958 2.225211 4.109949 5.106711 3.865846 2.749368 2.457196 0.000000 2.899936 2.931388 2.905281 2.183134 1.102052 2.181237 3.989468 4.000432 2.396150 2.426654 3.068549 1.762951 0.000000 2.187780 3.085685 3.358430 3.401536 2.216818 1.099881 3.530848 3.951045 3.042000 4.229630 3.976479 2.755350 2.424981 0.000000 2.141980 3.510781 3.036982 2.930505 2.195838 1.101520 2.788550 4.373477 3.878642 3.980083 3.004118 2.459363 3.068430 1.766533 0.000000 2.212863 3.260181 2.218440 2.849612 3.462408 2.847947 1.095853 3.713983 4.163923 3.823862 2.569344 4.026117 4.368841 3.818964 2.571305 0.000000 2.245015 2.633385 2.251105 3.606841 4.326016 3.601127 1.099241 2.512151 3.725571 4.363083 3.761612 5.190930 4.913502 4.347756 3.757466 1.839172 0.000000 2.823684 3.544700 4.245335 5.260081 4.840694 3.402285 3.524144 3.542867 4.085707 6.152446 5.732472 5.622804 5.110810 3.163610 3.625363 4.053521 3.524626 0.000000 3.011712 4.094983 4.466101 5.305895 4.813554 3.278714 3.557494 4.271809 4.681673 6.301986 5.598749 5.432383 5.266839 3.102979 3.166204 3.788942 3.704715 1.089825 0.000000 3.020407 3.494745 4.447734 5.335223 4.704214 3.375608 4.075083 3.578561 3.744269 6.134102 5.965382 5.495554 4.752332 2.845759 3.829692 4.698715 4.207528 1.090006 1.887750 0.000000 2.988347 3.444345 4.168135 5.411503 5.289642 3.968871 3.340077 3.133287 4.154115 6.245006 5.873977 6.169139 5.568996 3.944172 4.233894 3.998630 3.011038 1.088877 1.886544 1.886210 0.000000 3.2404949 1.5980745 1.3608449 Grimme-D2 -0.0144684618 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= 185 185 185 185 185 MxSgAt= 21 MxSgA2= 21. 0 forward 96.0856 0 2 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.5627,-.0416,-.0145;-.2187,-.8067,1.2329;.6753,-1.1093,.0736;1.9482,-.3236,-.141;1.5908,1.1554,.1341;.1109,1.2981,-.277;-.377,-1.1772,-.9845;-.9313,-1.5822,1.5473;.203,-.2478,2.0762;2.7688,-.6752,.5031;2.2812,-.4583,-1.1822;2.2533,1.8637,-.387;1.6978,1.3672,1.21;-.3904,2.1131,.2648;.0199,1.5307,-1.3499;-.0793,-.9179,-2.0076;-1.1099,-1.9968,-.9418;-2.7927,.5436,.013;-2.8887,1.0439,-.9537;-2.8321,1.1773,.9022;-3.2357,-.451,.0983; 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.5627,-.0416,-.0145;-.2187,-.8067,1.2329;.6753,-1.1093,.0736;1.9482,-.3236,-.141;1.5907,1.1554,.1341;.1109,1.2981,-.277;-.377,-1.1772,-.9845;-.9313,-1.5822,1.5473;.203,-.2478,2.0762;2.7688,-.6752,.5031;2.2812,-.4583,-1.1821;2.2533,1.8637,-.387;1.6978,1.3672,1.21;-.3904,2.1131,.2648;.0199,1.5307,-1.3499;-.0793,-.9179,-2.0076;-1.1099,-1.9968,-.9418;-2.7928,.5436,.013;-2.8887,1.0439,-.9537;-2.8321,1.1773,.9022;-3.2357,-.451,.0983; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0144644939 1 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.5933,-.013,-.0162;-.2385,-.7803,1.2295;.657,-1.088,.0722;1.9273,-.2988,-.1431;1.5693,1.1799,.132;.0897,1.3234,-.2789;-.3964,-1.1502,-.9856;-.9507,-1.5563,1.544;.1822,-.222,2.0738;2.748,-.6493,.5016;2.2608,-.4334,-1.1841;2.2317,1.8882,-.3894;1.6766,1.3918,1.2078;-.4097,2.1396,.2627;-.0009,1.5561,-1.3519;-.0997,-.8916,-2.0093;-1.1289,-1.9702,-.943;-2.8044,.5667,.0109;-2.9098,1.0685,-.9544;-2.8531,1.2018,.899;-3.2559,-.4245,.0963; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0144595621 2 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.6038,-.0095,-.0159;-.2379,-.7791,1.2281;.6595,-1.0921,.0727;1.9269,-.2991,-.1431;1.5684,1.1793,.1319;.0891,1.3235,-.2789;-.3954,-1.1484,-.9847;-.9496,-1.5556,1.5425;.1817,-.2215,2.0735;2.7479,-.6485,.5021;2.2609,-.4335,-1.184;2.2306,1.8876,-.3898;1.6759,1.3913,1.2076;-.4087,2.1407,.2626;-.0013,1.5563,-1.3519;-.0998,-.8908,-2.009;-1.1275,-1.9688,-.942;-2.796,.5646,.0108;-2.9107,1.068,-.9532;-2.8538,1.2012,.8979;-3.256,-.4232,.0962; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0144541912 3 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.6144,-.0058,-.0157;-.2373,-.7779,1.2266;.6622,-1.0962,.0732;1.9266,-.2994,-.1432;1.5676,1.1788,.1318;.0885,1.3236,-.2789;-.3944,-1.1467,-.9838;-.9484,-1.555,1.541;.1812,-.2211,2.0733;2.7478,-.6477,.5026;2.261,-.4336,-1.184;2.2296,1.8869,-.3903;1.6754,1.3908,1.2075;-.4077,2.1418,.2626;-.0016,1.5565,-1.3519;-.0999,-.89,-2.0088;-1.1261,-1.9675,-.9408;-2.788,.5627,.0106;-2.9115,1.0675,-.9519;-2.8545,1.2006,.8967;-3.2561,-.4217,.0961; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0144486465 4 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.625,-.0022,-.0154;-.2367,-.7767,1.2252;.665,-1.1005,.0738;1.9264,-.2997,-.1432;1.5667,1.1782,.1318;.0879,1.3238,-.2789;-.3934,-1.145,-.9829;-.9473,-1.5545,1.5393;.1806,-.2207,2.0731;2.7477,-.647,.503;2.2611,-.4336,-1.1839;2.2285,1.8862,-.3907;1.6748,1.3903,1.2073;-.4067,2.1429,.2625;-.0018,1.5568,-1.3519;-.1001,-.8893,-2.0086;-1.1246,-1.9662,-.9396;-2.7801,.5607,.0105;-2.9123,1.0669,-.9507;-2.8552,1.1999,.8955;-3.2562,-.4203,.0961; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0144430658 5 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.6357,.0015,-.0152;-.2361,-.7756,1.2238;.6678,-1.1047,.0743;1.9262,-.3,-.1432;1.5659,1.1777,.1317;.0873,1.3239,-.2789;-.3924,-1.1433,-.9819;-.9461,-1.5539,1.5377;.1801,-.2203,2.0729;2.7478,-.6462,.5035;2.2613,-.4337,-1.1839;2.2275,1.8856,-.3913;1.6743,1.3899,1.2071;-.4057,2.1439,.2625;-.0021,1.557,-1.3519;-.1003,-.8886,-2.0084;-1.1231,-1.965,-.9383;-2.7722,.5588,.0104;-2.913,1.0664,-.9494;-2.8559,1.1993,.8943;-3.2562,-.4189,.096; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0144375509 6 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.6464,.0052,-.0151;-.2355,-.7744,1.2223;.6708,-1.1089,.0748;1.9261,-.3003,-.1433;1.5652,1.1772,.1316;.0867,1.324,-.2788;-.3914,-1.1415,-.981;-.945,-1.5534,1.536;.1795,-.22,2.0726;2.7479,-.6454,.5039;2.2615,-.4337,-1.1839;2.2264,1.8849,-.3918;1.6738,1.3895,1.207;-.4048,2.1449,.2626;-.0023,1.5573,-1.3519;-.1006,-.888,-2.0081;-1.1216,-1.9637,-.937;-2.7645,.5569,.0103;-2.9136,1.0658,-.948;-2.8564,1.1986,.8931;-3.2561,-.4175,.0959; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0144321956 7 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.6572,.0089,-.0149;-.235,-.7732,1.2209;.6737,-1.1132,.0753;1.926,-.3007,-.1433;1.5644,1.1766,.1315;.0861,1.3242,-.2788;-.3905,-1.1398,-.98;-.9438,-1.553,1.5344;.1788,-.2196,2.0724;2.748,-.6446,.5044;2.2617,-.4338,-1.1838;2.2254,1.8842,-.3924;1.6733,1.3891,1.2068;-.4038,2.146,.2626;-.0025,1.5576,-1.3519;-.1009,-.8873,-2.0079;-1.1201,-1.9626,-.9358;-2.7567,.555,.0102;-2.9139,1.0651,-.9467;-2.8567,1.1978,.8918;-3.2558,-.4161,.0958; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0144270808 8 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.6679,.0125,-.0147;-.2345,-.7721,1.2194;.6767,-1.1174,.0758;1.9259,-.301,-.1433;1.5636,1.176,.1315;.0855,1.3243,-.2788;-.3897,-1.1381,-.979;-.9425,-1.5526,1.5328;.1782,-.2193,2.0722;2.7482,-.6438,.5048;2.262,-.4338,-1.1838;2.2242,1.8835,-.393;1.6729,1.3887,1.2066;-.4028,2.1471,.2626;-.0026,1.5579,-1.3519;-.1012,-.8867,-2.0077;-1.1185,-1.9615,-.9345;-2.749,.5532,.0101;-2.9141,1.0644,-.9454;-2.8568,1.197,.8906;-3.2553,-.4147,.0957; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0144222804 9 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.6786,.0162,-.0145;-.234,-.7709,1.2179;.6796,-1.1216,.0764;1.9259,-.3014,-.1433;1.5628,1.1755,.1314;.0848,1.3245,-.2787;-.3888,-1.1363,-.9779;-.9413,-1.5522,1.5312;.1775,-.2189,2.072;2.7485,-.6429,.5052;2.2623,-.4338,-1.1838;2.2231,1.8827,-.3936;1.6724,1.3883,1.2064;-.4017,2.1483,.2626;-.0028,1.5583,-1.3519;-.1016,-.886,-2.0074;-1.1169,-1.9604,-.9332;-2.7412,.5512,.01;-2.914,1.0637,-.944;-2.8567,1.1961,.8893;-3.2547,-.4133,.0956; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0144178631 10 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.6893,.0198,-.0144;-.2336,-.7697,1.2163;.6825,-1.1258,.0769;1.9259,-.3017,-.1433;1.562,1.1748,.1313;.0841,1.3246,-.2787;-.388,-1.1345,-.9769;-.94,-1.5519,1.5296;.1767,-.2186,2.0718;2.7489,-.642,.5055;2.2626,-.4338,-1.1837;2.2219,1.882,-.3943;1.6719,1.3879,1.2062;-.4007,2.1496,.2626;-.0029,1.5587,-1.3519;-.102,-.8854,-2.0071;-1.1153,-1.9594,-.932;-2.7334,.5493,.0099;-2.9136,1.0628,-.9426;-2.8563,1.1952,.888;-3.2538,-.412,.0955; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0144138961 11 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.6999,.0235,-.0142;-.2332,-.7685,1.2148;.6854,-1.1299,.0774;1.9259,-.3021,-.1433;1.5611,1.1742,.1312;.0832,1.3248,-.2786;-.3873,-1.1327,-.9758;-.9387,-1.5516,1.5282;.176,-.2182,2.0715;2.7493,-.6411,.5059;2.2629,-.4338,-1.1837;2.2207,1.8812,-.395;1.6714,1.3874,1.206;-.3996,2.151,.2625;-.0031,1.5591,-1.352;-.1024,-.8847,-2.0068;-1.1136,-1.9585,-.9308;-2.7255,.5474,.0098;-2.9128,1.0619,-.9413;-2.8556,1.1942,.8867;-3.2526,-.4108,.0954; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0144104454 12 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.7105,.027,-.014;-.2329,-.7673,1.2132;.6882,-1.1339,.0779;1.9259,-.3026,-.1433;1.5603,1.1735,.1312;.0824,1.325,-.2786;-.3866,-1.1309,-.9747;-.9373,-1.5514,1.5267;.1752,-.2178,2.0712;2.7497,-.6401,.5062;2.2633,-.4338,-1.1837;2.2194,1.8804,-.3957;1.6709,1.387,1.2058;-.3985,2.1525,.2624;-.0032,1.5595,-1.352;-.1028,-.8839,-2.0065;-1.112,-1.9576,-.9297;-2.7175,.5454,.0097;-2.9118,1.0609,-.9399;-2.8545,1.1931,.8854;-3.2511,-.4096,.0953; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0144075761 13 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.721,.0306,-.0139;-.2326,-.7661,1.2116;.6909,-1.1379,.0783;1.926,-.303,-.1432;1.5593,1.1728,.1311;.0814,1.3252,-.2785;-.3859,-1.129,-.9735;-.936,-1.5511,1.5254;.1744,-.2174,2.0708;2.7503,-.6391,.5065;2.2637,-.4338,-1.1836;2.2181,1.8796,-.3964;1.6704,1.3866,1.2056;-.3973,2.1541,.2623;-.0034,1.56,-1.352;-.1032,-.8832,-2.0061;-1.1103,-1.9567,-.9287;-2.7094,.5434,.0096;-2.9103,1.0598,-.9386;-2.8532,1.1919,.8841;-3.2493,-.4085,.0952; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0144053515 14 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.7315,.0341,-.0137;-.2324,-.7648,1.2099;.6936,-1.1417,.0788;1.9261,-.3035,-.1432;1.5584,1.1721,.131;.0804,1.3254,-.2785;-.3853,-1.1271,-.9723;-.9346,-1.5509,1.5241;.1735,-.217,2.0705;2.7509,-.638,.5068;2.2642,-.4338,-1.1836;2.2167,1.8788,-.3972;1.6699,1.3862,1.2054;-.3962,2.1559,.2622;-.0036,1.5605,-1.352;-.1037,-.8824,-2.0057;-1.1085,-1.9559,-.9277;-2.7012,.5414,.0095;-2.9085,1.0587,-.9372;-2.8514,1.1906,.8828;-3.2472,-.4075,.0951; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0144038325 15 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.7418,.0376,-.0136;-.2322,-.7636,1.2082;.6962,-1.1455,.0793;1.9263,-.3039,-.1432;1.5574,1.1713,.1309;.0792,1.3256,-.2784;-.3847,-1.1251,-.9711;-.9332,-1.5508,1.5229;.1726,-.2166,2.07;2.7516,-.637,.507;2.2647,-.4338,-1.1835;2.2152,1.8779,-.3979;1.6694,1.3857,1.2052;-.3949,2.1577,.262;-.0038,1.5611,-1.352;-.1041,-.8815,-2.0052;-1.1068,-1.9551,-.9268;-2.6928,.5393,.0095;-2.9062,1.0574,-.9359;-2.8493,1.1893,.8815;-3.2447,-.4065,.095; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0144030766 16 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.7521,.041,-.0134;-.2322,-.7623,1.2065;.6986,-1.1492,.0798;1.9264,-.3045,-.1431;1.5563,1.1705,.1308;.078,1.3258,-.2783;-.3842,-1.1232,-.9698;-.9317,-1.5506,1.5218;.1717,-.2161,2.0695;2.7523,-.6358,.5073;2.2652,-.4338,-1.1835;2.2137,1.877,-.3987;1.6688,1.3852,1.2049;-.3937,2.1597,.2617;-.004,1.5617,-1.352;-.1046,-.8806,-2.0047;-1.1051,-1.9544,-.926;-2.6844,.5372,.0094;-2.9036,1.056,-.9346;-2.8467,1.1879,.8802;-3.2419,-.4057,.0949; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0144031392 17 