Gaussian 16 27-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 29 29 (5D, 7F) def2SVP 160.1278 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;24;29;8;9;10;11;12;13;14;15;16;17;22;23;25;26;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6386,-1.1663,-.9836;-1.1568,-.0193,-.0787;-1.4754,1.4475,-.4079;-2.8796,1.3987,.243;-2.6942,-.0696,.6186;-3.0449,-1.2125,-.337;-1.4457,-.3153,1.3646;-1.0211,-2.0758,-.8945;-1.6469,-.8727,-2.0422;-1.4974,1.6253,-1.4924;-.7393,2.1423,.0347;-3.0438,2.0746,1.0974;-3.7004,1.5467,-.4718;-3.854,-.9422,-1.0289;-3.3236,-2.1554,.1603;-1.2603,-1.3408,1.699;-1.1276,.4453,2.0845;1.0554,-.0014,-.3908;1.7214,1.1493,-.5761;1.5739,-1.0948,.1949;2.9772,1.1928,.2735;1.5956,1.8128,-1.4367;1.0385,-1.8718,.746;3.7155,-.1281,-.0199;2.7478,1.2647,1.3496;3.6457,2.0293,.0199;4.0861,-.1164,-1.0588;4.5759,-.2659,.6522;2.9095,-1.2982,.1473; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9649581.1.houk_pod_xgold.q/Gau-2375.inp" -scrdir="/work/9649581.1.houk_pod_xgold.q/" nproc=12 mem=24GB #p uwb97xd guess=(mix,always) def2svp irc=(LQA,calcfc,maxpoints=25) 1/10=4,18=10,26=3,38=1,42=25,44=3,45=2,172=1/1,23 2/12=2,17=6,18=5,29=1,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/10=4,18=10,26=3,42=25,44=3,45=2/23(2) 2/29=1/2 99/5=20/99 2/29=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 7/10=1,25=1/1,2,3,16 1/18=10,26=3,42=25,44=3,45=2/23(-8) 2/29=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/5=20,9=1/99 K-TS-cyclohexadiene-O-1-fo_tight_redo_irc 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12 12 12 12 1 1 12 1 1 1 1 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 1 0 1 1 1 1 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Maximum points per path 25 Step size 0.100 bohr Integration scheme LQA Initial Hessian CalcFC Hessian evaluation All updating Hessian updating method Bofill 0.10000e-02 0.10000e-05 F 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. -10.30926 -10.30312 -10.30154 -10.30077 -10.29893 -10.29783 -10.28729 -10.27775 -1.15605 -1.01953 -0.89350 -0.85669 -0.85368 -0.81431 -0.76906 -0.72424 -0.71571 -0.69098 -0.66320 -0.61075 -0.58782 -0.58380 -0.56405 -0.56099 -0.55650 -0.53145 -0.50732 -0.50575 -0.50272 -0.48064 -0.47411 -0.47284 -0.46296 -0.45648 -0.43862 -0.43100 -0.41518 -0.39298 -0.38462 -0.37846 -0.33064 -0.30200 -0.23154 0.01265 0.12756 0.12999 0.14345 0.15211 0.15395 0.16758 0.17678 0.18507 0.19347 0.19763 0.20418 0.21296 0.21880 0.22458 0.22743 0.23195 0.24092 0.25247 0.26836 0.27494 0.27975 0.28916 0.30169 0.32777 0.33503 0.34496 0.35223 0.37208 0.39625 0.44208 0.44628 0.45279 0.46848 0.48010 0.49722 0.50852 0.51487 0.53962 0.55548 0.56506 0.57397 0.58590 0.59300 0.60453 0.61236 0.63507 0.64523 0.65573 0.66517 0.67073 0.67854 0.68626 0.70232 0.71275 0.72001 0.72423 0.73005 0.73172 0.73864 0.74305 0.74730 0.75147 0.75411 0.76253 0.76856 0.77167 0.78312 0.78905 0.79393 0.79865 0.80293 0.80952 0.81467 0.82666 0.84042 0.84075 0.85099 0.87597 0.88869 0.90957 0.92848 0.93672 0.97216 0.98188 1.01124 1.02760 1.05199 1.06626 1.09577 1.12731 1.14711 1.16015 1.17128 1.22681 1.23404 1.26070 1.30626 1.33636 1.35149 1.37439 1.38209 1.41330 1.44125 1.48469 1.49547 1.51267 1.52688 1.59178 1.60171 1.60927 1.62966 1.67399 1.67644 1.69186 1.71175 1.73003 1.73828 1.75377 1.76960 1.77785 1.78700 1.80854 1.81720 1.82165 1.84101 1.84793 1.85492 1.86114 1.87488 1.87614 1.88083 1.89433 1.89643 1.90102 1.90700 1.91728 1.92281 1.93985 1.94875 1.95272 1.97024 1.98509 1.99145 1.99981 2.00669 2.01514 2.01862 2.04124 2.06599 2.08336 2.09760 2.10766 2.11325 2.13171 2.16371 2.17285 2.18137 2.20210 2.24705 2.25556 2.26452 2.27358 2.31222 2.32564 2.33742 2.34508 2.35228 2.36242 2.38227 2.40059 2.41432 2.44824 2.46925 2.50946 2.51792 2.54139 2.57394 2.59972 2.63288 2.63939 2.65100 2.66688 2.69287 2.72300 2.73400 2.76635 2.78895 2.85528 2.86514 2.88240 2.89722 2.90444 2.92479 2.93648 2.95348 2.96473 2.97492 2.99234 3.00710 3.01711 3.02781 3.04136 3.05095 3.06959 3.10516 3.15093 3.16370 3.18289 3.21266 3.21555 3.28010 3.54904 3.62934 -19.28404 -10.34988 -10.34943 -10.31222 -10.31186 -10.30926 -10.30312 -10.30154 -10.30077 -10.29893 -10.29783 -10.28729 -10.27775 -1.15605 -1.01953 -0.89350 -0.85669 -0.85368 -0.81431 -0.76906 -0.72424 -0.71571 -0.69098 -0.66320 -0.61075 -0.58782 -0.58380 -0.56405 -0.56099 -0.55650 -0.53145 -0.50732 -0.50575 -0.50272 -0.48064 -0.47411 -0.47284 -0.46296 -0.45648 -0.43862 -0.43100 -0.41518 -0.39298 -0.38462 -0.37846 -0.33064 -0.30200 -0.23154 0.01265 0.12756 0.12999 0.14345 0.15211 0.15395 0.16758 0.17678 0.18507 0.19347 0.19763 0.20418 0.21296 0.21880 0.22458 0.22743 0.23195 0.24092 0.25247 0.26836 0.27494 0.27975 0.28916 0.30169 0.32777 0.33503 0.34496 0.35223 0.37208 0.39625 0.44208 0.44628 0.45279 0.46848 0.48010 0.49722 0.50852 0.51487 0.53962 0.55548 0.56506 0.57397 0.58590 0.59300 0.60453 0.61236 0.63507 0.64523 0.65573 0.66517 0.67073 0.67854 0.68626 0.70232 0.71275 0.72001 0.72423 0.73005 0.73172 0.73864 0.74305 0.74730 0.75147 0.75411 0.76253 0.76856 0.77167 0.78312 0.78905 0.79393 0.79865 0.80293 0.80952 0.81467 0.82666 0.84042 0.84075 0.85099 0.87597 0.88869 0.90957 0.92848 0.93672 0.97216 0.98188 1.01124 1.02760 1.05199 1.06626 1.09577 1.12731 1.14711 1.16015 1.17128 1.22681 1.23404 1.26070 1.30626 1.33636 1.35149 1.37439 1.38209 1.41330 1.44125 1.48469 1.49547 1.51267 1.52688 1.59178 1.60171 1.60927 1.62966 1.67399 1.67644 1.69186 1.71175 1.73003 1.73828 1.75377 1.76960 1.77785 1.78700 1.80854 1.81720 1.82165 1.84101 1.84793 1.85492 1.86114 1.87488 1.87614 1.88083 1.89433 1.89643 1.90102 1.90700 1.91728 1.92281 1.93985 1.94875 1.95272 1.97024 1.98509 1.99145 1.99981 2.00669 2.01514 2.01862 2.04124 2.06599 2.08336 2.09760 2.10766 2.11325 2.13171 2.16371 2.17285 2.18137 2.20210 2.24705 2.25556 2.26452 2.27358 2.31222 2.32564 2.33742 2.34508 2.35228 2.36242 2.38227 2.40059 2.41432 2.44824 2.46925 2.50946 2.51792 2.54139 2.57394 2.59972 2.63288 2.63939 2.65100 2.66688 2.69287 2.72300 2.73400 2.76635 2.78895 2.85528 2.86514 2.88240 2.89722 2.90444 2.92479 2.93648 2.95348 2.96473 2.97492 2.99234 3.00710 3.01711 3.02781 3.04136 3.05095 3.06959 3.10516 3.15093 3.16370 3.18289 3.21266 3.21555 3.28010 3.54904 3.62934 -0.1832 0.8399 0.1908 0.8806 -74.8758 -79.2849 -78.1156 4.1110 2.6931 -1.3936 2.5496 -1.8595 -0.6902 4.1110 2.6931 -1.3936 42.7774 -6.3447 0.6104 -2.5327 16.0149 -10.0844 5.0126 1.0375 2.7601 -0.6847 -2686.9344 -651.3115 -306.5880 27.2544 41.9358 3.3052 -9.4804 13.7259 -2.4536 -591.8409 -517.2469 -155.1542 -2.0930 -6.1327 -7.3189 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;24;29;8;9;10;11;12;13;14;15;16;17;22;23;25;26;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5019,-1.0398,-1.0052;-.7715,.032,-.1507;-1.4198,1.4059,-.4632;-2.8374,1.3171,.1936;-2.7986,-.0886,.7424;-2.926,-1.1256,-.3503;-1.3834,-.256,1.2539;-.9822,-2.0089,-.9502;-1.5358,-.7526,-2.067;-1.458,1.6057,-1.5449;-.8532,2.225,.0046;-2.9437,2.0687,.9907;-3.6539,1.4712,-.5264;-3.7345,-.9012,-1.0608;-3.1047,-2.1337,.0562;-1.1527,-1.2663,1.6225;-1.0754,.4862,2.0054;.7646,.0285,-.1843;1.5162,1.1809,-.3872;1.4414,-1.1331,.1828;2.9303,1.1935,.1033;1.0627,2.1135,-.7166;.9381,-2.0845,.4396;3.5922,-.1562,-.1333;2.94,1.4215,1.185;3.5368,1.9713,-.3859;3.8234,-.2751,-1.2096;4.5315,-.2593,.4293;2.7769,-1.2512,.2576; 0.000000 1.553251 0.000000 2.506432 1.550983 0.000000 2.962427 2.457259 1.564814 0.000000 2.374937 2.218427 2.363885 1.509611 0.000000 1.569849 2.453989 2.947831 2.504091 1.511788 0.000000 2.394098 1.558928 2.389903 2.390265 1.514070 2.389388 0.000000 1.100985 2.202039 3.477007 3.976493 3.138728 2.217809 2.844519 0.000000 1.100561 2.207295 2.691623 3.329898 3.150957 2.240354 3.361285 1.769808 0.000000 2.700352 2.211663 1.100716 2.237950 3.146385 3.322939 3.362262 3.693917 2.416567 0.000000 3.478430 2.199937 1.100355 2.190187 3.111515 3.955842 2.827914 4.342100 3.690988 1.774957 0.000000 3.965551 3.188970 2.207984 1.100731 2.176438 3.464406 2.812198 4.923574 4.392231 2.975104 2.316669 0.000000 3.341495 3.243552 2.235870 1.099424 2.185074 2.702594 3.362734 4.407781 3.435827 2.424324 2.948549 1.778494 0.000000 2.237577 3.237076 3.322258 2.701709 2.188111 1.099442 3.361792 2.968889 2.422562 3.420680 4.382900 3.695201 2.433180 0.000000 2.211832 3.190185 3.954388 3.463864 2.178703 1.101564 2.814757 2.352387 2.979499 4.388396 4.906090 4.308042 3.692706 1.778576 0.000000 2.660400 2.230521 3.400309 3.399168 2.206899 2.656360 1.099891 2.683088 3.744752 4.286480 3.859567 3.837903 4.285755 3.741504 2.648730 0.000000 3.402087 2.224273 2.656785 2.660470 2.212449 3.401740 1.100234 3.869032 4.281499 3.742279 2.660074 2.650448 3.745554 4.289201 3.844599 1.795497 0.000000 2.636669 1.536419 2.597467 3.844189 3.683566 3.870402 2.600586 2.790809 3.073500 3.046083 2.734500 4.392572 4.660607 4.676971 4.438961 2.935458 2.896512 0.000000 3.797638 2.570795 2.945606 4.394255 4.637316 5.005410 3.628394 4.090625 3.984261 3.219679 2.618698 4.751569 5.180053 5.688401 5.703993 4.141310 3.594915 1.390703 0.000000 3.175363 2.523039 3.879549 4.930766 4.402489 4.399868 3.145816 2.815014 3.751018 4.346548 4.071113 5.489463 5.766074 5.328238 4.656679 2.969851 3.504075 1.393631 2.384347 0.000000 5.085333 3.888001 4.392025 5.769760 5.905302 6.315093 4.693939 5.164528 5.333204 4.705690 3.922848 6.004823 6.620056 7.082512 6.891582 5.002973 4.490464 2.475937 1.496834 2.763376 0.000000 4.074766 2.831377 2.593834 4.083314 4.678399 5.151266 3.934535 4.607586 4.097554 2.701478 2.050201 4.355254 4.763911 5.676233 6.000243 4.669275 3.824765 2.172398 1.088027 3.390073 2.237492 0.000000 3.021950 2.784048 4.307910 5.087855 4.247110 4.058917 3.065222 2.371620 3.765292 4.826705 4.687194 5.711534 5.887487 5.048185 4.061240 2.537701 3.621352 2.210034 3.417720 1.106580 3.850664 4.356091 0.000000 5.243146 4.367758 5.260193 6.604357 6.450865 6.593487 5.166316 5.002458 5.512798 5.531823 5.044862 6.995140 7.436971 7.422619 6.985365 5.179712 5.174294 2.834100 2.482365 2.383313 1.521733 3.448154 3.330354 0.000000 5.530371 4.182025 4.660970 5.862756 5.950403 6.576817 4.637915 5.631133 5.944277 5.179606 4.053015 5.922362 6.812498 7.415297 7.102937 4.915872 4.203699 2.923646 2.134685 3.126706 1.105563 2.760211 4.105551 2.156975 0.000000 5.902422 4.730434 4.989367 6.433814 6.756715 7.166574 5.644285 6.048248 5.998035 5.140492 4.414609 6.625802 7.209386 7.847151 7.820232 6.042113 5.403350 3.391208 2.169715 3.788340 1.100951 2.500100 4.887208 2.143169 1.768096 0.000000 5.383838 4.725328 5.556526 6.990775 6.906248 6.856901 5.760209 5.115404 5.448343 5.616323 5.440181 7.491932 7.708853 7.585258 7.283978 5.810774 5.908823 3.240366 2.849496 2.889441 2.162817 3.683714 3.784102 1.107189 3.064768 2.409748 0.000000 6.250511 5.342564 6.244064 7.539369 7.338786 7.548065 5.972121 5.946832 6.579285 6.576460 5.945363 7.849478 8.420740 8.423720 7.871782 5.894774 5.871757 3.827423 3.439940 3.220730 2.186496 4.356102 4.030457 1.099773 2.435021 2.574828 1.785332 0.000000 4.466276 3.795338 5.019244 6.174253 5.716033 5.736650 4.392167 4.020424 4.924652 5.417138 5.032463 6.654712 7.027199 6.652756 5.950917 4.159940 4.573134 2.425375 2.814310 1.342809 2.454338 3.899809 2.027076 1.420052 2.833707 3.372847 2.049554 2.022844 0.000000 1.9748778 0.5073174 0.4519710 Grimme-D2 -0.0219160478 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 274 274 274 274 274 MxSgAt= 29 MxSgA2= 29. 