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.7622,.0444,-.0132;-.2321,-.761,1.2047;.7009,-1.1527,.0802;1.9266,-.305,-.1431;1.5552,1.1696,.1307;.0767,1.3261,-.2783;-.3837,-1.1211,-.9685;-.9303,-1.5504,1.5207;.1708,-.2156,2.069;2.7531,-.6347,.5075;2.2657,-.4338,-1.1834;2.2121,1.8761,-.3995;1.6682,1.3847,1.2047;-.3924,2.1618,.2615;-.0042,1.5623,-1.3521;-.1051,-.8796,-2.0041;-1.1033,-1.9537,-.9252;-2.6757,.535,.0093;-2.9005,1.0546,-.9334;-2.8438,1.1864,.8789;-3.2387,-.405,.0948; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0144040738 18 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.7722,.0477,-.0131;-.2322,-.7598,1.2029;.7032,-1.1561,.0807;1.9268,-.3056,-.143;1.554,1.1687,.1306;.0753,1.3264,-.2782;-.3833,-1.1191,-.9672;-.9289,-1.5503,1.5197;.1698,-.2151,2.0684;2.754,-.6335,.5076;2.2663,-.4339,-1.1834;2.2104,1.8752,-.4003;1.6675,1.3842,1.2044;-.3912,2.164,.2612;-.0045,1.5629,-1.3521;-.1056,-.8785,-2.0034;-1.1016,-1.953,-.9246;-2.667,.5328,.0092;-2.8969,1.053,-.9321;-2.8404,1.1848,.8777;-3.2351,-.4044,.0947; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0144059309 19 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.782,.0509,-.0129;-.2323,-.7585,1.2011;.7052,-1.1594,.0811;1.9271,-.3062,-.143;1.5528,1.1677,.1305;.0738,1.3267,-.2781;-.383,-1.117,-.9658;-.9274,-1.5502,1.5188;.1687,-.2146,2.0677;2.7549,-.6323,.5078;2.2668,-.4339,-1.1833;2.2086,1.8742,-.4011;1.6668,1.3837,1.2042;-.3899,2.1663,.2608;-.0049,1.5635,-1.3521;-.1061,-.8774,-2.0027;-1.0998,-1.9523,-.924;-2.658,.5305,.0091;-2.893,1.0514,-.931;-2.8366,1.1832,.8764;-3.2311,-.4039,.0946; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0144087568 20 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.7917,.0541,-.0127;-.2325,-.7572,1.1993;.7072,-1.1625,.0816;1.9274,-.3068,-.1429;1.5514,1.1667,.1304;.0721,1.327,-.278;-.3828,-1.115,-.9644;-.926,-1.55,1.5179;.1677,-.214,2.067;2.7558,-.631,.508;2.2675,-.434,-1.1832;2.2068,1.8732,-.4019;1.6661,1.3831,1.2039;-.3886,2.1687,.2604;-.0053,1.5642,-1.3521;-.1066,-.8762,-2.002;-1.0981,-1.9516,-.9234;-2.6489,.5282,.0091;-2.8886,1.0497,-.9298;-2.8324,1.1815,.8752;-3.2268,-.4036,.0945; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0144125942 21 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.8012,.0573,-.0125;-.2328,-.7558,1.1975;.709,-1.1655,.082;1.9276,-.3075,-.1429;1.55,1.1657,.1303;.0704,1.3274,-.278;-.3826,-1.1128,-.963;-.9246,-1.5499,1.5171;.1666,-.2133,2.0662;2.7568,-.6298,.5082;2.2681,-.4342,-1.1831;2.2048,1.8721,-.4027;1.6653,1.3825,1.2036;-.3874,2.1711,.26;-.0058,1.5648,-1.3521;-.1071,-.8749,-2.0012;-1.0965,-1.951,-.923;-2.6396,.5258,.009;-2.8838,1.0479,-.9287;-2.8278,1.1797,.8739;-3.2221,-.4033,.0944; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0144174821 22 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.8104,.0603,-.0123;-.2331,-.7545,1.1957;.7106,-1.1683,.0824;1.9279,-.3082,-.1428;1.5486,1.1646,.1302;.0686,1.3277,-.2779;-.3824,-1.1107,-.9616;-.9233,-1.5497,1.5164;.1654,-.2126,2.0653;2.7578,-.6285,.5083;2.2687,-.4343,-1.1831;2.2028,1.871,-.4035;1.6644,1.3818,1.2033;-.3861,2.1736,.2595;-.0063,1.5655,-1.3521;-.1076,-.8735,-2.0003;-1.0948,-1.9503,-.9226;-2.6301,.5234,.0089;-2.8785,1.0459,-.9276;-2.8228,1.1778,.8727;-3.217,-.4032,.0944; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0144234562 23 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.8195,.0633,-.0121;-.2336,-.7532,1.1939;.7121,-1.1709,.0828;1.9283,-.3089,-.1428;1.547,1.1634,.1301;.0667,1.3281,-.2778;-.3824,-1.1085,-.9602;-.922,-1.5496,1.5157;.1643,-.2119,2.0644;2.7588,-.6272,.5085;2.2694,-.4346,-1.183;2.2007,1.8699,-.4043;1.6635,1.3811,1.203;-.3849,2.1762,.2591;-.0069,1.5662,-1.3521;-.1081,-.872,-1.9994;-1.0932,-1.9496,-.9223;-2.6204,.5209,.0089;-2.8729,1.0439,-.9266;-2.8174,1.1759,.8715;-3.2116,-.4033,.0943; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0144305500 24 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.8283,.0662,-.0119;-.2341,-.7518,1.1921;.7135,-1.1733,.0832;1.9286,-.3097,-.1427;1.5454,1.1622,.1299;.0647,1.3285,-.2777;-.3824,-1.1063,-.9588;-.9208,-1.5494,1.5151;.163,-.211,2.0635;2.7599,-.626,.5086;2.27,-.4348,-1.1829;2.1985,1.8688,-.4051;1.6625,1.3804,1.2027;-.3838,2.1788,.2586;-.0077,1.5669,-1.3522;-.1086,-.8703,-1.9984;-1.0917,-1.949,-.9221;-2.6106,.5184,.0088;-2.8668,1.0418,-.9256;-2.8115,1.1739,.8704;-3.2058,-.4034,.0943; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0144387949 25 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.8369,.069,-.0117;-.2347,-.7505,1.1903;.7147,-1.1756,.0836;1.9289,-.3105,-.1426;1.5437,1.161,.1297;.0626,1.3289,-.2776;-.3825,-1.1041,-.9574;-.9196,-1.5492,1.5145;.1617,-.2102,2.0625;2.7609,-.6247,.5088;2.2707,-.4351,-1.1828;2.1963,1.8676,-.4059;1.6615,1.3796,1.2024;-.3827,2.1814,.2581;-.0085,1.5675,-1.3522;-.1092,-.8686,-1.9975;-1.0902,-1.9482,-.9219;-2.6006,.5158,.0088;-2.8603,1.0397,-.9246;-2.8053,1.1718,.8692;-3.1996,-.4037,.0942; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0144482202 26 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.8451,.0717,-.0115;-.2354,-.7491,1.1885;.7158,-1.1777,.084;1.9292,-.3113,-.1425;1.5419,1.1597,.1296;.0604,1.3294,-.2775;-.3827,-1.1019,-.956;-.9185,-1.549,1.5139;.1604,-.2092,2.0614;2.7619,-.6235,.509;2.2713,-.4355,-1.1827;2.1939,1.8664,-.4067;1.6603,1.3787,1.202;-.3816,2.1841,.2576;-.0095,1.5682,-1.3522;-.1098,-.8668,-1.9964;-1.0888,-1.9475,-.9218;-2.5904,.5131,.0087;-2.8535,1.0374,-.9237;-2.7987,1.1697,.8681;-3.1931,-.4042,.0942; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0144588535 27 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.8531,.0743,-.0113;-.2362,-.7477,1.1867;.7167,-1.1797,.0843;1.9295,-.3122,-.1425;1.5399,1.1584,.1294;.0581,1.3298,-.2774;-.3829,-1.0996,-.9546;-.9175,-1.5488,1.5134;.159,-.2082,2.0603;2.7629,-.6222,.5093;2.272,-.4359,-1.1826;2.1914,1.8652,-.4075;1.6591,1.3779,1.2017;-.3807,2.1867,.2571;-.0106,1.5689,-1.3522;-.1104,-.8648,-1.9954;-1.0875,-1.9467,-.9217;-2.58,.5104,.0087;-2.8462,1.035,-.9229;-2.7918,1.1675,.867;-3.1862,-.4047,.0942; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0144707210 28 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.8607,.0768,-.011;-.2371,-.7463,1.185;.7175,-1.1815,.0847;1.9298,-.3131,-.1424;1.5379,1.157,.1292;.0557,1.3303,-.2773;-.3833,-1.0973,-.9532;-.9166,-1.5485,1.5128;.1576,-.2071,2.0592;2.7639,-.621,.5095;2.2726,-.4364,-1.1824;2.1889,1.864,-.4082;1.6577,1.3769,1.2013;-.3798,2.1894,.2567;-.0118,1.5695,-1.3522;-.111,-.8627,-1.9943;-1.0862,-1.9459,-.9217;-2.5695,.5076,.0087;-2.8386,1.0325,-.9221;-2.7844,1.1653,.866;-3.179,-.4054,.0942; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0144838484 29 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.868,.0793,-.0108;-.2381,-.7448,1.1833;.7181,-1.1831,.085;1.9301,-.3141,-.1423;1.5358,1.1556,.1289;.0532,1.3308,-.2772;-.3837,-1.0949,-.9519;-.9159,-1.5481,1.5124;.156,-.2059,2.0581;2.7648,-.6198,.5098;2.2733,-.437,-1.1823;2.1862,1.8627,-.4089;1.6563,1.3759,1.2009;-.3791,2.192,.2562;-.0132,1.5702,-1.3522;-.1117,-.8605,-1.9931;-1.0851,-1.9449,-.9217;-2.5588,.5048,.0086;-2.8306,1.03,-.9213;-2.7767,1.163,.8649;-3.1715,-.4063,.0942; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0144982612 30 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.8749,.0816,-.0105;-.2391,-.7433,1.1816;.7186,-1.1845,.0853;1.9304,-.3151,-.1422;1.5336,1.1541,.1287;.0506,1.3313,-.2771;-.3842,-1.0925,-.9505;-.9152,-1.5477,1.5119;.1544,-.2046,2.0569;2.7657,-.6186,.5102;2.2739,-.4376,-1.1821;2.1834,1.8614,-.4097;1.6547,1.3748,1.2005;-.3785,2.1946,.2558;-.0148,1.5708,-1.3522;-.1124,-.8581,-1.992;-1.0841,-1.9439,-.9218;-2.548,.5019,.0086;-2.8222,1.0273,-.9206;-2.7686,1.1607,.8639;-3.1636,-.4073,.0943; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0144723119 1 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.5729,-.0198,-.0168;-.2397,-.7827,1.2323;.6527,-1.0802,.0711;1.9283,-.2981,-.143;1.5714,1.1812,.1322;.0912,1.3231,-.279;-.3985,-1.1538,-.9874;-.9528,-1.5578,1.5466;.183,-.2232,2.0745;2.7487,-.6508,.5006;2.2609,-.433,-1.1842;2.234,1.8895,-.3887;1.6781,1.393,1.2082;-.4118,2.137,.263;0,1.5556,-1.3519;-.0997,-.8938,-2.0099;-1.1316,-1.973,-.9445;-2.8219,.5709,.0111;-2.9084,1.0696,-.9569;-2.8519,1.2031,.9014;-3.2563,-.4271,.0964; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0144746586 2 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.563,-.0231,-.0171;-.2402,-.784,1.2336;.651,-1.0767,.0706;1.9289,-.2977,-.1429;1.5725,1.1818,.1323;.0921,1.323,-.279;-.3994,-1.1557,-.9882;-.9538,-1.5586,1.5476;.1834,-.2239,2.0749;2.7492,-.6515,.5001;2.261,-.4327,-1.1843;2.2353,1.8902,-.3884;1.679,1.3937,1.2083;-.4128,2.1356,.2632;.0005,1.5555,-1.3519;-.0998,-.8951,-2.0102;-1.1329,-1.9745,-.945;-2.8313,.5732,.0113;-2.9079,1.0702,-.9581;-2.8517,1.2038,.9025;-3.2567,-.4284,.0964; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0144752210 3 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.5535,-.0261,-.0175;-.2407,-.7853,1.2348;.6497,-1.0735,.0701;1.9297,-.2974,-.1428;1.5738,1.1825,.1324;.0931,1.3229,-.279;-.4002,-1.1575,-.9889;-.9548,-1.5595,1.5484;.1837,-.2248,2.0754;2.75,-.6521,.4996;2.2613,-.4324,-1.1844;2.2367,1.8908,-.3882;1.6801,1.3944,1.2085;-.4137,2.1341,.2634;.0013,1.5553,-1.3519;-.1,-.8966,-2.0106;-1.134,-1.9759,-.9451;-2.8414,.5757,.0114;-2.9078,1.0709,-.9593;-2.8518,1.2046,.9036;-3.2576,-.4294,.0964; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0144739089 4 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.5446,-.0289,-.0179;-.241,-.7866,1.2359;.6488,-1.0706,.0696;1.9307,-.297,-.1427;1.5752,1.1832,.1325;.0943,1.3228,-.279;-.4009,-1.1594,-.9896;-.9556,-1.5605,1.5488;.184,-.2259,2.0759;2.7509,-.6527,.4991;2.2618,-.432,-1.1844;2.2381,1.8915,-.388;1.6813,1.3951,1.2086;-.4145,2.1325,.2638;.0021,1.5553,-1.3519;-.1002,-.8984,-2.011;-1.1351,-1.9773,-.945;-2.852,.5783,.0116;-2.908,1.0717,-.9604;-2.8522,1.2054,.9048;-3.2588,-.4304,.0964; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0144703153 5 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.5362,-.0314,-.0183;-.2411,-.7879,1.2369;.6483,-1.0682,.0692;1.9319,-.2967,-.1426;1.5767,1.1839,.1327;.0955,1.3226,-.2791;-.4014,-1.1612,-.9902;-.9563,-1.5615,1.549;.1843,-.227,2.0765;2.7521,-.6532,.4986;2.2624,-.4316,-1.1845;2.2397,1.8921,-.3879;1.6827,1.3959,1.2088;-.4151,2.1309,.2641;.0032,1.5552,-1.3518;-.1004,-.9004,-2.0114;-1.1359,-1.9788,-.9444;-2.8632,.5811,.0117;-2.9086,1.0726,-.9614;-2.8532,1.2063,.9059;-3.2605,-.4311,.0964; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0144643211 6 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.5286,-.0337,-.0188;-.2411,-.7892,1.2377;.6484,-1.0662,.0688;1.9332,-.2963,-.1425;1.5784,1.1846,.1328;.0969,1.3224,-.2791;-.4018,-1.1631,-.9906;-.9568,-1.5626,1.5488;.1846,-.2283,2.0771;2.7535,-.6536,.4981;2.2632,-.4311,-1.1847;2.2414,1.8927,-.3878;1.6842,1.3967,1.2089;-.4155,2.1294,.2645;.0044,1.5552,-1.3518;-.1006,-.9026,-2.0118;-1.1365,-1.9802,-.9436;-2.8751,.584,.0119;-2.9097,1.0736,-.9624;-2.8547,1.2073,.9069;-3.2625,-.4318,.0964; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0144555814 7 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.5218,-.0357,-.0192;-.2408,-.7904,1.2383;.6488,-1.0647,.0685;1.9348,-.296,-.1424;1.5801,1.1852,.1329;.0985,1.3222,-.2791;-.4018,-1.1648,-.9909;-.9571,-1.5637,1.5483;.1849,-.2297,2.0777;2.7552,-.6539,.4976;2.2643,-.4306,-1.1848;2.2431,1.8933,-.3877;1.6858,1.3975,1.2091;-.4156,2.1279,.2648;.0057,1.5552,-1.3517;-.1007,-.9049,-2.0122;-1.1368,-1.9815,-.9424;-2.8874,.5871,.0121;-2.9113,1.0747,-.9633;-2.8567,1.2083,.9079;-3.265,-.4322,.0964; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0144438226 8 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.5159,-.0374,-.0197;-.2404,-.7916,1.2388;.6497,-1.0635,.0682;1.9365,-.2957,-.1424;1.582,1.1858,.1331;.1001,1.322,-.2791;-.4016,-1.1665,-.991;-.957,-1.5649,1.5476;.1853,-.2312,2.0783;2.757,-.6541,.4972;2.2655,-.4301,-1.1849;2.2449,1.8938,-.3877;1.6876,1.3982,1.2092;-.4154,2.1265,.2651;.0073,1.5552,-1.3517;-.1008,-.9074,-2.0126;-1.1367,-1.9829,-.9411;-2.9001,.5902,.0123;-2.9137,1.0759,-.964;-2.8595,1.2095,.9089;-3.2681,-.4324,.0963; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0144293332 