0 forward 160.1278 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;24;29;8;9;10;11;12;13;14;15;16;17;22;23;25;26;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6386,-1.1663,-.9836;-1.1568,-.0193,-.0787;-1.4754,1.4475,-.4079;-2.8796,1.3987,.243;-2.6942,-.0696,.6186;-3.0449,-1.2125,-.337;-1.4457,-.3153,1.3646;-1.0211,-2.0758,-.8945;-1.6469,-.8727,-2.0422;-1.4974,1.6253,-1.4924;-.7393,2.1423,.0347;-3.0438,2.0746,1.0974;-3.7004,1.5467,-.4718;-3.854,-.9422,-1.0289;-3.3236,-2.1554,.1603;-1.2603,-1.3408,1.699;-1.1276,.4453,2.0845;1.0554,-.0014,-.3908;1.7214,1.1493,-.5761;1.5739,-1.0948,.1949;2.9772,1.1928,.2735;1.5956,1.8128,-1.4367;1.0385,-1.8718,.746;3.7155,-.1281,-.0199;2.7478,1.2647,1.3496;3.6457,2.0293,.0199;4.0861,-.1164,-1.0588;4.5759,-.2659,.6522;2.9095,-1.2982,.1473; 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;24;29;8;9;10;11;12;13;14;15;16;17;22;23;25;26;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6386,-1.1663,-.9836;-1.1568,-.0193,-.0787;-1.4754,1.4475,-.4079;-2.8797,1.3987,.243;-2.6941,-.0696,.6186;-3.0449,-1.2125,-.337;-1.4457,-.3153,1.3646;-1.0211,-2.0758,-.8945;-1.6469,-.8727,-2.0422;-1.4974,1.6253,-1.4924;-.7393,2.1423,.0347;-3.0438,2.0746,1.0974;-3.7004,1.5467,-.4718;-3.854,-.9422,-1.0289;-3.3236,-2.1554,.1603;-1.2603,-1.3408,1.699;-1.1276,.4453,2.0845;1.0554,-.0014,-.3908;1.7214,1.1493,-.5761;1.5739,-1.0948,.1949;2.9772,1.1928,.2735;1.5956,1.8128,-1.4367;1.0385,-1.8718,.746;3.7155,-.1282,-.0199;2.7478,1.2647,1.3496;3.6457,2.0293,.0199;4.086,-.1164,-1.0588;4.5759,-.2659,.6522;2.9094,-1.2983,.1473; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0218716358 1 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;24;29;8;9;10;11;12;13;14;15;16;17;22;23;25;26;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6626,-1.152,-.9866;-1.2079,.0002,-.0781;-1.4984,1.4703,-.4089;-2.9041,1.4213,.242;-2.7115,-.0503,.6084;-3.0701,-1.1991,-.3394;-1.468,-.2979,1.3663;-1.0397,-2.0575,-.8964;-1.6713,-.8582,-2.0451;-1.5199,1.6486,-1.4932;-.7596,2.1612,.0341;-3.0721,2.0948,1.0976;-3.7237,1.5694,-.4742;-3.8783,-.9288,-1.0326;-3.3515,-2.1403,.1599;-1.2825,-1.3235,1.6995;-1.1504,.4636,2.0851;1.0546,.0167,-.4052;1.7116,1.1687,-.5842;1.5598,-1.0753,.1901;2.9617,1.2124,.2739;1.5895,1.8324,-1.4453;1.0195,-1.8456,.7456;3.6996,-.1096,-.0207;2.7266,1.2827,1.3486;3.6323,2.0484,.0244;4.0704,-.096,-1.0594;4.5594,-.2478,.6517;2.895,-1.2815,.1445; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0218092822 2 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;24;29;8;9;10;11;12;13;14;15;16;17;22;23;25;26;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6683,-1.1559,-.9855;-1.2338,.0012,-.0756;-1.5032,1.4743,-.4057;-2.9108,1.4248,.2449;-2.7141,-.0498,.6035;-3.0772,-1.2043,-.3377;-1.4731,-.2985,1.3696;-1.0409,-2.058,-.8936;-1.6782,-.8637,-2.0444;-1.5245,1.6551,-1.4896;-.7626,2.1614,.039;-3.082,2.0958,1.1018;-3.7289,1.5743,-.473;-3.8847,-.9358,-1.0325;-3.36,-2.1438,.1641;-1.2876,-1.3243,1.7023;-1.1563,.4634,2.088;1.0724,.0165,-.4184;1.7244,1.1694,-.5906;1.5671,-1.0737,.1868;2.9679,1.2128,.2778;1.607,1.8349,-1.4511;1.0215,-1.8379,.7455;3.7059,-.1096,-.0168;2.7249,1.281,1.3508;3.6409,2.0487,.0344;4.0784,-.0945,-1.0549;4.5643,-.2486,.6569;2.9017,-1.2829,.1457; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0217321139 3 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;24;29;8;9;10;11;12;13;14;15;16;17;22;23;25;26;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6755,-1.1587,-.9837;-1.2521,.002,-.0741;-1.5098,1.4771,-.4021;-2.9192,1.4271,.2477;-2.7217,-.0497,.6017;-3.0856,-1.2085,-.3354;-1.4806,-.2988,1.3713;-1.0453,-2.0586,-.8899;-1.6871,-.869,-2.0433;-1.5307,1.6617,-1.4854;-.7683,2.1614,.0452;-3.0926,2.0961,1.1059;-3.7356,1.5788,-.4716;-3.8929,-.943,-1.0318;-3.3681,-2.1469,.1689;-1.2953,-1.3246,1.7039;-1.165,.4634,2.0899;1.0884,.0166,-.433;1.7395,1.1699,-.598;1.5755,-1.0718,.1813;2.9755,1.2126,.2814;1.6278,1.8383,-1.4572;1.0242,-1.8313,.7406;3.7145,-.1099,-.0112;2.7233,1.2785,1.3524;3.6512,2.0486,.0454;4.0912,-.094,-1.0478;4.57,-.2496,.6659;2.9096,-1.2837,.1477; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0216615406 4 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;24;29;8;9;10;11;12;13;14;15;16;17;22;23;25;26;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6829,-1.161,-.9822;-1.2728,.0024,-.0713;-1.5163,1.4793,-.399;-2.9271,1.4293,.2502;-2.7274,-.0495,.5994;-3.0939,-1.2119,-.3336;-1.4878,-.2995,1.3743;-1.0499,-2.0588,-.8882;-1.6947,-.8711,-2.0418;-1.5365,1.6645,-1.4822;-.7733,2.1611,.0487;-3.102,2.097,1.109;-3.7421,1.5816,-.4706;-3.9004,-.9472,-1.0311;-3.3763,-2.1495,.1719;-1.3022,-1.3253,1.7062;-1.1723,.4631,2.0924;1.1052,.0166,-.4476;1.754,1.1704,-.6049;1.5836,-1.0704,.1751;2.9831,1.2129,.2845;1.645,1.8421,-1.4617;1.0267,-1.8266,.7334;3.7228,-.1101,-.0052;2.7234,1.2788,1.3534;3.6602,2.0486,.0524;4.1031,-.0941,-1.0405;4.5752,-.2503,.6753;2.9173,-1.2843,.1501; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0215711262 5 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;24;29;8;9;10;11;12;13;14;15;16;17;22;23;25;26;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6915,-1.1625,-.9798;-1.2792,.0024,-.0711;-1.524,1.4801,-.3954;-2.9363,1.4298,.2526;-2.7391,-.0498,.6011;-3.1031,-1.2142,-.3307;-1.4975,-.2994,1.3744;-1.0584,-2.0599,-.8844;-1.7062,-.8756,-2.0401;-1.5446,1.6702,-1.4777;-.7817,2.1605,.0556;-3.1134,2.0961,1.1124;-3.7504,1.5846,-.4691;-3.9106,-.9537,-1.029;-3.3848,-2.1509,.1773;-1.3133,-1.3253,1.7075;-1.1842,.4628,2.0939;1.1167,.0176,-.4621;1.7701,1.1708,-.6134;1.5918,-1.0681,.1669;2.9915,1.2122,.2872;1.6722,1.8441,-1.4707;1.0297,-1.822,.7227;3.7332,-.1105,.0027;2.7213,1.2755,1.3539;3.6724,2.048,.065;4.1234,-.0949,-1.029;4.5799,-.2514,.6907;2.9251,-1.284,.1523; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0215133453 6 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;24;29;8;9;10;11;12;13;14;15;16;17;22;23;25;26;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6981,-1.1645,-.9789;-1.3045,.0025,-.0662;-1.5297,1.4821,-.3931;-2.9428,1.4316,.2544;-2.7397,-.0495,.5974;-3.1101,-1.2169,-.3294;-1.5027,-.3008,1.3795;-1.0625,-2.0603,-.8851;-1.7118,-.8749,-2.0384;-1.5487,1.6699,-1.4757;-.7861,2.1611,.057;-3.1214,2.0973,1.114;-3.7557,1.5847,-.4687;-3.9168,-.9548,-1.0277;-3.3922,-2.1529,.1792;-1.3181,-1.3268,1.711;-1.189,.4622,2.0977;1.1342,.0181,-.4757;1.7835,1.171,-.6201;1.5982,-1.0671,.1606;2.9978,1.2132,.2898;1.6869,1.8455,-1.4762;1.0307,-1.8192,.7138;3.74,-.1107,.0095;2.7207,1.2776,1.3542;3.6793,2.0484,.0695;4.1359,-.0956,-1.02;4.5817,-.2518,.7028;2.9312,-1.2846,.1538; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0214246077 7 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;24;29;8;9;10;11;12;13;14;15;16;17;22;23;25;26;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7064,-1.1648,-.9765;-1.3021,.002,-.0671;-1.5371,1.4815,-.39;-2.9515,1.4312,.2566;-2.7543,-.0502,.6024;-3.1189,-1.218,-.3264;-1.5123,-.3007,1.3788;-1.0715,-2.061,-.8834;-1.7243,-.8766,-2.0363;-1.5576,1.6728,-1.472;-.7949,2.1608,.0621;-3.1329,2.0969,1.1162;-3.7638,1.5863,-.4674;-3.9266,-.9591,-1.0253;-3.4018,-2.1539,.1831;-1.3293,-1.3267,1.7127;-1.2004,.4612,2.0994;1.1427,.0193,-.4896;1.7989,1.1718,-.6288;1.6055,-1.065,.1515;3.0057,1.2129,.2915;1.7153,1.8478,-1.4858;1.0324,-1.816,.6996;3.7498,-.1112,.0191;2.7187,1.2785,1.3536;3.6918,2.0471,.0793;4.1597,-.097,-1.0049;4.5834,-.2528,.7234;2.9379,-1.2843,.1557; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0213628414 8 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;24;29;8;9;10;11;12;13;14;15;16;17;22;23;25;26;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7137,-1.1665,-.975;-1.3233,.0018,-.0625;-1.5433,1.4828,-.3874;-2.9582,1.4323,.2585;-2.7562,-.0502,.5997;-3.1262,-1.2201,-.3246;-1.5184,-.3019,1.3829;-1.0773,-2.0617,-.8819;-1.7302,-.8777,-2.0348;-1.562,1.674,-1.4695;-.8003,2.1605,.0651;-3.1392,2.0969,1.1186;-3.7695,1.587,-.4663;-3.9334,-.9612,-1.0238;-3.4073,-2.1553,.1861;-1.3349,-1.3281,1.7147;-1.2063,.4609,2.1018;1.1588,.0205,-.5042;1.8135,1.1717,-.6368;1.6116,-1.0633,.1438;3.0122,1.2134,.2942;1.7318,1.8493,-1.4922;1.0335,-1.812,.6906;3.7571,-.1115,.0273;2.7161,1.2784,1.3536;3.6992,2.0475,.0863;4.1726,-.0979,-.9944;4.5854,-.2538,.7364;2.9437,-1.2843,.1576; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0212822803 9 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;24;29;8;9;10;11;12;13;14;15;16;17;22;23;25;26;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7221,-1.1673,-.9727;-1.3298,.0012,-.0611;-1.5506,1.4824,-.3844;-2.9664,1.4325,.261;-2.7675,-.0506,.6027;-3.1352,-1.2212,-.3225;-1.5276,-.3026,1.3843;-1.0854,-2.0623,-.8797;-1.7385,-.8788,-2.0326;-1.5688,1.6744,-1.4663;-.8071,2.1596,.0682;-3.1477,2.0971,1.1212;-3.7768,1.5887,-.4647;-3.942,-.9631,-1.0225;-3.4163,-2.1565,.1883;-1.3435,-1.3287,1.7168;-1.215,.4596,2.104;1.1714,.0214,-.521;1.8301,1.1724,-.6456;1.6192,-1.0612,.1339;3.02,1.2134,.2969;1.7539,1.8541,-1.4985;1.0347,-1.8072,.6777;3.766,-.1119,.0364;2.714,1.2793,1.3534;3.7091,2.0472,.0949;4.1878,-.0987,-.9826;4.5894,-.2551,.751;2.9505,-1.2841,.1613; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0212055278 10 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;24;29;8;9;10;11;12;13;14;15;16;17;22;23;25;26;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7301,-1.1689,-.9706;-1.3442,.0005,-.0576;-1.5573,1.4827,-.3814;-2.9739,1.4333,.2635;-2.7734,-.0508,.6022;-3.1437,-1.2227,-.3206;-1.5357,-.3039,1.3877;-1.093,-2.0636,-.8778;-1.7466,-.88,-2.0304;-1.5753,1.6748,-1.4633;-.8131,2.1588,.0713;-3.1559,2.0971,1.1241;-3.7834,1.5901,-.4629;-3.9499,-.9646,-1.0213;-3.4255,-2.1574,.1908;-1.3522,-1.3302,1.7194;-1.2235,.4585,2.1071;1.1867,.0225,-.5375;1.846,1.173,-.6544;1.6262,-1.0591,.1245;3.027,1.2136,.2993;1.7767,1.8561,-1.5068;1.0356,-1.8032,.6643;3.7742,-.1123,.0454;2.7113,1.2796,1.3529;3.7183,2.0469,.1033;4.2043,-.1001,-.9705;4.5915,-.2558,.7668;2.9566,-1.2837,.1645; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0211253809 11 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;24;29;8;9;10;11;12;13;14;15;16;17;22;23;25;26;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7386,-1.1697,-.9682;-1.35,-.0006,-.0554;-1.5643,1.4818,-.3783;-2.9814,1.4331,.2659;-2.7829,-.0513,.6048;-3.1526,-1.2231,-.3185;-1.5448,-.3051,1.3898;-1.1024,-2.0651,-.8759;-1.755,-.8808,-2.0279;-1.582,1.6744,-1.4601;-.8203,2.1582,.0745;-3.1636,2.0966,1.1267;-3.7903,1.591,-.461;-3.9585,-.9652,-1.0196;-3.4347,-2.1577,.193;-1.3618,-1.3316,1.7218;-1.2329,.4567,2.1101;1.1987,.0241,-.5545;1.8627,1.1734,-.6644;1.6328,-1.0567,.1135;3.0342,1.2139,.3015;1.8015,1.8585,-1.5158;1.036,-1.7998,.6481;3.7829,-.1126,.056;2.7076,1.2807,1.3518;3.7279,2.0467,.1122;4.2229,-.1018,-.9556;4.5928,-.2565,.7857;2.9624,-1.2828,.168; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0210489062 12 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;24;29;8;9;10;11;12;13;14;15;16;17;22;23;25;26;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7464,-1.1713,-.966;-1.3624,-.0017,-.0518;-1.5704,1.4816,-.3751;-2.9882,1.4335,.2685;-2.7892,-.0517,.6053;-3.161,-1.2242,-.3167;-1.5527,-.3069,1.3932;-1.1104,-2.0669,-.8741;-1.7626,-.8818,-2.0255;-1.5876,1.6743,-1.4569;-.8262,2.1574,.0779;-3.1711,2.0965,1.1296;-3.7964,1.5921,-.4591;-3.9662,-.9658,-1.0184;-3.4442,-2.1583,.1951;-1.3706,-1.3335,1.7248;-1.2412,.4548,2.1137;1.2134,.0258,-.5718;1.8792,1.174,-.6743;1.6391,-1.0543,.1034;3.0407,1.2146,.3036;1.826,1.8603,-1.5253;1.036,-1.7956,.6335;3.7903,-.1128,.0664;2.7037,1.2826,1.3503;3.737,2.0466,.1203;4.2405,-.1035,-.9407;4.5924,-.2572,.8043;2.9675,-1.2822,.1711; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0209726045 13 