9 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.5106,-.0389,-.0201;-.2397,-.7928,1.239;.6508,-1.0627,.0679;1.9383,-.2954,-.1423;1.5839,1.1862,.1332;.1018,1.3218,-.2791;-.4012,-1.1681,-.9911;-.9567,-1.5661,1.5468;.1858,-.2326,2.0788;2.759,-.6543,.4967;2.267,-.4296,-1.185;2.2467,1.8942,-.3877;1.6894,1.3988,1.2094;-.415,2.1253,.2654;.009,1.5552,-1.3516;-.1007,-.9098,-2.013;-1.1364,-1.9843,-.9396;-2.913,.5934,.0125;-2.9166,1.0773,-.9646;-2.8628,1.2107,.9097;-3.2719,-.4322,.0962; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0144123582 10 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.506,-.0402,-.0205;-.2389,-.7938,1.2392;.6522,-1.0621,.0677;1.9402,-.2952,-.1422;1.5858,1.1866,.1334;.1035,1.3215,-.2791;-.4005,-1.1696,-.9911;-.9561,-1.5674,1.5459;.1863,-.234,2.0793;2.761,-.6544,.4964;2.2686,-.4291,-1.1851;2.2486,1.8946,-.3876;1.6913,1.3993,1.2095;-.4143,2.1242,.2656;.0107,1.5551,-1.3516;-.1005,-.9121,-2.0133;-1.1357,-1.9856,-.9381;-2.9261,.5967,.0127;-2.92,1.0788,-.9651;-2.8667,1.2119,.9106;-3.2764,-.4318,.0961; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0143930196 11 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.502,-.0414,-.0208;-.2378,-.7949,1.2393;.6537,-1.0617,.0675;1.9422,-.295,-.1422;1.5878,1.1869,.1336;.1053,1.3211,-.2792;-.3995,-1.171,-.991;-.9552,-1.5686,1.5451;.187,-.2353,2.0797;2.7632,-.6545,.4961;2.2703,-.4287,-1.1852;2.2504,1.8949,-.3876;1.6932,1.3997,1.2097;-.4134,2.1232,.2657;.0126,1.555,-1.3516;-.1,-.9144,-2.0136;-1.1347,-1.987,-.9366;-2.9394,.6,.0129;-2.9241,1.0804,-.9655;-2.8713,1.2133,.9113;-3.2815,-.4311,.0959; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0143717961 12 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.4984,-.0425,-.0212;-.2367,-.7958,1.2393;.6554,-1.0614,.0673;1.9443,-.2949,-.1422;1.5897,1.1871,.1337;.107,1.3208,-.2792;-.3984,-1.1723,-.991;-.954,-1.5699,1.5442;.1878,-.2365,2.08;2.7653,-.6545,.4958;2.2721,-.4284,-1.1852;2.2522,1.8952,-.3876;1.6952,1.4,1.2098;-.4124,2.1223,.2657;.0146,1.5548,-1.3516;-.0994,-.9166,-2.0138;-1.1334,-1.9883,-.9353;-2.9527,.6034,.013;-2.9286,1.0821,-.9658;-2.8763,1.2147,.912;-3.2869,-.4303,.0958; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0143492250 13 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.4951,-.0435,-.0215;-.2354,-.7968,1.2393;.6571,-1.0612,.0671;1.9463,-.2948,-.1422;1.5917,1.1872,.1338;.1088,1.3204,-.2792;-.3972,-1.1736,-.9909;-.9526,-1.5711,1.5435;.1888,-.2376,2.0803;2.7675,-.6546,.4956;2.274,-.4281,-1.1853;2.254,1.8954,-.3875;1.6971,1.4002,1.21;-.4113,2.1215,.2657;.0165,1.5545,-1.3516;-.0985,-.9185,-2.014;-1.132,-1.9897,-.9341;-2.966,.6067,.0132;-2.9335,1.0839,-.966;-2.8817,1.2161,.9127;-3.2925,-.4293,.0956; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0143256966 14 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.492,-.0444,-.0217;-.234,-.7976,1.2392;.6589,-1.0611,.067;1.9484,-.2948,-.1421;1.5936,1.1873,.134;.1106,1.32,-.2793;-.3958,-1.1748,-.9908;-.9511,-1.5723,1.5428;.1898,-.2387,2.0806;2.7696,-.6547,.4954;2.2759,-.4278,-1.1853;2.2558,1.8956,-.3874;1.699,1.4002,1.2101;-.4101,2.1208,.2656;.0185,1.5542,-1.3517;-.0975,-.9204,-2.0142;-1.1303,-1.991,-.933;-2.9793,.6101,.0134;-2.9387,1.0858,-.9662;-2.8873,1.2176,.9133;-3.2981,-.4283,.0954; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0143013876 15 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.4891,-.0453,-.022;-.2325,-.7985,1.2392;.6607,-1.061,.0668;1.9504,-.2948,-.1421;1.5955,1.1873,.1341;.1123,1.3195,-.2793;-.3943,-1.1759,-.9907;-.9495,-1.5734,1.5423;.191,-.2396,2.0808;2.7717,-.6549,.4953;2.2779,-.4277,-1.1854;2.2576,1.8957,-.3873;1.7008,1.4003,1.2102;-.4088,2.1201,.2655;.0204,1.5538,-1.3517;-.0963,-.9221,-2.0143;-1.1286,-1.9922,-.9321;-2.9926,.6134,.0136;-2.9441,1.0877,-.9663;-2.8931,1.219,.914;-3.3039,-.4273,.0952; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0142761472 16 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.4864,-.0461,-.0222;-.2309,-.7993,1.2392;.6625,-1.061,.0667;1.9524,-.2948,-.1421;1.5974,1.1872,.1342;.1141,1.3191,-.2794;-.3927,-1.177,-.9907;-.9478,-1.5745,1.5418;.1923,-.2405,2.0809;2.7737,-.655,.4952;2.2798,-.4275,-1.1854;2.2593,1.8957,-.3872;1.7026,1.4002,1.2104;-.4075,2.1194,.2654;.0224,1.5534,-1.3518;-.095,-.9237,-2.0145;-1.1268,-1.9934,-.9313;-3.006,.6168,.0138;-2.9497,1.0897,-.9663;-2.8991,1.2204,.9146;-3.3098,-.4261,.0949; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0142497560 17 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.4839,-.0469,-.0224;-.2293,-.8,1.2392;.6644,-1.0611,.0666;1.9545,-.2949,-.1421;1.5993,1.1871,.1344;.1158,1.3186,-.2795;-.391,-1.1781,-.9907;-.9459,-1.5756,1.5414;.1937,-.2414,2.0811;2.7758,-.6551,.4951;2.2818,-.4275,-1.1854;2.2611,1.8958,-.387;1.7044,1.4001,1.2105;-.4062,2.1188,.2652;.0244,1.5529,-1.3519;-.0935,-.9252,-2.0146;-1.1248,-1.9947,-.9306;-3.0193,.6201,.014;-2.9557,1.0917,-.9662;-2.9053,1.2218,.9151;-3.316,-.4247,.0946; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0142222931 18 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.4815,-.0477,-.0226;-.2276,-.8008,1.2392;.6663,-1.0611,.0665;1.9565,-.295,-.1421;1.6011,1.187,.1345;.1176,1.3181,-.2795;-.3892,-1.1791,-.9907;-.944,-1.5766,1.5411;.1952,-.2421,2.0812;2.7779,-.6553,.495;2.2839,-.4274,-1.1854;2.2628,1.8958,-.3869;1.7061,1.4,1.2106;-.4048,2.1181,.265;.0264,1.5524,-1.352;-.092,-.9265,-2.0147;-1.1227,-1.9959,-.9301;-3.0326,.6235,.0142;-2.9618,1.0938,-.9661;-2.9117,1.2233,.9157;-3.3226,-.4232,.0943; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0141937793 19 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.4792,-.0485,-.0227;-.2258,-.8015,1.2391;.6682,-1.0612,.0664;1.9586,-.2951,-.1421;1.603,1.1868,.1346;.1193,1.3176,-.2796;-.3874,-1.1801,-.9907;-.9419,-1.5777,1.5409;.1968,-.2429,2.0812;2.7799,-.6555,.495;2.2859,-.4274,-1.1854;2.2646,1.8958,-.3867;1.7079,1.3998,1.2108;-.4034,2.1176,.2648;.0284,1.5518,-1.3521;-.0903,-.9278,-2.0148;-1.1206,-1.9971,-.9296;-3.0459,.6269,.0144;-2.9682,1.096,-.9659;-2.9184,1.2247,.9162;-3.3296,-.4216,.094; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0141641130 20 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.4771,-.0492,-.0229;-.224,-.8022,1.2391;.6701,-1.0613,.0663;1.9606,-.2952,-.142;1.6048,1.1866,.1347;.1211,1.3171,-.2797;-.3855,-1.181,-.9907;-.9398,-1.5787,1.5408;.1985,-.2436,2.0813;2.7819,-.6557,.4951;2.288,-.4274,-1.1854;2.2663,1.8957,-.3865;1.7096,1.3996,1.2109;-.4019,2.117,.2645;.0304,1.5512,-1.3523;-.0885,-.929,-2.0149;-1.1184,-1.9983,-.9293;-3.0591,.6302,.0146;-2.9749,1.0982,-.9657;-2.9254,1.2262,.9167;-3.337,-.4199,.0937; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0141333382 21 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.4751,-.0499,-.023;-.2222,-.8029,1.2391;.672,-1.0614,.0663;1.9627,-.2954,-.142;1.6067,1.1864,.1348;.1228,1.3166,-.2798;-.3836,-1.182,-.9907;-.9376,-1.5797,1.5407;.2002,-.2442,2.0813;2.7839,-.6559,.4951;2.2901,-.4275,-1.1854;2.268,1.8957,-.3864;1.7114,1.3993,1.211;-.4004,2.1165,.2641;.0324,1.5506,-1.3524;-.0866,-.9301,-2.015;-1.1161,-1.9995,-.929;-3.0723,.6336,.0148;-2.9821,1.1006,-.9654;-2.9328,1.2278,.9172;-3.3445,-.4181,.0933; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0141013699 22 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.4731,-.0506,-.0231;-.2203,-.8036,1.2391;.674,-1.0616,.0662;1.9647,-.2955,-.142;1.6085,1.1862,.1349;.1246,1.316,-.28;-.3816,-1.1829,-.9907;-.9353,-1.5807,1.5406;.202,-.2448,2.0813;2.7859,-.6561,.4952;2.2923,-.4276,-1.1853;2.2698,1.8956,-.3862;1.7131,1.3991,1.2111;-.3988,2.116,.2638;.0344,1.5499,-1.3526;-.0847,-.9312,-2.0151;-1.1137,-2.0007,-.9289;-3.0854,.6369,.015;-2.9898,1.1031,-.9651;-2.9407,1.2294,.9177;-3.3523,-.4162,.0929; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0140681339 23 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.4712,-.0513,-.0233;-.2183,-.8042,1.2391;.6759,-1.0617,.0661;1.9668,-.2957,-.1419;1.6104,1.1859,.135;.1263,1.3154,-.2801;-.3796,-1.1837,-.9907;-.933,-1.5817,1.5406;.2039,-.2454,2.0813;2.7879,-.6563,.4953;2.2944,-.4277,-1.1853;2.2715,1.8955,-.3861;1.7148,1.3988,1.2112;-.3973,2.1155,.2634;.0365,1.5492,-1.3528;-.0827,-.9321,-2.0152;-1.1113,-2.0019,-.9288;-3.0984,.6402,.0152;-2.998,1.1058,-.9647;-2.9491,1.2311,.9182;-3.3604,-.4142,.0925; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0140337513 24 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.4694,-.0519,-.0234;-.2163,-.8049,1.2391;.6779,-1.0619,.066;1.9689,-.2959,-.1419;1.6122,1.1857,.1351;.1281,1.3149,-.2802;-.3775,-1.1846,-.9908;-.9307,-1.5826,1.5407;.2058,-.2459,2.0813;2.7899,-.6565,.4954;2.2966,-.4278,-1.1852;2.2732,1.8954,-.3859;1.7165,1.3985,1.2113;-.3957,2.115,.2629;.0385,1.5485,-1.353;-.0806,-.9331,-2.0152;-1.1088,-2.0031,-.9287;-3.1114,.6435,.0154;-3.0067,1.1086,-.9643;-2.958,1.2329,.9187;-3.3688,-.412,.092; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0139984825 25 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.4675,-.0526,-.0235;-.2143,-.8055,1.2391;.6798,-1.0621,.066;1.9709,-.2961,-.1418;1.614,1.1854,.1352;.1298,1.3143,-.2804;-.3754,-1.1854,-.9909;-.9283,-1.5835,1.5408;.2077,-.2465,2.0812;2.7918,-.6567,.4956;2.2987,-.428,-1.1851;2.2749,1.8953,-.3857;1.7182,1.3982,1.2114;-.3942,2.1145,.2625;.0405,1.5477,-1.3532;-.0785,-.9339,-2.0153;-1.1064,-2.0042,-.9287;-3.1243,.6468,.0156;-3.0158,1.1116,-.9639;-2.9672,1.2347,.9193;-3.3775,-.4099,.0915; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0139626563 26 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.4656,-.0533,-.0236;-.2124,-.8062,1.2391;.6818,-1.0623,.0659;1.9729,-.2963,-.1418;1.6158,1.1851,.1352;.1315,1.3137,-.2805;-.3733,-1.1863,-.9909;-.926,-1.5844,1.5409;.2096,-.247,2.0812;2.7938,-.6569,.4957;2.3009,-.4281,-1.185;2.2766,1.8951,-.3856;1.7198,1.3979,1.2115;-.3926,2.114,.2621;.0425,1.547,-1.3534;-.0764,-.9348,-2.0153;-1.104,-2.0053,-.9287;-3.1372,.6501,.0158;-3.0252,1.1147,-.9634;-2.9766,1.2366,.9199;-3.3864,-.4076,.091; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0139265246 27 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.4636,-.054,-.0237;-.2104,-.8068,1.2391;.6838,-1.0625,.0658;1.9749,-.2965,-.1417;1.6176,1.1848,.1353;.1332,1.3132,-.2807;-.3713,-1.1871,-.991;-.9237,-1.5853,1.5409;.2116,-.2475,2.0812;2.7957,-.6571,.4959;2.303,-.4283,-1.1849;2.2783,1.895,-.3855;1.7215,1.3977,1.2116;-.3911,2.1135,.2617;.0444,1.5462,-1.3536;-.0743,-.9356,-2.0154;-1.1016,-2.0064,-.9288;-3.15,.6534,.016;-3.0347,1.1178,-.963;-2.9862,1.2385,.9204;-3.3953,-.4054,.0904; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0138899765 28 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.4616,-.0547,-.0238;-.2084,-.8074,1.2392;.6858,-1.0628,.0658;1.9769,-.2967,-.1417;1.6193,1.1846,.1354;.135,1.3126,-.2808;-.3692,-1.1879,-.991;-.9214,-1.5862,1.541;.2135,-.2481,2.0811;2.7977,-.6573,.496;2.3052,-.4284,-1.1848;2.28,1.8948,-.3853;1.7231,1.3974,1.2117;-.3896,2.113,.2613;.0464,1.5455,-1.3538;-.0722,-.9364,-2.0155;-1.0992,-2.0074,-.9288;-3.1628,.6567,.0162;-3.0442,1.121,-.9624;-2.9956,1.2404,.921;-3.4045,-.4029,.0899; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0138526576 29 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.4597,-.0554,-.0238;-.2064,-.8081,1.2392;.6878,-1.0631,.0658;1.979,-.297,-.1416;1.6211,1.1843,.1354;.1367,1.312,-.281;-.3671,-1.1887,-.9911;-.9191,-1.587,1.5411;.2155,-.2486,2.0811;2.7996,-.6574,.4962;2.3074,-.4286,-1.1847;2.2817,1.8947,-.3852;1.7247,1.3971,1.2117;-.388,2.1125,.2609;.0484,1.5447,-1.354;-.07,-.9373,-2.0155;-1.0967,-2.0085,-.9288;-3.1756,.66,.0164;-3.0542,1.1242,-.9619;-3.006,1.2422,.9215;-3.4133,-.4008,.0892; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0138144476 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= 185 185 185 185 185 MxSgAt= 21 MxSgA2= 21. 