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;24;29;8;9;10;11;12;13;14;15;16;17;22;23;25;26;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7544,-1.1723,-.9634;-1.3684,-.0032,-.0492;-1.5765,1.4804,-.3718;-2.9949,1.4332,.271;-2.7979,-.0523,.6079;-3.1695,-1.2244,-.3146;-1.5614,-.3086,1.3957;-1.1195,-2.0687,-.8719;-1.7704,-.8826,-2.0229;-1.5933,1.6734,-1.4535;-.8324,2.1561,.0814;-3.1778,2.096,1.1323;-3.8025,1.5929,-.457;-3.9743,-.9658,-1.0168;-3.4533,-2.1584,.197;-1.3802,-1.3354,1.7275;-1.25,.4526,2.1169;1.226,.0278,-.5892;1.8961,1.1747,-.6851;1.6448,-1.0517,.0919;3.0471,1.2152,.3053;1.852,1.8617,-1.5361;1.0351,-1.7917,.6161;3.7979,-.1132,.078;2.6983,1.2847,1.3483;3.7462,2.0464,.129;4.26,-.1056,-.9237;4.5911,-.2578,.8257;2.9721,-1.2813,.1745; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0208990696 14 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;24;29;8;9;10;11;12;13;14;15;16;17;22;23;25;26;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7618,-1.1741,-.9611;-1.3806,-.0046,-.0455;-1.5817,1.4799,-.3684;-3.0009,1.4337,.2738;-2.8041,-.0528,.6085;-3.1776,-1.2256,-.3129;-1.569,-.3106,1.3993;-1.1271,-2.0707,-.8696;-1.7774,-.884,-2.0204;-1.598,1.6731,-1.45;-.8371,2.1546,.0851;-3.1844,2.0959,1.1354;-3.8076,1.5945,-.455;-3.9816,-.9664,-1.0157;-3.4627,-2.1591,.1989;-1.3888,-1.3376,1.7306;-1.2579,.4503,2.1207;1.2414,.0297,-.6072;1.9126,1.1757,-.6956;1.6504,-1.049,.0815;3.0528,1.2161,.3073;1.8772,1.8637,-1.5463;1.0339,-1.7867,.6013;3.804,-.1134,.0887;2.6932,1.2871,1.3463;3.7547,2.0463,.1374;4.2763,-.1074,-.9081;4.5891,-.2583,.8444;2.9762,-1.2807,.1777; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0208270837 15 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;24;29;8;9;10;11;12;13;14;15;16;17;22;23;25;26;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7695,-1.1752,-.9583;-1.385,-.0066,-.0428;-1.587,1.4781,-.3649;-3.0067,1.4334,.2764;-2.8124,-.0534,.6113;-3.1857,-1.2256,-.3108;-1.5775,-.3126,1.4019;-1.1363,-2.0729,-.867;-1.7845,-.885,-2.0176;-1.6028,1.6717,-1.4465;-.8422,2.1524,.0889;-3.19,2.0954,1.1382;-3.8129,1.5955,-.4527;-3.9892,-.966,-1.0141;-3.4717,-2.1589,.2009;-1.3986,-1.3399,1.7333;-1.2664,.4477,2.124;1.2538,.032,-.6251;1.9294,1.1767,-.7068;1.6553,-1.0461,.0692;3.0583,1.2168,.3087;1.9043,1.8646,-1.558;1.0319,-1.7824,.5825;3.8107,-.1137,.1012;2.6864,1.2896,1.3435;3.7631,2.0461,.1462;4.2965,-.1099,-.8895;4.5857,-.2588,.8679;2.9796,-1.2795,.1813; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0207574992 16 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;24;29;8;9;10;11;12;13;14;15;16;17;22;23;25;26;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7765,-1.1773,-.9558;-1.3961,-.0083,-.0388;-1.5913,1.4774,-.3612;-3.0118,1.4338,.2793;-2.8178,-.0539,.612;-3.1935,-1.2265,-.3092;-1.5849,-.3151,1.4056;-1.1439,-2.0754,-.8648;-1.7908,-.8865,-2.015;-1.6064,1.6711,-1.4427;-.846,2.1508,.0929;-3.1956,2.0951,1.1415;-3.817,1.5971,-.4506;-3.996,-.9659,-1.0132;-3.4811,-2.1594,.2025;-1.4073,-1.3427,1.7366;-1.2739,.4448,2.1282;1.2687,.0343,-.6441;1.9463,1.1777,-.7182;1.66,-1.043,.0583;3.0634,1.218,.3108;1.9305,1.8665,-1.5689;1.0295,-1.777,.5665;3.8156,-.1139,.1125;2.6799,1.2924,1.341;3.771,2.046,.1551;4.3106,-.1117,-.873;4.5825,-.2593,.8862;2.9824,-1.2786,.1852; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0206918834 17 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;24;29;8;9;10;11;12;13;14;15;16;17;22;23;25;26;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7836,-1.1786,-.9529;-1.3988,-.0108,-.0358;-1.5955,1.475,-.3576;-3.0165,1.4332,.2819;-2.8255,-.0546,.6151;-3.201,-1.2261,-.3073;-1.5931,-.3175,1.4085;-1.153,-2.0782,-.862;-1.797,-.8875,-2.0119;-1.6097,1.669,-1.439;-.85,2.148,.097;-3.1998,2.0945,1.1442;-3.821,1.5981,-.4484;-4.0029,-.9647,-1.0118;-3.49,-2.1587,.2041;-1.4172,-1.3454,1.7397;-1.282,.4416,2.1319;1.2803,.0371,-.6619;1.9628,1.1787,-.7299;1.6637,-1.0396,.0454;3.0678,1.2191,.3113;1.9582,1.8665,-1.5816;1.0265,-1.7725,.5465;3.8211,-.1142,.1264;2.6719,1.2966,1.3366;3.7785,2.0458,.1627;4.3337,-.1152,-.8514;4.5752,-.2596,.9146;2.984,-1.2771,.1881; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0206292060 18 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;24;29;8;9;10;11;12;13;14;15;16;17;22;23;25;26;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7899,-1.1808,-.9505;-1.4097,-.0129,-.0317;-1.5985,1.4741,-.3535;-3.0204,1.4337,.2849;-2.8302,-.0553,.6157;-3.2082,-1.2271,-.3058;-1.5997,-.3205,1.4124;-1.1602,-2.0809,-.8597;-1.8024,-.889,-2.0093;-1.6118,1.6682,-1.4349;-.8524,2.1458,.1014;-3.2042,2.0943,1.1477;-3.8239,1.6,-.4462;-4.0089,-.9642,-1.0112;-3.4993,-2.1592,.2053;-1.4255,-1.3488,1.743;-1.2887,.438,2.1363;1.2954,.0396,-.6822;1.9796,1.18,-.7419;1.6675,-1.0362,.0344;3.072,1.2203,.314;1.9854,1.8685,-1.5933;1.0224,-1.7663,.53;3.824,-.1143,.1369;2.6633,1.2985,1.3345;3.7859,2.0459,.1734;4.3403,-.1165,-.8365;4.5722,-.2599,.9271;2.9859,-1.2761,.1937; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0205751666 19 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;24;29;8;9;10;11;12;13;14;15;16;17;22;23;25;26;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7958,-1.1824,-.9472;-1.409,-.0159,-.0285;-1.6008,1.4711,-.3497;-3.0232,1.4329,.2873;-2.8362,-.0559,.6185;-3.2147,-1.2262,-.304;-1.6073,-.3233,1.4155;-1.1689,-2.0846,-.8563;-1.8072,-.8906,-2.006;-1.6128,1.6657,-1.4309;-.8546,2.1422,.1062;-3.2066,2.0933,1.1503;-3.826,1.601,-.4442;-4.0146,-.9622,-1.0099;-3.5078,-2.1578,.2069;-1.4357,-1.3521,1.7462;-1.2963,.4341,2.1406;1.3045,.043,-.6972;1.9947,1.1805,-.7539;1.6695,-1.0323,.0217;3.0744,1.222,.3124;2.0132,1.8656,-1.6075;1.0195,-1.762,.51;3.8286,-.1145,.1534;2.654,1.3056,1.3269;3.7907,2.0458,.1779;4.3748,-.1215,-.8088;4.5572,-.2595,.9687;2.9844,-1.274,.1931; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0205309340 20 