30 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.458,-.0561,-.0239;-.2043,-.8087,1.2392;.6898,-1.0634,.0657;1.981,-.2972,-.1415;1.6229,1.184,.1355;.1384,1.3114,-.2811;-.3649,-1.1895,-.9912;-.9167,-1.5879,1.5412;.2175,-.2491,2.081;2.8016,-.6576,.4964;2.3096,-.4288,-1.1846;2.2833,1.8945,-.3851;1.7264,1.3969,1.2118;-.3865,2.112,.2605;.0503,1.5439,-1.3542;-.0678,-.938,-2.0156;-1.0942,-2.0096,-.9289;-3.1883,.6632,.0166;-3.0637,1.128,-.9612;-3.0147,1.2443,.9223;-3.4247,-.3973,.0887; 1 open 1 0 1 -312.123829103994 -312.155140484216 -0.031311380222 -312.184202746596 -0.029062262380 -312.191719373249 -0.007516626653 -312.192696777526 -0.000977404277 -312.193333973532 -0.000637196006 -312.193415551357 -0.000081577825 -312.193430890610 -0.000015339253 -312.193435633358 -0.000004742748 -312.193437787070 -0.000002153712 -312.193438445187 -0.000000658117 -312.193409927240 0.000028517947 -312.193410063877 -0.000000136638 -312.193410072193 -0.000000008315 -312.193410077014 -0.000000004821 -312.193410078914 -0.000000001900 -312.193410079934 -0.000000001020 -312.193410080469 -0.000000000535 -312.193410080569 -0.000000000100 -312.193410080579 -0.000000000010 -312.193410080588 -0.000000000008 -312.193410081 21 0.7804 3.082874911330e+02 -1.490694649059e+03 4.850128715422e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7804 Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111 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. 6217 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=504445321. 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= 15753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 2147483648 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 60 vectors produced by pass 0 Test12= 1.35D-14 1.52D-09 XBig12= 2.03D-01 2.16D-01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.35D-14 1.52D-09 XBig12= 1.89D-02 3.43D-02. 60 vectors produced by pass 2 Test12= 1.35D-14 1.52D-09 XBig12= 8.37D-04 9.20D-03. 60 vectors produced by pass 3 Test12= 1.35D-14 1.52D-09 XBig12= 1.62D-05 7.37D-04. 60 vectors produced by pass 4 Test12= 1.35D-14 1.52D-09 XBig12= 1.53D-07 6.44D-05. 60 vectors produced by pass 5 Test12= 1.35D-14 1.52D-09 XBig12= 1.43D-09 3.91D-06. 60 vectors produced by pass 6 Test12= 1.35D-14 1.52D-09 XBig12= 1.26D-11 3.97D-07. 28 vectors produced by pass 7 Test12= 1.35D-14 1.52D-09 XBig12= 1.00D-13 2.64D-08. 2 vectors produced by pass 8 Test12= 1.35D-14 1.52D-09 XBig12= 7.49D-16 2.25D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 450 with 66 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 108.461 -11.797 92.301 0.868 0.020 87.128 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C H H H H H H H H H H C H H H 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 13 1 1 1 0.03437 0.00001 0.07020 -0.01136 0.00954 0.00798 0.00280 0.00195 -0.00029 0.00422 0.00036 -0.00019 -0.00010 -0.00129 -0.00032 -0.00034 0.00214 0.29852 -0.01008 -0.01007 -0.01048 38.63496 0.00810 78.91509 -12.76802 10.72126 8.96629 3.14612 8.71055 -1.31164 18.88268 1.60479 -0.84491 -0.45993 -5.74944 -1.43549 -1.53750 9.56457 335.59287 -45.06595 -45.02946 -46.85497 13.78591 0.00289 28.15887 -4.55595 3.82561 3.19940 1.12262 3.10814 -0.46802 6.73781 0.57263 -0.30148 -0.16412 -2.05154 -0.51222 -0.54862 3.41288 119.74788 -16.08065 -16.06763 -16.71902 12.88724 0.00270 26.32324 -4.25895 3.57623 2.99083 1.04943 2.90553 -0.43752 6.29858 0.53530 -0.28183 -0.15342 -1.91781 -0.47883 -0.51286 3.19040 111.94173 -15.03238 -15.02021 -15.62913 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 -0.117240 0.008606 -0.081874 0.003629 -0.011828 0.009047 0.005038 0.003473 -0.000265 0.005334 0.002884 0.000548 -0.000008 0.004538 0.002811 -0.000988 0.003789 0.818425 -0.007821 -0.008203 0.009484 0.056848 0.002979 0.257424 0.000046 0.020691 -0.002009 0.016046 -0.002376 -0.003296 -0.002228 -0.001846 0.001364 0.000868 0.001074 -0.001150 -0.004419 0.001068 -0.371372 -0.031055 -0.015475 0.048638 0.060392 -0.011585 -0.175550 -0.003674 -0.008863 -0.007038 -0.021084 -0.001097 0.003561 -0.003106 -0.001038 -0.001912 -0.000861 -0.005612 -0.001661 0.005407 -0.004857 -0.447053 0.038876 0.023678 -0.058122 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 0.064637 -0.030812 -0.210533 0.001868 -0.005150 0.003965 -0.039852 -0.001830 -0.001584 0.002549 0.001977 0.001819 0.001388 0.005560 0.001815 -0.002848 -0.000795 -0.307226 -0.015351 -0.012631 0.030691 0.002271 0.015219 0.028608 -0.000143 -0.005322 -0.003602 -0.009887 -0.000570 0.003509 0.001368 -0.003765 -0.000947 0.001052 0.000973 -0.002773 -0.002682 0.000063 -0.015643 0.005517 -0.001137 -0.004236 -0.002703 -0.013794 -0.060446 -0.000735 0.006303 -0.002903 0.013423 -0.004677 0.002382 0.000329 -0.002260 -0.000572 0.001743 0.000999 -0.001982 0.000565 0.004216 0.003672 -0.049413 0.058177 -0.008683 0.9493 -0.3141 -0.0151 0.0465 0.0926 0.9946 0.311 0.9449 -0.1025 -0.1387 0.0602 0.0784 -18.607 8.084 10.522 -6.639 2.885 3.755 -6.207 2.697 3.51 1 C 13 0.6768 0.7361 -0.0108 -0.2472 0.241 0.9385 0.6934 -0.6325 0.3451 -0.0251 -0.0191 0.0443 -3.375 -2.568 5.943 -1.204 -0.916 2.12 -1.126 -0.857 1.982 2 C 13 0.1441 0.2014 0.9688 0.8921 0.3973 -0.2153 -0.4283 0.8953 -0.1225 -0.1839 -0.1825 0.3664 -24.673 -24.495 49.168 -8.804 -8.741 17.544 -8.23 -8.171 16.401 3 C 13 -0.0317 0.2013 0.979 -0.3996 0.8953 -0.197 0.9161 0.3975 -0.0521 -0.0038 -6.0E-4 0.0044 -0.513 -0.084 0.597 -0.183 -0.03 0.213 -0.171 -0.028 0.199 4 C 13 0.8005 0.0094 0.5993 -0.5732 -0.2799 0.7701 -0.175 0.96 0.2187 -0.0159 -0.0072 0.0231 -2.13 -0.965 3.095 -0.76 -0.344 1.104 -0.71 -0.322 1.032 5 C 13 0.113 0.345 0.9318 -0.3803 0.8814 -0.2803 0.9179 0.3227 -0.2308 -0.0085 -0.0028 0.0113 -1.147 -0.375 1.523 -0.409 -0.134 0.543 -0.383 -0.125 0.508 6 C 13 0.6987 0.6742 -0.2395 0.3218 0.0029 0.9468 -0.639 0.7386 0.215 -0.03 -0.0244 0.0544 -4.029 -3.275 7.304 -1.438 -1.169 2.606 -1.344 -1.092 2.436 7 C 13 0.1699 0.7513 0.6377 -0.5106 -0.4864 0.7091 0.8429 -0.446 0.301 -0.0068 0.0025 0.0042 -3.606 1.345 2.261 -1.287 0.48 0.807 -1.203 0.449 0.754 8 H 1 0.496 0.7736 -0.3944 0.7336 -0.6163 -0.2863 0.4646 0.1473 0.8732 -0.0055 -3.0E-4 0.0058 -2.948 -0.162 3.11 -1.052 -0.058 1.11 -0.983 -0.054 1.038 9 H 1 -0.2089 0.1964 0.958 -0.2467 0.9373 -0.246 0.9463 0.2878 0.1474 -0.0033 -0.003 0.0063 -1.78 -1.593 3.373 -0.635 -0.568 1.204 -0.594 -0.531 1.125 10 H 1 0.257 0.5798 0.7732 -0.5604 0.7412 -0.3696 0.7874 0.3383 -0.5153 -0.004 -0.0022 0.0062 -2.126 -1.181 3.307 -0.759 -0.422 1.18 -0.709 -0.394 1.103 11 H 1 0.3331 -0.0187 0.9427 0.7042 -0.6599 -0.2619 0.627 0.7511 -0.2067 -0.0022 -8.0E-4 0.003 -1.193 -0.429 1.622 -0.426 -0.153 0.579 -0.398 -0.143 0.541 12 H 1 -0.1356 -0.4701 0.8721 0.8525 -0.5038 -0.1391 0.5048 0.7247 0.4691 -0.002 -0.001 0.003 -1.048 -0.533 1.581 -0.374 -0.19 0.564 -0.349 -0.178 0.527 13 H 1 -0.0276 -0.1224 0.9921 -0.5985 0.797 0.0817 0.8007 0.5915 0.0953 -0.0058 -0.003 0.0088 -3.075 -1.6 4.675 -1.097 -0.571 1.668 -1.026 -0.534 1.559 14 H 1 0.214 0.5136 0.8309 -0.5376 0.7721 -0.3389 0.8156 0.3742 -0.4414 -0.0036 -0.0015 0.0051 -1.921 -0.824 2.745 -0.686 -0.294 0.979 -0.641 -0.275 0.916 15 H 1 0.5168 0.8525 0.0786 0.7684 -0.5024 0.3963 -0.3774 0.1444 0.9147 -0.0061 -5.0E-4 0.0066 -3.251 -0.272 3.523 -1.16 -0.097 1.257 -1.085 -0.091 1.175 16 H 1 -0.039 -0.463 0.8855 0.5585 0.7248 0.4035 0.8286 -0.5103 -0.2303 -0.0071 0.0028 0.0043 -3.769 1.495 2.274 -1.345 0.534 0.811 -1.257 0.499 0.758 17 H 1 0.0353 0.0949 0.9949 0.2337 0.9671 -0.1006 0.9717 -0.2361 -0.012 -0.4473 -0.446 0.8933 -60.018 -59.85 119.868 -21.416 -21.356 42.772 -20.02 -19.964 39.984 18 C 13 0.2162 0.8766 0.43 0.963 -0.1188 -0.2421 0.1611 -0.4664 0.8698 -0.0591 -0.0073 0.0664 -31.523 -3.902 35.426 -11.248 -1.392 12.641 -10.515 -1.302 11.817 19 H 1 0.1871 0.8049 -0.5631 0.976 -0.0873 0.1996 -0.1116 0.5869 0.8019 -0.0591 -0.0073 0.0664 -31.538 -3.898 35.436 -11.254 -1.391 12.644 -10.52 -1.3 11.82 20 H 1 3.60030333e-01 2.68283206e-01 -5.87585436e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 6 1 1 1 0.000010165 -0.000005484 -0.000000674 -0.000001605 -0.000001504 0.000004466 -0.000004610 0.000005460 -0.000000036 0.000002209 -0.000001003 0.000000692 0.000002519 0.000003042 0.000000614 -0.000001410 0.000001941 -0.000000546 -0.000001363 -0.000002985 -0.000002687 0.000002409 0.000002819 -0.000000735 -0.000002116 -0.000001866 -0.000002502 -0.000001719 0.000001186 -0.000000524 -0.000000212 0.000000570 0.000002925 -0.000001657 -0.000001116 0.000000894 -0.000000076 0.000000785 -0.000003324 0.000000188 -0.000001582 -0.000001274 0.000000204 -0.000000604 0.000002195 -0.000000225 -0.000001130 0.000003045 0.000002689 0.000002088 -0.000000031 -0.000009763 0.000001953 -0.000000038 0.000000966 -0.000002880 0.000003073 0.000000438 -0.000003223 -0.000004499 0.000002967 0.000003533 -0.000001033 0.000010165 0.000002865 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) open 1 0 1 -312.193255489273 -312.193441864480 -0.000186375207 -312.193481330480 -0.000039466001 -312.193498750390 -0.000017419909 -312.193513587547 -0.000014837157 -312.193517268608 -0.000003681061 -312.193518024385 -0.000000755777 -312.193483230177 0.000034794208 -312.193483381078 -0.000000150901 -312.193483387483 -0.000000006404 -312.193483390284 -0.000000002801 -312.193483390764 -0.000000000480 -312.193483390874 -0.000000000110 -312.193483390900 -0.000000000026 -312.193483390910 -0.000000000009 -312.193483390920 -0.000000000010 -312.193483390916 0.000000000004 -312.193483391 17 0.7855 3.082760019001e+02 -1.490690167615e+03 4.850188233718e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7855 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.193484904892 -312.193683742250 -0.000198837358 -312.193728711759 -0.000044969508 -312.193748943863 -0.000020232104 -312.193767343222 -0.000018399359 -312.193771698473 -0.000004355251 -312.193772481835 -0.000000783362 -312.193731628761 0.000040853074 -312.193731785464 -0.000000156703 -312.193731792427 -0.000000006963 -312.193731794994 -0.000000002567 -312.193731795469 -0.000000000475 -312.193731795571 -0.000000000102 -312.193731795597 -0.000000000026 -312.193731795606 -0.000000000009 -312.193731795617 -0.000000000011 -312.193731795611 0.000000000006 -312.193731796 17 0.7910 3.082629918468e+02 -1.490644866337e+03 4.850055176915e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7910 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.193934224230 -312.194141750540 -0.000207526310 -312.194191672471 -0.000049921931 -312.194214393908 -0.000022721437 -312.194236213541 -0.000021819632 -312.194241096761 -0.000004883220 -312.194241870877 -0.000000774117 -312.194196650738 0.000045220140 -312.194196790497 -0.000000139759 -312.194196796037 -0.000000005540 -312.194196798973 -0.000000002936 -312.194196799372 -0.000000000399 -312.194196799464 -0.000000000092 -312.194196799482 -0.000000000018 -312.194196799476 0.000000000007 -312.194196799 15 0.7964 3.082484191755e+02 -1.490570598604e+03 4.849789947770e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7964 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.194639243765 -312.194851574720 -0.000212330954 -312.194905341674 -0.000053766954 -312.194929716435 -0.000024374761 -312.194954179012 -0.000024462577 -312.194959343949 -0.000005164938 -312.194960083067 -0.000000739117 -312.194914289386 0.000045793681 -312.194914416697 -0.000000127312 -312.194914420957 -0.000000004260 -312.194914426142 -0.000000005185 -312.194914426683 -0.000000000541 -312.194914426864 -0.000000000181 -312.194914426918 -0.000000000054 -312.194914426931 -0.000000000013 -312.194914426931 -0.000000000000 -312.194914426940 -0.000000000009 -312.194914426931 0.000000000009 -312.194914427 18 0.8009 3.082326551319e+02 -1.490485467578e+03 4.849481815170e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.8009 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.195623318702 -312.195838561327 -0.000215242625 -312.195895204770 -0.000056643442 -312.195920541561 -0.000025336792 -312.195946831203 -0.000026289642 -312.195952119912 -0.000005288709 -312.195952832085 -0.000000712174 -312.195910414485 0.000042417601 -312.195910561903 -0.000000147418 -312.195910568530 -0.000000006627 -312.195910576590 -0.000000008060 -312.195910577683 -0.000000001092 -312.195910578069 -0.000000000386 -312.195910578149 -0.000000000080 -312.195910578161 -0.000000000012 -312.195910578171 -0.000000000010 -312.195910578162 0.000000000009 -312.195910578 17 0.8039 3.082159207355e+02 -1.490395284472e+03 4.849160116155e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.8039 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.196901860277 -312.197117962339 -0.000216102062 -312.197176373384 -0.000058411045 -312.197201978780 -0.000025605396 -312.197229212993 -0.000027234213 -312.197234506894 -0.000005293901 -312.197235208389 -0.000000701495 -312.197199026499 0.000036181890 -312.197199185814 -0.000000159315 -312.197199193151 -0.000000007337 -312.197199201569 -0.000000008419 -312.197199202700 -0.000000001130 -312.197199203113 -0.000000000413 -312.197199203209 -0.000000000096 -312.197199203223 -0.000000000013 -312.197199203219 0.000000000004 -312.197199203228 -0.000000000009 -312.197199203 17 0.8051 3.081984124365e+02 -1.490304247986e+03 4.848846061604e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.8051 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.198481067215 -312.198695487325 -0.000214420110 -312.198754226223 -0.000058738898 -312.198779325956 -0.000025099733 -312.198806463529 -0.000027137573 -312.198811629740 -0.000005166211 -312.198812328947 -0.000000699207 -312.198783205198 0.000029123749 -312.198783349356 -0.000000144158 -312.198783354074 -0.000000004717 -312.198783360288 -0.000000006215 -312.198783360751 -0.000000000463 -312.198783360920 -0.000000000169 -312.198783360968 -0.000000000048 -312.198783360986 -0.000000000018 -312.198783360989 -0.000000000003 -312.198783360987 0.000000000001 -312.198783361 17 0.8042 3.081803675085e+02 -1.490216370070e+03 4.848558795520e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.8042 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.200353886196 -312.200564022308 -0.000210136112 -312.200621498452 -0.000057476144 -312.200645304822 -0.000023806370 -312.200671314507 -0.000026009685 -312.200676296164 -0.000004981658 -312.200677039420 -0.000000743256 -312.200655808512 0.000021230908 -312.200655941418 -0.000000132905 -312.200655945603 -0.000000004185 -312.200655950011 -0.000000004408 -312.200655950287 -0.000000000276 -312.200655950376 -0.000000000089 -312.200655950390 -0.000000000014 -312.200655950392 -0.000000000002 -312.200655950 15 0.8014 3.081620816532e+02 -1.490135194258e+03 4.848314009075e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.8014 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.202502808738 -312.202706645929 -0.000203837191 -312.202761531350 -0.000054885421 -312.202783451328 -0.000021919978 -312.202807517286 -0.000024065958 -312.202812252478 -0.000004735192 -312.202813053976 -0.000000801498 -312.202799416694 0.000013637282 -312.202799550636 -0.000000133943 -312.202799555747 -0.000000005110 -312.202799559203 -0.000000003457 -312.202799559592 -0.000000000389 -312.202799559719 -0.000000000127 -312.202799559758 -0.000000000038 -312.202799559758 -0.000000000001 -312.202799559764 -0.000000000006 -312.202799560 16 0.7971 3.081439019174e+02 -1.490063950167e+03 4.848124982519e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7971 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.204901722631 -312.205097962660 -0.000196240029 -312.205149321196 -0.000051358536 -312.205168998397 -0.000019677201 -312.205190588046 -0.000021589648 -312.205194981550 -0.000004393504 -312.205195812257 -0.000000830707 -312.205187313403 0.000008498854 -312.205187454331 -0.000000140928 -312.205187460160 -0.000000005829 -312.205187463018 -0.000000002857 -312.205187463520 -0.000000000502 -312.205187463718 -0.000000000199 -312.205187463836 -0.000000000118 -312.205187463861 -0.000000000025 -312.205187463874 -0.000000000013 -312.205187463871 0.000000000003 -312.205187464 17 0.7920 3.081261536742e+02 -1.490005627419e+03 4.848003710271e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7920 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.207517008207 -312.207704631779 -0.000187623572 -312.207751791283 -0.000047159504 -312.207769030671 -0.000017239388 -312.207787766166 -0.000018735495 -312.207791679207 -0.000003913041 -312.207792455491 -0.000000776284 -312.207786559460 0.000005896031 -312.207786710595 -0.000000151134 -312.207786718338 -0.000000007744 -312.207786721269 -0.000000002931 -312.207786722347 -0.000000001078 -312.207786722846 -0.000000000499 -312.207786723145 -0.000000000299 -312.207786723237 -0.000000000092 -312.207786723242 -0.000000000005 -312.207786723241 0.000000000001 -312.207786723 17 0.7865 3.081090874684e+02 -1.489962827799e+03 4.847960201235e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7865 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.210310504544 -312.210488704276 -0.000178199732 -312.210531128046 -0.000042423769 -312.210545843776 -0.000014715730 -312.210561500072 -0.000015656296 -312.210564838154 -0.000003338082 -312.210565514817 -0.000000676663 -312.210561550241 0.000003964576 -312.210561698043 -0.000000147802 -312.210561704978 -0.000000006935 -312.210561707577 -0.000000002600 -312.210561708367 -0.000000000790 -312.210561708706 -0.000000000339 -312.210561708904 -0.000000000198 -312.210561708974 -0.000000000070 -312.210561708989 -0.000000000016 -312.210561708984 0.000000000005 -312.210561709 17 0.7811 3.080928801968e+02 -1.489937831710e+03 4.848003135120e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7811 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.213244238749 -312.213412449979 -0.000168211230 -312.213449879939 -0.000037429960 -312.213462136326 -0.000012256387 -312.213474755252 -0.000012618926 -312.213477499632 -0.000002744380 -312.213478040143 -0.000000540511 -312.213476291954 0.000001748188 -312.213476431386 -0.000000139431 -312.213476436648 -0.000000005263 -312.213476439232 -0.000000002584 -312.213476439536 -0.000000000304 -312.213476439614 -0.000000000079 -312.213476439633 -0.000000000018 -312.213476439638 -0.000000000005 -312.213476439636 0.000000000001 -312.213476440 16 0.7762 3.080776534831e+02 -1.489932713275e+03 4.848140546248e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7762 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.216280981569 -312.216439246553 -0.000158264984 -312.216471863176 -0.000032616623 -312.216481925555 -0.000010062379 -312.216491860259 -0.000009934704 -312.216494067378 -0.000002207118 -312.216494488606 -0.000000421229 -312.216496048954 -0.000001560347 -312.216496188528 -0.000000139574 -312.216496194311 -0.000000005783 -312.216496197747 -0.000000003436 -312.216496198276 -0.000000000530 -312.216496198445 -0.000000000168 -312.216496198507 -0.000000000062 -312.216496198524 -0.000000000018 -312.216496198529 -0.000000000005 -312.216496198528 0.000000000000 -312.216496199 17 0.7718 3.080634811742e+02 -1.489949346653e+03 4.848379816237e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7718 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.219388522738 -312.219537447825 -0.000148925087 -312.219565754978 -0.000028307154 -312.219573982878 -0.000008227900 -312.219581689314 -0.000007706436 -312.219583429594 -0.000001740280 -312.219588839300 -0.000005409705 -312.219589010956 -0.000000171656 -312.219589029806 -0.000000018850 -312.219589035274 -0.000000005468 -312.219589039454 -0.000000004180 -312.219589040628 -0.000000001174 -312.219589040908 -0.000000000280 -312.219589040994 -0.000000000086 -312.219589041006 -0.000000000011 -312.219589041005 0.000000000001 -312.219589041 16 0.7682 3.080503879542e+02 -1.489989383225e+03 4.848727767405e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7682 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.222538871311 -312.222679182442 -0.000140311130 -312.222703795787 -0.000024613345 -312.222710542248 -0.000006746462 -312.222716503608 -0.000005961359 -312.222717859826 -0.000001356218 -312.222726547501 -0.000008687675 -312.222726713026 -0.000000165525 -312.222726727437 -0.000000014411 -312.222726731392 -0.000000003955 -312.222726734131 -0.000000002739 -312.222726734986 -0.000000000855 -312.222726735183 -0.000000000197 -312.222726735233 -0.000000000051 -312.222726735245 -0.000000000012 -312.222726735250 -0.000000000005 -312.222726735 16 0.7652 3.080383788136e+02 -1.490054318266e+03 4.849190802325e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7652 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.225708653782 -312.225841012093 -0.000132358311 -312.225862420309 -0.000021408216 -312.225867957536 -0.000005537227 -312.225872523309 -0.000004565772 -312.225873560052 -0.000001036744 -312.225884747927 -0.000011187875 -312.225884909923 -0.000000161996 -312.225884920676 -0.000000010754 -312.225884923499 -0.000000002823 -312.225884925067 -0.000000001567 -312.225884925572 -0.000000000506 -312.225884925698 -0.000000000126 -312.225884925729 -0.000000000031 -312.225884925730 -0.000000000001 -312.225884925733 -0.000000000003 -312.225884926 16 0.7627 3.080274569611e+02 -1.490145634614e+03 4.849775606600e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7627 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.228876796111 -312.229001742749 -0.000124946638 -312.229020325765 -0.000018583016 -312.229024858487 -0.000004532722 -312.229028305405 -0.000003446918 -312.229029065794 -0.000000760390 -312.229042729325 -0.000013663531 -312.229042891005 -0.000000161680 -312.229042899852 -0.000000008847 -312.229042902043 -0.000000002191 -312.229042903041 -0.000000000998 -312.229042903362 -0.000000000321 -312.229042903437 -0.000000000075 -312.229042903457 -0.000000000020 -312.229042903460 -0.000000000003 -312.229042903 15 0.7608 3.080176359384e+02 -1.490264765509e+03 4.850488775705e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7608 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.232025620511 -312.232143637667 -0.000118017156 -312.232159782674 -0.000016145007 -312.232163508105 -0.000003725431 -312.232166089518 -0.000002581413 -312.232166633566 -0.000000544047 -312.232183088408 -0.000016454842 -312.232183250295 -0.000000161887 -312.232183258180 -0.000000007885 -312.232183259973 -0.000000001793 -312.232183260715 -0.000000000742 -312.232183260952 -0.000000000236 -312.232183261007 -0.000000000055 -312.232183261020 -0.000000000014 -312.232183261017 0.000000000003 -312.232183261 15 0.7593 3.080089377804e+02 -1.490413029045e+03 4.851336506115e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7593 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.235141422059 -312.235253072392 -0.000111650334 -312.235267132598 -0.000014060205 -312.235270222033 -0.000003089435 -312.235272156240 -0.000001934207 -312.235272534996 -0.000000378755 -312.235291298244 -0.000018763249 -312.235291461491 -0.000000163247 -312.235291468843 -0.000000007352 -312.235291470351 -0.000000001508 -312.235291470951 -0.000000000600 -312.235291471134 -0.000000000182 -312.235291471174 -0.000000000040 -312.235291471181 -0.000000000007 -312.235291471182 -0.000000000001 -312.235291471 15 0.7581 3.080013924256e+02 -1.490591566724e+03 4.852324130794e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7581 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.238212250216 -312.238318071689 -0.000105821473 -312.238330382352 -0.000012310662 -312.238332987743 -0.000002605392 -312.238334452413 -0.000001464670 -312.238355135318 -0.000020682904 -312.238355335389 -0.000000200071 -312.238355358224 -0.000000022835 -312.238355376912 -0.000000018688 -312.238355382690 -0.000000005778 -312.238355384512 -0.000000001823 -312.238355384806 -0.000000000293 -312.238355384814 -0.000000000008 -312.238355384810 0.000000000005 -312.238355385 14 0.7572 3.079950333019e+02 -1.490801390171e+03 4.853456466403e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7572 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.241227977373 -312.241328419617 -0.000100442244 -312.241339232037 -0.000010812420 -312.241341493566 -0.000002261530 -312.241342610461 -0.000001116895 -312.241364449830 -0.000021839369 -312.241364646768 -0.000000196938 -312.241364664396 -0.000000017628 -312.241364680510 -0.000000016114 -312.241364684439 -0.000000003929 -312.241364685660 -0.000000001221 -312.241364685887 -0.000000000226 -312.241364685901 -0.000000000015 -312.241364685910 -0.000000000009 -312.241364686 14 0.7565 3.079898979928e+02 -1.491043420339e+03 4.854737921100e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7565 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.244179620928 -312.244275115616 -0.000095494688 -312.244284671028 -0.000009555412 -312.244286671270 -0.000002000242 -312.244287533832 -0.000000862562 -312.244310149432 -0.000022615599 -312.244310344609 -0.000000195178 -312.244310358147 -0.000000013538 -312.244310371869 -0.000000013722 -312.244310374443 -0.000000002575 -312.244310375250 -0.000000000807 -312.244310375416 -0.000000000166 -312.244310375426 -0.000000000009 -312.244310375432 -0.000000000006 -312.244310375 14 0.7559 3.079860293864e+02 -1.491318554883e+03 4.856172792008e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7559 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.247059361961 -312.247150310341 -0.000090948380 -312.247158778076 -0.000008467735 -312.247160578572 -0.000001800496 -312.247161244070 -0.000000665498 -312.247184151837 -0.000022907767 -312.247184344534 -0.000000192697 -312.247184355082 -0.000000010548 -312.247184366362 -0.000000011280 -312.247184368025 -0.000000001663 -312.247184368543 -0.000000000518 -312.247184368671 -0.000000000128 -312.247184368676 -0.000000000005 -312.247184368678 -0.000000000001 -312.247184369 14 0.7555 3.079834751556e+02 -1.491627702391e+03 4.857765445671e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7555 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.249859793466 -312.249946471309 -0.000086677843 -312.249954006257 -0.000007534948 -312.249955677144 -0.000001670887 -312.249956200442 -0.000000523298 -312.249979020022 -0.000022819580 -312.249979208417 -0.000000188396 -312.249979216961 -0.000000008544 -312.249979225571 -0.000000008610 -312.249979226668 -0.000000001097 -312.249979227001 -0.000000000333 -312.249979227085 -0.000000000083 -312.249979227098 -0.000000000013 -312.249979227 13 0.7552 3.079822878189e+02 -1.491971795811e+03 4.859520382332e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7552 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.252573704091 -312.252656369239 -0.000082665147 -312.252663066546 -0.000006697307 -312.252664645118 -0.000001578572 -312.252665046104 -0.000000400986 -312.252687777076 -0.000022730972 -312.252687959913 -0.000000182837 -312.252687967350 -0.000000007437 -312.252687973179 -0.000000005829 -312.252687973918 -0.000000000739 -312.252687974149 -0.000000000231 -312.252687974210 -0.000000000061 -312.252687974215 -0.000000000005 -312.252687974 13 0.7549 3.079825252980e+02 -1.492351770162e+03 4.861442059893e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7549 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.255194501057 -312.255273396341 -0.000078895283 -312.255279383010 -0.000005986669 -312.255280929304 -0.000001546294 -312.255303688400 -0.000022759096 -312.255303906269 -0.000000217870 -312.255303928789 -0.000000022520 -312.255303934846 -0.000000006057 -312.255303938490 -0.000000003645 -312.255303939012 -0.000000000521 -312.255303939055 -0.000000000043 -312.255303939056 -0.000000000001 -312.255303939061 -0.000000000005 -312.255303939 13 0.7547 3.079842491851e+02 -1.492768585962e+03 4.863535101527e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7547 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.257715718886 -312.257790963656 -0.000075244769 -312.257796336772 -0.000005373116 -312.257797870022 -0.000001533250 -312.257820394044 -0.000022524022 -312.257820597903 -0.000000203859 -312.257820616267 -0.000000018364 -312.257820621111 -0.000000004843 -312.257820623777 -0.000000002666 -312.257820624203 -0.000000000426 -312.257820624238 -0.000000000036 -312.257820624243 -0.000000000005 -312.257820624 12 0.7546 3.079875249056e+02 -1.493223249244e+03 4.865804334182e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7546 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.260131318844 -312.260202985606 -0.000071666762 -312.260207825878 -0.000004840272 -312.260209376150 -0.000001550272 -312.260231402922 -0.000022026772 -312.260231595452 -0.000000192530 -312.260231610621 -0.000000015169 -312.260231615018 -0.000000004396 -312.260231617108 -0.000000002090 -312.260231617488 -0.000000000380 -312.260231617524 -0.000000000036 -312.260231617526 -0.000000000003 -312.260231618 12 0.7544 3.079924230458e+02 -1.493716850810e+03 4.868254939566e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7544 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.262434569967 -312.262502708872 -0.000068138904 -312.262507071999 -0.000004363128 -312.262508646389 -0.000001574389 -312.262530360346 -0.000021713957 -312.262530543761 -0.000000183414 -312.262530556515 -0.000000012754 -312.262530560905 -0.000000004391 -312.262530562575 -0.000000001669 -312.262530562898 -0.000000000323 -312.262530562932 -0.000000000035 -312.262530562943 -0.000000000011 -312.262530563 12 0.7543 3.079990161825e+02 -1.494250616224e+03 4.870892803488e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7543 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.027244825342 -312.124041551735 -0.096796726392 -312.165879240593 -0.041837688858 -312.180206790235 -0.014327549642 -312.191120846427 -0.010914056192 -312.192329223072 -0.001208376646 -312.193305646283 -0.000976423210 -312.193433125261 -0.000127478978 -312.193475598148 -0.000042472887 -312.193488843952 -0.000013245804 -312.193493663130 -0.000004819178 -312.193494214837 -0.000000551707 -312.193471431427 0.000022783410 -312.193471562889 -0.000000131462 -312.193471570018 -0.000000007129 -312.193471573067 -0.000000003049 -312.193471573939 -0.000000000872 -312.193471574241 -0.000000000302 -312.193471574380 -0.000000000139 -312.193471574434 -0.000000000054 -312.193471574455 -0.000000000021 -312.193471574458 -0.000000000003 -312.193471574 22 0.7757 3.082982108920e+02 -1.490700038471e+03 4.850078401940e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7757 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.193435175014 -312.193601143925 -0.000165968911 -312.193631184256 -0.000030040331 -312.193644295327 -0.000013111071 -312.193653364504 -0.000009069177 -312.193655813253 -0.000002448749 -312.193656420165 -0.000000606911 -312.193631995156 0.000024425009 -312.193632148263 -0.000000153107 -312.193632153423 -0.000000005160 -312.193632163932 -0.000000010510 -312.193632164587 -0.000000000655 -312.193632164781 -0.000000000193 -312.193632164825 -0.000000000045 -312.193632164836 -0.000000000010 -312.193632164845 -0.000000000010 -312.193632164845 0.000000000000 -312.193632165 17 0.7716 3.083074753941e+02 -1.490653342167e+03 4.849777227358e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7716 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.193694982502 -312.193842752035 -0.000147769532 -312.193867881803 -0.000025129768 -312.193878521464 -0.000010639662 -312.193885367454 -0.000006845990 -312.193887211765 -0.000001844312 -312.193887693772 -0.000000482006 -312.193860116507 0.000027577265 -312.193860317680 -0.000000201173 -312.193860330903 -0.000000013223 -312.193860336058 -0.000000005155 -312.193860337275 -0.000000001217 -312.193860337523 -0.000000000248 -312.193860337582 -0.000000000059 -312.193860337597 -0.000000000015 -312.193860337603 -0.000000000006 -312.193860337603 -0.000000000000 -312.193860338 17 0.7683 3.083149429493e+02 -1.490541168392e+03 4.849159900349e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7683 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.193992819932 -312.194123685067 -0.000130865135 -312.194144597375 -0.000020912308 -312.194153187186 -0.000008589811 -312.194158271128 -0.000005083941 -312.194159623539 -0.000001352412 -312.194128957533 0.000030666006 -312.194129124833 -0.000000167300 -312.194129135948 -0.000000011115 -312.194129142547 -0.000000006598 -312.194129144229 -0.000000001682 -312.194129144953 -0.000000000724 -312.194129145257 -0.000000000304 -312.194129145337 -0.000000000080 -312.194129145356 -0.000000000019 -312.194129145357 -0.000000000001 -312.194129145 16 0.7657 3.083209758136e+02 -1.490374891308e+03 4.848280475047e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7657 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.194309997886 -312.194422144083 -0.000112146197 -312.194439187008 -0.000017042925 -312.194445912987 -0.000006725979 -312.194449606683 -0.000003693696 -312.194450547520 -0.000000940837 -312.194419920592 0.000030626928 -312.194420045964 -0.000000125372 -312.194420058078 -0.000000012115 -312.194420063362 -0.000000005283 -312.194420066725 -0.000000003364 -312.194420068098 -0.000000001373 -312.194420068479 -0.000000000380 -312.194420068525 -0.000000000046 -312.194420068539 -0.000000000015 -312.194420068538 0.000000000002 -312.194420069 16 0.7635 3.083254967443e+02 -1.490146419267e+03 4.847099183187e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7635 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.194631272683 -312.194725368286 -0.000094095602 -312.194739169094 -0.000013800808 -312.194744341920 -0.000005172826 -312.194747004993 -0.000002663073 -312.194747630779 -0.000000625786 -312.194720372162 0.000027258617 -312.194720507515 -0.000000135353 -312.194720523662 -0.000000016147 -312.194720529340 -0.000000005678 -312.194720533420 -0.000000004080 -312.194720534793 -0.000000001373 -312.194720535144 -0.000000000351 -312.194720535203 -0.000000000059 -312.194720535214 -0.000000000011 -312.194720535217 -0.000000000004 -312.194720535 16 0.7619 3.083287122024e+02 -1.489860679442e+03 4.845639245825e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7619 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.194949998847 -312.195026724483 -0.000076725635 -312.195037704046 -0.000010979564 -312.195041562904 -0.000003858858 -312.195043459597 -0.000001896693 -312.195020466837 0.000022992760 -312.195020716563 -0.000000249727 -312.195020772152 -0.000000055589 -312.195020793071 -0.000000020919 -312.195020811960 -0.000000018889 -312.195020815077 -0.000000003117 -312.195020815590 -0.000000000513 -312.195020815652 -0.000000000062 -312.195020815655 -0.000000000003 -312.195020815664 -0.000000000009 -312.195020816 15 0.7607 3.083306382481e+02 -1.489519983178e+03 4.843912259958e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7607 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.195259418582 -312.195320428642 -0.000061010060 -312.195329031980 -0.000008603338 -312.195331831905 -0.000002799925 -312.195333158090 -0.000001326185 -312.195315271216 0.000017886874 -312.195315513674 -0.000000242458 -312.195315560812 -0.000000047138 -312.195315577277 -0.000000016465 -312.195315591601 -0.000000014324 -312.195315594794 -0.000000003193 -312.195315595387 -0.000000000593 -312.195315595442 -0.000000000055 -312.195315595454 -0.000000000013 -312.195315595449 0.000000000005 -312.195315595 15 0.7597 3.083314609046e+02 -1.489131329934e+03 4.841952285435e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7597 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.195554770130 -312.195603577906 -0.000048807776 -312.195610394997 -0.000006817091 -312.195612427206 -0.000002032209 -312.195613367418 -0.000000940212 -312.195603277432 0.000010089987 -312.195603478996 -0.000000201564 -312.195603516463 -0.000000037467 -312.195603531129 -0.000000014666 -312.195603544124 -0.000000012995 -312.195603547749 -0.000000003625 -312.195603548203 -0.000000000453 -312.195603548236 -0.000000000034 -312.195603548237 -0.000000000001 -312.195603548246 -0.000000000009 -312.195603548 15 0.7590 3.083315864072e+02 -1.488710469444e+03 4.839835503453e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7590 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.195838142647 -312.195877592999 -0.000039450352 -312.195883081346 -0.000005488347 -312.195884603018 -0.000001521672 -312.195885278584 -0.000000675566 -312.195883201457 0.000002077127 -312.195883363589 -0.000000162132 -312.195883388033 -0.000000024444 -312.195883400978 -0.000000012945 -312.195883410499 -0.000000009522 -312.195883413180 -0.000000002680 -312.195883413492 -0.000000000312 -312.195883413513 -0.000000000021 -312.195883413522 -0.000000000009 -312.195883414 14 0.7584 3.083311653372e+02 -1.488266519909e+03 4.837606713388e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7584 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.196111793966 -312.196143973060 -0.000032179094 -312.196148485802 -0.000004512742 -312.196152779274 -0.000004293472 -312.196153333923 -0.000000554649 -312.196153501144 -0.000000167221 -312.196153608565 -0.000000107421 -312.196153659247 -0.000000050682 -312.196153664835 -0.000000005588 -312.196153666737 -0.000000001903 -312.196153666957 -0.000000000220 -312.196153666966 -0.000000000009 -312.196153666964 0.000000000002 -312.196153667 13 0.7580 3.083302602364e+02 -1.487804057445e+03 4.835288742511e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7580 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.196377249986 -312.196404379778 -0.000027129791 -312.196408277766 -0.000003897988 -312.196413374907 -0.000005097141 -312.196413814347 -0.000000439440 -312.196413940102 -0.000000125755 -312.196414017715 -0.000000077614 -312.196414055369 -0.000000037654 -312.196414059592 -0.000000004223 -312.196414061024 -0.000000001433 -312.196414061235 -0.000000000211 -312.196414061248 -0.000000000013 -312.196414061249 -0.000000000001 -312.196414061 13 0.7576 3.083290780449e+02 -1.487331734143e+03 4.832923359691e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7576 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.196637313759 -312.196661314091 -0.000024000332 -312.196664859709 -0.000003545618 -312.196665077623 -0.000000217914 -312.196665461478 -0.000000383856 -312.196665559268 -0.000000097789 -312.196665615658 -0.000000056391 -312.196665644204 -0.000000028545 -312.196665647677 -0.000000003474 -312.196665648692 -0.000000001015 -312.196665648895 -0.000000000203 -312.196665648918 -0.000000000023 -312.196665648920 -0.000000000003 -312.196665649 13 0.7573 3.083277930976e+02 -1.486856655081e+03 4.830544541040e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7573 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.196893946863 -312.196916093059 -0.000022146196 -312.196919417275 -0.000003324216 -312.196909432351 0.000009984924 -312.196909825087 -0.000000392736 -312.196909904425 -0.000000079338 -312.196909948300 -0.000000043875 -312.196909969042 -0.000000020742 -312.196909972539 -0.000000003497 -312.196909973322 -0.000000000784 -312.196909973475 -0.000000000152 -312.196909973497 -0.000000000022 -312.196909973499 -0.000000000002 -312.196909973 13 0.7570 3.083265326988e+02 -1.486383351743e+03 4.828173764066e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7570 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.197144419748 -312.197164936259 -0.000020516511 -312.197167975704 -0.000003039445 -312.197147315801 0.000020659903 -312.197147655666 -0.000000339866 -312.197147723932 -0.000000068266 -312.197147761973 -0.000000038041 -312.197147779394 -0.000000017421 -312.197147782350 -0.000000002956 -312.197147782977 -0.000000000627 -312.197147783108 -0.000000000131 -312.197147783126 -0.000000000018 -312.197147783127 -0.000000000001 -312.197147783 13 0.7567 3.083253214982e+02 -1.485912870422e+03 4.825816127819e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7567 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.197381799623 -312.197400252876 -0.000018453253 -312.197402916061 -0.000002663185 -312.197377628980 0.000025287081 -312.197377888875 -0.000000259896 -312.197377951380 -0.000000062504 -312.197377986428 -0.000000035049 -312.197378003225 -0.000000016797 -312.197378005298 -0.000000002073 -312.197378005866 -0.000000000567 -312.197378006011 -0.000000000146 -312.197378006026 -0.000000000015 -312.197378006022 0.000000000004 -312.197378006 13 0.7565 3.083240589436e+02 -1.485442001952e+03 4.823456715049e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7565 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.197603322934 -312.197619689169 -0.000016366236 -312.197622013194 -0.000002324025 -312.197598615502 0.000023397692 -312.197598851436 -0.000000235934 -312.197598908285 -0.000000056849 -312.197598940176 -0.000000031891 -312.197598955274 -0.000000015098 -312.197598956959 -0.000000001685 -312.197598957511 -0.000000000552 -312.197598957630 -0.000000000118 -312.197598957643 -0.000000000014 -312.197598957651 -0.000000000008 -312.197598958 13 0.7563 3.083226842911e+02 -1.484968644915e+03 4.821085783054e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7563 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.197813107733 -312.197827866267 -0.000014758534 -312.197829986029 -0.000002119762 -312.197809718891 0.000020267138 -312.197809936677 -0.000000217786 -312.197809986762 -0.000000050085 -312.197810014641 -0.000000027879 -312.197810027751 -0.000000013110 -312.197810029266 -0.000000001515 -312.197810029730 -0.000000000464 -312.197810029848 -0.000000000118 -312.197810029867 -0.000000000018 -312.197810029866 0.000000000000 -312.197810030 13 0.7562 3.083212871779e+02 -1.484495651519e+03 4.818716866120e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7562 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.198014489445 -312.198027802825 -0.000013313381 -312.198029690850 -0.000001888025 -312.198010830652 0.000018860198 -312.198011029338 -0.000000198686 -312.198011074030 -0.000000044692 -312.198011099018 -0.000000024988 -312.198011110585 -0.000000011567 -312.198011112145 -0.000000001560 -312.198011112629 -0.000000000484 -312.198011112736 -0.000000000107 -312.198011112754 -0.000000000019 -312.198011112754 0.000000000000 -312.198011113 13 0.7560 3.083199210068e+02 -1.484023874779e+03 4.816353977076e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7560 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.198206988829 -312.198218760822 -0.000011771993 -312.198220411378 -0.000001650556 -312.198201568448 0.000018842930 -312.198201760490 -0.000000192041 -312.198201801254 -0.000000040764 -312.198201824490 -0.000000023237 -312.198201834690 -0.000000010200 -312.198201836582 -0.000000001892 -312.198201837100 -0.000000000519 -312.198201837206 -0.000000000106 -312.198201837216 -0.000000000010 -312.198201837214 0.000000000002 -312.198201837 13 0.7559 3.083185551433e+02 -1.483552220694e+03 4.813992393659e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7559 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.198389629339 -312.198400044331 -0.000010414991 -312.198401486910 -0.000001442579 -312.198381717053 0.000019769857 -312.198381908428 -0.000000191375 -312.198381944614 -0.000000036186 -312.198381965585 -0.000000020972 -312.198381974324 -0.000000008739 -312.198381976201 -0.000000001876 -312.198381976687 -0.000000000487 -312.198381976791 -0.000000000104 -312.198381976805 -0.000000000014 -312.198381976809 -0.000000000004 -312.198381977 13 0.7558 3.083171828996e+02 -1.483081416550e+03 4.811635990435e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7558 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.198562439314 -312.198571562851 -0.000009123538 -312.198572836683 -0.000001273832 -312.198551141712 0.000021694971 -312.198551307584 -0.000000165872 -312.198551335037 -0.000000027453 -312.198551351459 -0.000000016422 -312.198551357617 -0.000000006158 -312.198551359176 -0.000000001559 -312.198551359582 -0.000000000406 -312.198551359659 -0.000000000078 -312.198551359663 -0.000000000004 -312.198551359664 -0.000000000001 -312.198551360 13 0.7557 3.083158170002e+02 -1.482610821885e+03 4.809281439215e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7557 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.198726282405 -312.198734199195 -0.000007916790 -312.198735306445 -0.000001107250 -312.198709783774 0.000025522671 -312.198709923088 -0.000000139314 -312.198709942219 -0.000000019131 -312.198709954744 -0.000000012525 -312.198709958206 -0.000000003461 -312.198709959450 -0.000000001245 -312.198709959792 -0.000000000342 -312.198709959840 -0.000000000048 -312.198709959850 -0.000000000010 -312.198709959846 0.000000000004 -312.198709960 13 0.7556 3.083144627998e+02 -1.482140485914e+03 4.806929077500e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7556 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.198881551466 -312.198888465614 -0.000006914148 -312.198889434050 -0.000000968436 -312.198858208997 0.000031225053 -312.198858341814 -0.000000132817 -312.198858356697 -0.000000014883 -312.198858367515 -0.000000010818 -312.198858369674 -0.000000002159 -312.198858370621 -0.000000000947 -312.198858370932 -0.000000000310 -312.198858370966 -0.000000000034 -312.198858370980 -0.000000000014 -312.198858370981 -0.000000000001 -312.198858371 13 0.7555 3.083131222883e+02 -1.481671688193e+03 4.804585353215e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7555 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.199027659504 -312.199033795651 -0.000006136147 -312.199034648068 -0.000000852417 -312.198997652007 0.000036996060 -312.198997778184 -0.000000126176 -312.198997791618 -0.000000013435 -312.198997801630 -0.000000010012 -312.198997803603 -0.000000001973 -312.198997804489 -0.000000000885 -312.198997804787 -0.000000000299 -312.198997804824 -0.000000000037 -312.198997804830 -0.000000000006 -312.198997804831 -0.000000000001 -312.198997805 13 0.7554 3.083118203290e+02 -1.481205776308e+03 4.802256603586e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7554 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.199164656047 -312.199170286176 -0.000005630128 -312.199171067361 -0.000000781185 -312.199129637820 0.000041429541 -312.199129766453 -0.000000128633 -312.199129780716 -0.000000014263 -312.199129790992 -0.000000010276 -312.199129793356 -0.000000002364 -312.199129794365 -0.000000001009 -312.199129794720 -0.000000000355 -312.199129794758 -0.000000000038 -312.199129794754 0.000000000004 -312.199129794758 -0.000000000003 -312.199129795 13 0.7553 3.083105871133e+02 -1.480743780301e+03 4.799947317201e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7553 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.199293199440 -312.199298577946 -0.000005378506 -312.199299316646 -0.000000738700 -312.199255326896 0.000043989750 -312.199255482013 -0.000000155118 -312.199255498441 -0.000000016428 -312.199255510129 -0.000000011688 -312.199255512868 -0.000000002740 -312.199255514008 -0.000000001140 -312.199255514467 -0.000000000459 -312.199255514499 -0.000000000032 -312.199255514505 -0.000000000005 -312.199255514507 -0.000000000002 -312.199255515 13 0.7552 3.083094513718e+02 -1.480285922543e+03 4.797658052489e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7552 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.199414505369 -312.199419491008 -0.000004985639 -312.199374519303 0.000044971705 -312.199374744737 -0.000000225434 -312.199374788396 -0.000000043659 -312.199374809467 -0.000000021071 -312.199374815065 -0.000000005598 -312.199374817326 -0.000000002261 -312.199374817857 -0.000000000530 -312.199374817991 -0.000000000134 -312.199374818004 -0.000000000014 -312.199374817999 0.000000000005 -312.199374818 12 0.7552 3.083083482390e+02 -1.479829191144e+03 4.795374314093e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7552 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.199527876523 -312.199532262662 -0.000004386139 -312.199486289516 0.000045973146 -312.199486467975 -0.000000178458 -312.199486501947 -0.000000033973 -312.199486518900 -0.000000016953 -312.199486523426 -0.000000004526 -312.199486525343 -0.000000001917 -312.199486525725 -0.000000000381 -312.199486525838 -0.000000000114 -312.199486525854 -0.000000000015 -312.199486525863 -0.000000000009 -312.199486526 12 0.7551 3.083072701945e+02 -1.479372205527e+03 4.793089954192e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7551 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.199632201976 -312.199636318692 -0.000004116716 -312.199589726642 0.000046592049 -312.199589904144 -0.000000177502 -312.199589934196 -0.000000030052 -312.199589950259 -0.000000016062 -312.199589954462 -0.000000004204 -312.199589956013 -0.000000001550 -312.199589956308 -0.000000000296 -312.199589956418 -0.000000000109 -312.199589956438 -0.000000000020 -312.199589956441 -0.000000000003 -312.199589956 12 0.7550 3.083061122449e+02 -1.478915082975e+03 4.790806260895e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7550 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) 0.000 0.000 0.000 0.000 0.000 0.000 89.357 -3.082 87.159 0.511 0.338 86.819 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C H H H H H H H H H H C H H H 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 13 1 1 1 0.02318 0.00164 0.00883 -0.00096 0.00037 0.00238 0.00273 0.00016 -0.00008 0.00077 0.00005 -0.00005 -0.00000 -0.00015 -0.00007 -0.00009 0.00018 0.19714 -0.01346 -0.01346 -0.01340 26.05679 1.84271 9.92790 -1.07843 0.41361 2.67952 3.07276 0.71409 -0.36087 3.44156 0.22899 -0.24205 -0.02060 -0.68707 -0.31222 -0.41920 0.79689 221.62343 -60.17707 -60.17196 -59.89444 9.29771 0.65752 3.54252 -0.38481 0.14759 0.95612 1.09644 0.25480 -0.12877 1.22804 0.08171 -0.08637 -0.00735 -0.24516 -0.11141 -0.14958 0.28435 79.08075 -21.47267 -21.47085 -21.37182 8.69161 0.61466 3.31159 -0.35973 0.13796 0.89379 1.02496 0.23819 -0.12037 1.14798 0.07638 -0.08074 -0.00687 -0.22918 -0.10415 -0.13983 0.26581 73.92562 -20.07291 -20.07121 -19.97863 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 0.007220 0.004992 -0.003837 0.003092 0.000864 0.008784 0.003286 0.000625 0.001745 0.001766 0.001683 0.001381 0.001692 0.005500 0.003762 0.001006 0.000178 1.000806 -0.007729 -0.006067 -0.000657 -0.003032 -0.001408 0.031274 -0.001233 0.001791 -0.003938 0.002971 0.000578 -0.002305 -0.000855 -0.000988 -0.000370 -0.000758 -0.000494 -0.002196 -0.001855 0.002870 -0.453488 -0.041854 -0.025994 0.074042 -0.004188 -0.003584 -0.027437 -0.001859 -0.002655 -0.004846 -0.006257 -0.001203 0.000560 -0.000911 -0.000695 -0.001011 -0.000934 -0.005006 -0.001565 0.000849 -0.003049 -0.547318 0.049583 0.032062 -0.073385 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 0.002702 -0.009619 -0.036288 -0.000120 -0.000852 0.003002 -0.012553 -0.003457 -0.001174 -0.000062 -0.000108 0.000762 0.000656 0.005678 0.002124 -0.002124 -0.003587 -0.381539 -0.009430 -0.004155 0.019667 -0.000963 0.006996 0.004719 -0.000292 -0.000913 -0.002207 -0.005226 0.002139 0.003147 0.000349 -0.000979 -0.000290 0.000856 0.000978 -0.003240 -0.002829 -0.001274 -0.016691 -0.013984 0.017326 -0.003117 -0.000146 -0.004983 -0.008083 0.000000 0.000736 -0.000615 0.005416 -0.003470 -0.000283 -0.000067 -0.000203 -0.000138 0.000388 0.000819 -0.001325 0.001451 0.002657 0.004120 -0.059135 0.068738 -0.009706 0.1128 -0.1286 0.9853 -0.2251 0.9625 0.1514 0.9678 0.2389 -0.0796 -0.0043 -0.0037 0.008 -0.574 -0.495 1.069 -0.205 -0.177 0.381 -0.192 -0.165 0.357 1 C 13 0.5996 0.799 -0.0447 -0.3006 0.2766 0.9128 0.7417 -0.5339 0.4061 -0.0083 -0.0074 0.0157 -1.12 -0.993 2.113 -0.4 -0.354 0.754 -0.374 -0.331 0.705 2 C 13 0.0673 0.1736 0.9825 0.8469 0.5107 -0.1483 -0.5275 0.842 -0.1126 -0.0285 -0.0265 0.0551 -3.83 -3.563 7.393 -1.367 -1.271 2.638 -1.278 -1.188 2.466 3 C 13 0.0589 0.0106 0.9982 0.027 0.9996 -0.0122 0.9979 -0.0276 -0.0586 -0.0019 -0.0012 0.0031 -0.252 -0.166 0.418 -0.09 -0.059 0.149 -0.084 -0.055 0.139 4 C 13 0.2079 -0.1139 0.9715 0.8201 0.5616 -0.1097 -0.5331 0.8196 0.2101 -0.0029 4.0E-4 0.0025 -0.394 0.054 0.34 -0.141 0.019 0.121 -0.131 0.018 0.113 5 C 13 0.107 0.2144 0.9709 -0.244 0.9523 -0.1834 0.9638 0.2173 -0.1542 -0.0052 -0.0046 0.0098 -0.701 -0.616 1.317 -0.25 -0.22 0.47 -0.234 -0.205 0.439 6 C 13 0.6494 0.7371 -0.1868 0.3439 -0.0656 0.9367 0.6782 -0.6725 -0.2961 -0.0095 -0.0086 0.018 -1.269 -1.148 2.417 -0.453 -0.41 0.863 -0.423 -0.383 0.806 7 C 13 0.1794 0.679 0.7119 0.789 0.3329 -0.5163 -0.5876 0.6543 -0.476 -0.004 -0.0022 0.0062 -2.12 -1.192 3.312 -0.757 -0.425 1.182 -0.707 -0.397 1.105 8 H 1 0.4517 0.8204 -0.3507 -0.4538 0.5497 0.7014 0.7682 -0.1577 0.6205 -0.0028 -0.0017 0.0045 -1.51 -0.906 2.416 -0.539 -0.323 0.862 -0.504 -0.302 0.806 9 H 1 -0.1051 0.4198 0.9015 0.0772 0.9073 -0.4134 0.9915 -0.0261 0.1277 -0.001 -8.0E-4 0.0018 -0.525 -0.443 0.967 -0.187 -0.158 0.345 -0.175 -0.148 0.323 10 H 1 0.2599 0.6603 0.7046 -0.2147 0.7509 -0.6245 0.9415 -0.011 -0.337 -0.0012 -8.0E-4 0.002 -0.665 -0.421 1.086 -0.237 -0.15 0.387 -0.222 -0.14 0.362 11 H 1 0.085 0.1053 0.9908 -0.3584 0.9311 -0.0682 0.9297 0.3493 -0.1169 -0.0011 -7.0E-4 0.0017 -0.56 -0.349 0.909 -0.2 -0.124 0.324 -0.187 -0.116 0.303 12 H 1 -0.1513 -0.457 0.8765 -0.3497 0.8541 0.3849 0.9245 0.2483 0.2891 -0.0013 -9.0E-4 0.0021 -0.685 -0.454 1.14 -0.244 -0.162 0.407 -0.229 -0.152 0.38 13 H 1 0.0056 -0.1799 0.9837 -0.5231 0.8379 0.1561 0.8523 0.5154 0.0894 -0.0052 -0.0039 0.009 -2.748 -2.073 4.822 -0.981 -0.74 1.72 -0.917 -0.692 1.608 14 H 1 0.1867 0.5838 0.7901 -0.472 0.7587 -0.449 0.8616 0.2891 -0.4173 -0.0033 -0.0027 0.006 -1.766 -1.459 3.225 -0.63 -0.52 1.151 -0.589 -0.487 1.076 15 H 1 0.4838 0.8748 0.0261 0.5444 -0.3242 0.7737 0.6852 -0.3601 -0.6331 -0.003 -0.0017 0.0047 -1.593 -0.934 2.527 -0.569 -0.333 0.902 -0.532 -0.311 0.843 16 H 1 -0.0384 -0.3745 0.9264 0.8471 0.4796 0.229 -0.5301 0.7936 0.2988 -0.0041 -0.0022 0.0063 -2.171 -1.172 3.344 -0.775 -0.418 1.193 -0.724 -0.391 1.115 17 H 1 0.2088 0.8671 -0.4523 0.1173 0.437 0.8918 0.9709 -0.2393 -0.0105 -0.5475 -0.5475 1.095 -73.471 -73.468 146.939 -26.216 -26.215 52.432 -24.507 -24.506 49.014 18 C 13 0.2166 0.8711 0.4409 0.9714 -0.2373 -0.0082 -0.0975 -0.43 0.8975 -0.0741 -0.0053 0.0794 -39.551 -2.831 42.382 -14.113 -1.01 15.123 -13.193 -0.944 14.137 19 H 1 0.1908 0.8095 -0.5552 0.9712 -0.2378 -0.0129 0.1425 0.5368 0.8316 -0.0741 -0.0053 0.0794 -39.545 -2.818 42.363 -14.111 -1.005 15.116 -13.191 -0.94 14.131 20 H 1 PT29932.100S Wed Apr 24 09:32:44 2024 -10.30136 -10.29759 -10.29489 -1.03539 -0.87649 -0.79832 -0.78243 -0.75913 -0.69834 -0.64488 -0.59487 -0.58234 -0.55792 -0.51257 -0.50172 -0.49593 -0.48923 -0.48907 -0.45172 -0.44511 -0.42694 -0.41329 -0.41066 -0.38093 -0.31750 -0.27046 0.12453 0.13834 0.15682 0.15973 0.17593 0.19012 0.19419 0.20294 0.20818 0.22352 0.23758 0.24692 0.25719 0.26496 0.27287 0.27599 0.31111 0.31528 0.33134 0.36286 0.39040 0.41144 0.45709 0.50033 0.50197 0.51614 0.54256 0.54838 0.55595 0.57331 0.60124 0.61670 0.62896 0.65882 0.66958 0.69500 0.69721 0.71440 0.72222 0.72556 0.73428 0.73855 0.74404 0.74595 0.76232 0.76426 0.76858 0.77409 0.78467 0.78756 0.79690 0.79790 0.80994 0.81413 0.82377 0.82734 0.87921 0.89240 0.91850 0.97955 0.98432 1.07146 1.09882 1.15679 1.23735 1.24834 1.27282 1.31228 1.33077 1.37240 1.40978 1.42689 1.46019 1.55781 1.57098 1.58176 1.58906 1.64500 1.67079 1.68512 1.70824 1.72676 1.74079 1.75505 1.78514 1.81766 1.82565 1.83581 1.84999 1.86856 1.87539 1.88062 1.89950 1.90874 1.92429 1.93678 1.94081 1.94959 1.96757 1.98749 2.00061 2.01665 2.03964 2.04952 2.12648 2.13742 2.18575 2.21914 2.22757 2.24197 2.29380 2.29610 2.30543 2.31777 2.33913 2.34217 2.34744 2.35683 2.40805 2.41909 2.48024 2.50486 2.51495 2.57572 2.63884 2.64673 2.70654 2.72926 2.78122 2.78665 2.83950 2.85082 2.93176 2.95392 2.96155 2.98171 3.00442 3.00698 3.01213 3.02017 3.03486 3.04716 3.07840 3.12878 3.17422 3.24135 -10.31249 -10.30998 -10.30551 -10.30329 -10.30158 -10.30131 -10.29757 -10.28285 -1.03439 -0.87630 -0.79776 -0.78200 -0.71532 -0.69806 -0.64421 -0.59366 -0.58209 -0.55767 -0.51219 -0.50084 -0.49510 -0.47715 -0.47707 -0.45148 -0.44391 -0.42646 -0.41193 -0.41057 -0.38009 -0.29609 0.03133 0.12628 0.14266 0.15715 0.16582 0.17773 0.19034 0.19471 0.20433 0.21101 0.22603 0.24151 0.24984 0.25797 0.26527 0.27364 0.27796 0.31200 0.31758 0.33369 0.36311 0.39089 0.41155 0.45721 0.50094 0.50302 0.51614 0.54319 0.54994 0.56341 0.59985 0.60544 0.62817 0.63335 0.65905 0.67590 0.69668 0.69852 0.71637 0.72584 0.72989 0.73462 0.74109 0.74497 0.74867 0.76445 0.76496 0.77257 0.77480 0.78810 0.79096 0.80039 0.80336 0.81341 0.81802 0.82692 0.83073 0.87982 0.90083 0.91890 0.98162 0.98481 1.07337 1.10105 1.15979 1.23874 1.25871 1.29077 1.31385 1.34541 1.38324 1.41057 1.42817 1.46263 1.55834 1.56938 1.58233 1.58978 1.64522 1.67133 1.68604 1.71016 1.72704 1.74176 1.75675 1.78618 1.81947 1.82598 1.83607 1.85038 1.86906 1.87556 1.88157 1.90542 1.91041 1.93013 1.93731 1.94990 1.96513 1.98671 1.99671 2.00629 2.01683 2.04245 2.05192 2.12668 2.13797 2.18723 2.21954 2.22813 2.24269 2.30452 2.31744 2.32290 2.32497 2.34461 2.34834 2.37453 2.37834 2.40873 2.41951 2.48035 2.50504 2.51542 2.57601 2.63915 2.64694 2.70670 2.72947 2.78153 2.78695 2.84003 2.85092 2.94742 2.95426 2.96663 2.98284 3.00841 3.01578 3.02523 3.02609 3.03530 3.04739 3.07856 3.12883 3.17430 3.24158 3.44195498e-01 2.76922018e-01 -7.23064071e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -312.193410 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 -0.00618 -0.00608 -0.00596 -0.00585 -0.00572 -0.00559 -0.00545 -0.00530 -0.00514 -0.00497 -0.00479 -0.00460 -0.00440 -0.00419 -0.00397 -0.00374 -0.00350 -0.00326 -0.00300 -0.00274 -0.00247 -0.00219 -0.00191 -0.00161 -0.00131 -0.00101 -0.00072 -0.00045 -0.00022 -0.00006 0.00000 -0.00007 -0.00032 -0.00079 -0.00150 -0.00250 -0.00379 -0.00537 -0.00725 -0.00939 -0.01178 -0.01438 -0.01715 -0.02007 -0.02309 -0.02618 -0.02932 -0.03247 -0.03563 -0.03877 -0.04188 -0.04495 -0.04795 -0.05090 -0.05377 -0.05657 -0.05928 -0.06189 -0.06441 -0.06682 -0.06912 -2.98538 -2.88591 -2.78639 -2.68686 -2.58733 -2.48780 -2.38827 -2.28874 -2.18921 -2.08969 -1.99016 -1.89063 -1.79110 -1.69158 -1.59205 -1.49252 -1.39300 -1.29347 -1.19395 -1.09443 -0.99492 -0.89542 -0.79593 -0.69644 -0.59696 -0.49748 -0.39800 -0.29851 -0.19901 -0.09953 0.00000 0.09953 0.19904 0.29856 0.39808 0.49760 0.59712 0.69665 0.79617 0.89570 0.99522 1.09474 1.19427 1.29379 1.39332 1.49284 1.59236 1.69189 1.79141 1.89093 1.99045 2.08997 2.18950 2.28902 2.38854 2.48806 2.58758 2.68709 2.78661 2.88613 2.98565 0.8749 0.7039 -0.1838 1.1378 -54.2426 -52.1601 -48.5954 2.4661 -0.2249 0.2692 -2.5766 -0.4941 3.0706 2.4661 -0.2249 0.2692 24.9449 1.6339 -0.8280 -3.0955 -5.9074 0.0710 2.0118 0.4405 -0.0979 0.1493 -943.8883 -382.2730 -205.8710 34.2269 1.2077 19.8290 0.2492 0.4755 1.3264 -204.1016 -174.4273 -96.6275 -2.1837 -2.1167 2.1841