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;24;29;8;9;10;11;12;13;14;15;16;17;22;23;25;26;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8012,-1.1843,-.9453;-1.4169,-.0186,-.0248;-1.6018,1.4695,-.3455;-3.0249,1.4331,.2907;-2.8398,-.0568,.62;-3.2207,-1.2263,-.303;-1.612,-.327,1.4188;-1.1759,-2.0876,-.8552;-1.8112,-.8913,-2.0038;-1.6129,1.6642,-1.4268;-.8547,2.1393,.1105;-3.2079,2.0931,1.1541;-3.8268,1.603,-.4414;-4.0193,-.9599,-1.0093;-3.516,-2.1576,.207;-1.4423,-1.3563,1.7489;-1.3005,.4295,2.1447;1.3172,.0455,-.7187;2.0098,1.1821,-.7666;1.671,-1.0291,.0101;3.077,1.2238,.3155;2.0389,1.8672,-1.6205;1.0117,-1.7567,.4912;3.8285,-.1142,.1634;2.6427,1.309,1.3252;3.7973,2.0462,.1882;4.3693,-.1222,-.7948;4.5545,-.2592,.9725;2.9854,-1.2729,.2021; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0204812018 21 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;24;29;8;9;10;11;12;13;14;15;16;17;22;23;25;26;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8063,-1.1874,-.9421;-1.4212,-.0222,-.0205;-1.6016,1.4668,-.3414;-3.0256,1.4335,.2931;-2.8439,-.0572,.6212;-3.227,-1.2261,-.3017;-1.6187,-.3308,1.4228;-1.1835,-2.0924,-.8512;-1.8149,-.8942,-2.0006;-1.6109,1.662,-1.4224;-.8537,2.1346,.116;-3.2083,2.0928,1.1572;-3.8263,1.6061,-.4396;-4.024,-.9576,-1.0093;-3.5261,-2.1566,.2078;-1.4521,-1.3608,1.7523;-1.3068,.4243,2.1497;1.3293,.0487,-.7342;2.0255,1.1825,-.7789;1.6729,-1.0244,-.0003;3.078,1.2259,.3144;2.0677,1.8646,-1.6345;1.0094,-1.7496,.4757;3.8302,-.1137,.1782;2.6319,1.3138,1.3174;3.801,2.047,.1961;4.3996,-.126,-.7697;4.5375,-.2583,1.0115;2.982,-1.2705,.2009; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0204526772 22 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;24;29;8;9;10;11;12;13;14;15;16;17;22;23;25;26;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8112,-1.1887,-.94;-1.4211,-.0259,-.0176;-1.6009,1.4635,-.3365;-3.0255,1.4329,.2967;-2.8482,-.0582,.6244;-3.2324,-1.2247,-.3009;-1.6236,-.3353,1.4255;-1.1911,-2.0956,-.8497;-1.8176,-.8946,-1.9982;-1.6087,1.6597,-1.4174;-.8521,2.1299,.1217;-3.2073,2.0923,1.1609;-3.825,1.6078,-.4368;-4.0281,-.9542,-1.0088;-3.5331,-2.1552,.2075;-1.4592,-1.3657,1.7547;-1.3106,.4188,2.1532;1.338,.0515,-.7559;2.0389,1.1844,-.7917;1.6721,-1.0207,-.0146;3.0793,1.228,.3148;2.0893,1.8676,-1.6455;.999,-1.7434,.4548;3.83,-.1138,.1911;2.6212,1.3218,1.3126;3.8045,2.0467,.1996;4.4011,-.1295,-.751;4.5309,-.2575,1.024;2.9807,-1.2687,.2108; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0204136303 23 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;24;29;8;9;10;11;12;13;14;15;16;17;22;23;25;26;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8154,-1.192,-.9375;-1.429,-.03,-.0122;-1.5981,1.4609,-.3317;-3.0239,1.4339,.2995;-2.8497,-.0586,.6244;-3.2378,-1.2245,-.3003;-1.6289,-.3402,1.4301;-1.1981,-2.1008,-.8476;-1.8199,-.8963,-1.9953;-1.6037,1.6572,-1.4125;-.848,2.1246,.1279;-3.2054,2.0924,1.1644;-3.8218,1.6118,-.435;-4.0317,-.9508,-1.0093;-3.5426,-2.1541,.2074;-1.4683,-1.3717,1.7581;-1.3151,.4122,2.159;1.3519,.0542,-.7723;2.0533,1.1845,-.8056;1.6736,-1.0158,-.0225;3.0785,1.2305,.3147;2.1179,1.8631,-1.6632;.9957,-1.7359,.441;3.8282,-.1124,.2047;2.6053,1.3261,1.3055;3.8084,2.0485,.2105;4.4199,-.1313,-.7275;4.513,-.2551,1.055;2.9757,-1.2662,.2103; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0203910613 24 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;24;29;8;9;10;11;12;13;14;15;16;17;22;23;25;26;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8201,-1.1934,-.9354;-1.4257,-.0342,-.0098;-1.5956,1.4571,-.3264;-3.0223,1.4337,.3029;-2.8544,-.0593,.6278;-3.2432,-1.2224,-.2999;-1.6341,-.3451,1.4325;-1.206,-2.1046,-.8454;-1.8222,-.8974,-1.993;-1.5991,1.6553,-1.4069;-.8444,2.1186,.1349;-3.2027,2.0921,1.1681;-3.8186,1.6151,-.4326;-4.0354,-.9464,-1.0098;-3.5508,-2.1518,.2065;-1.4767,-1.3772,1.7601;-1.3189,.4056,2.1627;1.3588,.0561,-.793;2.0653,1.1863,-.8166;1.6718,-1.0126,-.0378;3.0786,1.2331,.3133;2.1377,1.8656,-1.6718;.9859,-1.7298,.4205;3.8275,-.112,.2175;2.5989,1.3349,1.2986;3.8084,2.0488,.2102;4.4274,-.136,-.7074;4.5027,-.2528,1.0729;2.974,-1.2638,.2204; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0203643099 25 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;24;29;8;9;10;11;12;13;14;15;16;17;22;23;25;26;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8233,-1.1963,-.9332;-1.4323,-.0386,-.0043;-1.5912,1.4542,-.3209;-3.019,1.4348,.3061;-2.855,-.0596,.6279;-3.2479,-1.2211,-.3003;-1.6385,-.3508,1.4369;-1.2128,-2.1097,-.843;-1.8226,-.8988,-1.9904;-1.592,1.6529,-1.4013;-.8386,2.1126,.1421;-3.1986,2.0923,1.1721;-3.8135,1.6196,-.4302;-4.0376,-.9407,-1.0112;-3.5603,-2.1497,.2045;-1.4854,-1.384,1.763;-1.3224,.398,2.1685;1.3719,.0582,-.809;2.078,1.1856,-.8324;1.6729,-1.008,-.0444;3.076,1.236,.3132;2.1625,1.8616,-1.69;.9809,-1.7236,.4062;3.8241,-.11,.2313;2.5749,1.3413,1.2917;3.8114,2.0509,.2212;4.4384,-.1359,-.6845;4.4861,-.2496,1.0983;2.9681,-1.2614,.2205; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0219601640 1 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;24;29;8;9;10;11;12;13;14;15;16;17;22;23;25;26;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6542,-1.1436,-.9872;-1.1453,-.0017,-.0858;-1.4919,1.4619,-.4135;-2.8948,1.4132,.2375;-2.7163,-.0518,.6222;-3.0592,-1.1887,-.3411;-1.463,-.2956,1.3563;-1.042,-2.0569,-.8991;-1.6621,-.85,-2.0458;-1.5144,1.6391,-1.4981;-.7586,2.1605,.0288;-3.055,2.0915,1.0906;-3.7166,1.5611,-.4759;-3.8692,-.9184,-1.0318;-3.3352,-2.1334,.1542;-1.2777,-1.3209,1.692;-1.1443,.464,2.0773;1.0167,.0176,-.3829;1.6918,1.1669,-.5746;1.5484,-1.0772,.1931;2.9531,1.2104,.2665;1.5621,1.8304,-1.4346;1.0179,-1.8609,.7398;3.692,-.1096,-.0257;2.7294,1.2837,1.344;3.6196,2.0473,.0089;4.0621,-.0996,-1.0647;4.5528,-.247,.6462;2.8844,-1.2779,.1436; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0219743076 2 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;24;29;8;9;10;11;12;13;14;15;16;17;22;23;25;26;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6535,-1.1408,-.9868;-1.1143,-.0018,-.0922;-1.4918,1.4594,-.4144;-2.894,1.4103,.2364;-2.7311,-.0529,.6319;-3.058,-1.1853,-.3408;-1.4637,-.2943,1.3504;-1.0459,-2.0563,-.8967;-1.6597,-.8479,-2.0456;-1.5131,1.6367,-1.499;-.7635,2.1605,.0297;-3.047,2.0893,1.0894;-3.7155,1.56,-.4763;-3.8676,-.9162,-1.032;-3.3273,-2.1314,.1537;-1.2771,-1.3195,1.6865;-1.144,.465,2.0719;.9959,.0165,-.3782;1.693,1.1691,-.5736;1.549,-1.0792,.1932;2.9538,1.2088,.2628;1.5412,1.8469,-1.4184;1.0184,-1.8748,.7238;3.6922,-.11,-.0257;2.7272,1.2836,1.3401;3.6185,2.0463,.0043;4.0599,-.1009,-1.066;4.5547,-.246,.6441;2.8847,-1.2767,.1463; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0219754906 3 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;24;29;8;9;10;11;12;13;14;15;16;17;22;23;25;26;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6525,-1.138,-.9862;-1.0825,-.0018,-.0994;-1.4915,1.4568,-.4152;-2.8937,1.407,.2356;-2.7485,-.0542,.6424;-3.0572,-1.1819,-.3401;-1.4642,-.2928,1.344;-1.0501,-2.0555,-.8934;-1.6595,-.8481,-2.0458;-1.5131,1.6372,-1.4992;-.7696,2.1603,.032;-3.0419,2.0871,1.0887;-3.7155,1.5609,-.4762;-3.8676,-.9168,-1.0323;-3.3218,-2.1297,.1539;-1.2783,-1.3182,1.6826;-1.1459,.4655,2.068;.9771,.0152,-.3736;1.6941,1.1704,-.5734;1.5495,-1.0801,.1926;2.9547,1.2075,.2597;1.5283,1.862,-1.404;1.0194,-1.884,.7103;3.6929,-.1104,-.0257;2.7248,1.2831,1.337;3.62,2.0452,.0031;4.0602,-.1018,-1.0662;4.557,-.2451,.643;2.885,-1.2757,.1486; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0219764013 4 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;24;29;8;9;10;11;12;13;14;15;16;17;22;23;25;26;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.651,-1.1349,-.9856;-1.0506,-.0015,-.1069;-1.4908,1.4539,-.416;-2.8934,1.4033,.2349;-2.7663,-.0555,.6531;-3.0564,-1.1782,-.3391;-1.4647,-.2912,1.337;-1.0543,-2.0555,-.8907;-1.6596,-.8489,-2.0463;-1.5132,1.6383,-1.4994;-.7756,2.161,.0344;-3.0368,2.0852,1.0876;-3.7152,1.5621,-.4763;-3.8673,-.9179,-1.0328;-3.3163,-2.1283,.1535;-1.2795,-1.3165,1.6793;-1.148,.4654,2.0646;.9588,.0141,-.3685;1.6945,1.171,-.5732;1.5496,-1.0805,.1916;2.9555,1.2062,.2568;1.5175,1.8748,-1.3908;1.0206,-1.8918,.6985;3.6936,-.1107,-.0257;2.7227,1.2825,1.3341;3.6212,2.0441,.0021;4.0608,-.1029,-1.0664;4.5586,-.2443,.6423;2.8851,-1.2746,.1506; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0219797410 5 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;24;29;8;9;10;11;12;13;14;15;16;17;22;23;25;26;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.649,-1.1315,-.9848;-1.0189,-.0012,-.1143;-1.4896,1.4506,-.4169;-2.8931,1.3992,.2343;-2.7835,-.0568,.6639;-3.0555,-1.1742,-.3378;-1.4651,-.2895,1.3297;-1.059,-2.0561,-.8886;-1.6596,-.8499,-2.047;-1.5133,1.6398,-1.4997;-.7822,2.1628,.0367;-3.0313,2.0834,1.086;-3.7144,1.5632,-.4766;-3.8666,-.9189,-1.0336;-3.3102,-2.1269,.1526;-1.2806,-1.3144,1.6762;-1.1499,.465,2.0613;.9406,.0131,-.3627;1.6942,1.171,-.5731;1.5493,-1.0808,.1905;2.9562,1.2048,.254;1.5066,1.8872,-1.3773;1.0219,-1.8995,.6868;3.6945,-.111,-.0258;2.7209,1.2817,1.331;3.6217,2.043,.0006;4.0614,-.1043,-1.0665;4.5599,-.2436,.6417;2.8849,-1.2733,.1525; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0219867762 6 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;24;29;8;9;10;11;12;13;14;15;16;17;22;23;25;26;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6464,-1.1277,-.984;-.9874,-.0007,-.1217;-1.4879,1.447,-.4179;-2.8927,1.3948,.2337;-2.7997,-.0583,.6745;-3.0545,-1.1699,-.3365;-1.4654,-.2877,1.3219;-1.0644,-2.0572,-.8869;-1.6597,-.8512,-2.0477;-1.5134,1.6415,-1.4999;-.7892,2.1654,.0388;-3.0253,2.082,1.084;-3.7133,1.5643,-.477;-3.8656,-.9198,-1.0345;-3.3037,-2.1256,.151;-1.2812,-1.3119,1.6729;-1.1517,.4641,2.0579;.9222,.0124,-.3562;1.6929,1.1705,-.5729;1.5485,-1.0809,.1891;2.9568,1.2031,.2511;1.4949,1.8995,-1.3628;1.0235,-1.9076,.6749;3.6954,-.1112,-.0259;2.7194,1.2808,1.3278;3.6217,2.042,-.0017;4.0621,-.1061,-1.0667;4.5611,-.2429,.6414;2.8843,-1.2718,.1545; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0219987834 7 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;24;29;8;9;10;11;12;13;14;15;16;17;22;23;25;26;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6432,-1.1235,-.9832;-.9562,-.0002,-.1288;-1.4857,1.4431,-.419;-2.8922,1.3899,.2331;-2.8146,-.0598,.685;-3.0533,-1.1653,-.3349;-1.4657,-.2858,1.3137;-1.0703,-2.0586,-.8858;-1.6597,-.8524,-2.0486;-1.5135,1.6432,-1.5002;-.7969,2.1689,.0406;-3.0187,2.0808,1.0813;-3.7119,1.5652,-.4776;-3.864,-.9206,-1.0354;-3.2966,-2.1244,.1489;-1.2814,-1.309,1.6694;-1.1533,.4631,2.0542;.9036,.012,-.3488;1.6906,1.1694,-.5725;1.5469,-1.081,.1876;2.9571,1.2013,.2479;1.4821,1.9119,-1.347;1.0252,-1.9161,.6623;3.6964,-.1116,-.0261;2.7184,1.2799,1.3245;3.621,2.0409,-.0048;4.0629,-.1084,-1.067;4.5622,-.2423,.6411;2.8834,-1.2699,.1565; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0220172573 8 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;24;29;8;9;10;11;12;13;14;15;16;17;22;23;25;26;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6392,-1.1189,-.9824;-.9257,.0005,-.1357;-1.4828,1.4388,-.4203;-2.8916,1.3847,.2325;-2.828,-.0613,.6952;-3.0517,-1.1604,-.3332;-1.4655,-.2837,1.3051;-1.0765,-2.0603,-.8851;-1.6595,-.8535,-2.0494;-1.5136,1.6449,-1.5005;-.8049,2.1729,.042;-3.0117,2.0798,1.0781;-3.7101,1.5657,-.4784;-3.862,-.921,-1.0364;-3.289,-2.1233,.146;-1.281,-1.3059,1.6654;-1.1544,.4619,2.0502;.885,.0117,-.3403;1.687,1.1676,-.5717;1.5445,-1.0812,.1858;2.9572,1.1993,.2443;1.4678,1.9242,-1.3295;1.027,-1.9252,.6492;3.6974,-.1119,-.0265;2.7179,1.2789,1.3209;3.6195,2.0398,-.0089;4.064,-.1113,-1.0673;4.5632,-.2418,.641;2.8819,-1.2676,.1585; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0220439999 9 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;24;29;8;9;10;11;12;13;14;15;16;17;22;23;25;26;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6342,-1.1138,-.9817;-.8961,.0014,-.1421;-1.4793,1.4341,-.4219;-2.8906,1.3789,.2318;-2.8398,-.0629,.705;-3.0498,-1.1551,-.3313;-1.4649,-.2816,1.2962;-1.0828,-2.0619,-.885;-1.6589,-.8543,-2.0502;-1.5135,1.6463,-1.5011;-.8131,2.1773,.043;-3.0042,2.079,1.0743;-3.7078,1.5654,-.4794;-3.8594,-.9207,-1.0373;-3.2808,-2.1222,.1424;-1.2798,-1.3027,1.6609;-1.1551,.4609,2.0458;.8664,.0118,-.3308;1.6819,1.1652,-.5704;1.5412,-1.0814,.1839;2.9568,1.197,.2402;1.4513,1.9367,-1.3097;1.0286,-1.935,.6351;3.6984,-.1123,-.027;2.7181,1.2779,1.317;3.617,2.0387,-.0144;4.0653,-.1148,-1.0676;4.5638,-.2412,.6411;2.8798,-1.2649,.1607; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0220810875 10 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;24;29;8;9;10;11;12;13;14;15;16;17;22;23;25;26;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6283,-1.1081,-.981;-.868,.0025,-.148;-1.4749,1.4291,-.4239;-2.8893,1.3726,.231;-2.8496,-.0645,.7142;-3.0472,-1.1495,-.3294;-1.4634,-.2794,1.2872;-1.0886,-2.0631,-.8852;-1.6575,-.8542,-2.051;-1.513,1.6471,-1.5019;-.8213,2.182,.0434;-2.9963,2.0783,1.0697;-3.7051,1.5641,-.4807;-3.856,-.9196,-1.0381;-3.2718,-2.1211,.1381;-1.2775,-1.2993,1.6556;-1.1548,.46,2.0409;.8482,.0121,-.3201;1.675,1.162,-.5684;1.5368,-1.0819,.1817;2.9559,1.1944,.2354;1.4317,1.9492,-1.2871;1.0299,-1.9456,.62;3.6992,-.1129,-.0278;2.7192,1.2771,1.3126;3.6131,2.0377,-.0217;4.0669,-.1192,-1.0681;4.564,-.2408,.6414;2.8768,-1.2616,.163; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0221309296 11 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;24;29;8;9;10;11;12;13;14;15;16;17;22;23;25;26;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.621,-1.1018,-.9806;-.8427,.0038,-.1532;-1.4695,1.4238,-.4263;-2.8873,1.3658,.23;-2.8569,-.0661,.7228;-3.0438,-1.1434,-.3275;-1.4607,-.2771,1.2782;-1.0932,-2.0635,-.8858;-1.6549,-.8529,-2.0518;-1.5116,1.6469,-1.5033;-.829,2.1864,.043;-2.9878,2.0776,1.0643;-3.7017,1.5614,-.4824;-3.8516,-.9173,-1.0386;-3.2621,-2.1198,.1329;-1.2735,-1.296,1.6495;-1.1532,.4594,2.0354;.8309,.0127,-.3079;1.666,1.1582,-.5653;1.5312,-1.0828,.1795;2.9543,1.1915,.2296;1.4076,1.9622,-1.2602;1.0303,-1.9572,.6034;3.6997,-.1135,-.0289;2.7214,1.2766,1.3076;3.6075,2.0366,-.0316;4.0689,-.1249,-1.0687;4.5633,-.2403,.6421;2.8726,-1.2578,.1655; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0221952328 12 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;24;29;8;9;10;11;12;13;14;15;16;17;22;23;25;26;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6124,-1.0949,-.9805;-.8218,.0055,-.1574;-1.4633,1.4184,-.4293;-2.8843,1.3587,.2285;-2.8611,-.0677,.7306;-3.039,-1.137,-.3258;-1.4564,-.2748,1.2696;-1.0955,-2.0625,-.8869;-1.6504,-.8497,-2.0526;-1.509,1.6452,-1.5055;-.8354,2.1902,.0416;-2.979,2.0769,1.0579;-3.6977,1.5566,-.4846;-3.8459,-.9133,-1.0389;-3.2514,-2.1184,.1268;-1.267,-1.2929,1.6427;-1.1493,.4594,2.0295;.8157,.0135,-.2946;1.6546,1.1539,-.5604;1.5244,-1.0845,.1774;2.9517,1.1884,.2224;1.3778,1.9757,-1.2275;1.0294,-1.97,.5849;3.6993,-.1144,-.0306;2.7251,1.277,1.3016;3.5999,2.0355,-.045;4.0708,-.1324,-1.0694;4.5612,-.2396,.643;2.8671,-1.2534,.1683; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0222723600 13 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;24;29;8;9;10;11;12;13;14;15;16;17;22;23;25;26;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6028,-1.0875,-.981;-.8067,.0074,-.1603;-1.4567,1.4133,-.4329;-2.8802,1.3518,.2265;-2.8617,-.0693,.7372;-3.0327,-1.1309,-.3248;-1.4503,-.2726,1.2623;-1.0943,-2.0595,-.8886;-1.6434,-.8441,-2.0534;-1.5049,1.6415,-1.5088;-.8393,2.1927,.0388;-2.9705,2.0764,1.0506;-3.693,1.5494,-.4873;-3.8387,-.9074,-1.0389;-3.2402,-2.1169,.1197;-1.2574,-1.2901,1.6355;-1.1424,.46,2.0235;.8036,.0146,-.2807;1.641,1.1496,-.5534;1.5167,-1.0873,.1757;2.9481,1.1856,.2137;1.3423,1.9892,-1.1887;1.0267,-1.9834,.5653;3.6974,-.1156,-.0329;2.7307,1.2793,1.2945;3.5903,2.0343,-.0627;4.0719,-.1416,-1.0706;4.5572,-.2386,.644;2.8601,-1.2491,.1714; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0223555082 14 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;24;29;8;9;10;11;12;13;14;15;16;17;22;23;25;26;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.593,-1.0803,-.9821;-.7972,.0095,-.1618;-1.4503,1.4091,-.437;-2.8751,1.3458,.2239;-2.8584,-.0708,.7423;-3.0248,-1.1256,-.3248;-1.4428,-.2708,1.2571;-1.0891,-2.0547,-.8914;-1.6341,-.836,-2.0542;-1.4995,1.636,-1.5131;-.8401,2.1937,.0345;-2.963,2.0762,1.0429;-3.688,1.5404,-.4906;-3.8303,-.8999,-1.0388;-3.2292,-2.1154,.1119;-1.2453,-1.2878,1.6292;-1.1327,.4611,2.0182;.7944,.0155,-.2674;1.6259,1.1463,-.5441;1.5088,-1.0914,.1747;2.9437,1.1837,.2038;1.3042,2.0015,-1.1456;1.0223,-1.9965,.5466;3.6936,-.117,-.0359;2.7383,1.2849,1.2867;3.5798,2.0329,-.0846;4.0705,-.152,-1.0724;4.5512,-.2372,.6441;2.8522,-1.2455,.175; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0224357143 15 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;24;29;8;9;10;11;12;13;14;15;16;17;22;23;25;26;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5833,-1.0737,-.9838;-.7912,.0114,-.162;-1.4447,1.4059,-.4412;-2.8694,1.341,.221;-2.852,-.0723,.7459;-3.0158,-1.1213,-.3258;-1.4345,-.2693,1.254;-1.0811,-2.0491,-.8956;-1.6239,-.8264,-2.0553;-1.4937,1.6295,-1.518;-.8389,2.1945,.0291;-2.9568,2.0765,1.0353;-3.683,1.5306,-.4939;-3.821,-.892,-1.0388;-3.2188,-2.1144,.104;-1.2324,-1.286,1.6245;-1.1218,.4624,2.0143;.787,.0162,-.2552;1.6103,1.1443,-.5331;1.5009,-1.0963,.1745;2.9387,1.1829,.1933;1.2662,2.0133,-1.1005;1.0168,-2.0085,.5306;3.6876,-.1186,-.0397;2.7476,1.2941,1.2782;3.5698,2.0308,-.1096;4.0654,-.1625,-1.0755;4.5441,-.2353,.6422;2.844,-1.2434,.1789; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0225082873 16 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;24;29;8;9;10;11;12;13;14;15;16;17;22;23;25;26;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5739,-1.0679,-.986;-.7867,.0133,-.1615;-1.4398,1.4039,-.4453;-2.8633,1.3372,.218;-2.844,-.0736,.7484;-3.0059,-1.1182,-.3276;-1.4258,-.268,1.2525;-1.0716,-2.0435,-.9012;-1.6134,-.8162,-2.0566;-1.4882,1.6231,-1.523;-.837,2.1958,.0232;-2.9516,2.077,1.0282;-3.6779,1.5211,-.4973;-3.8113,-.8847,-1.0392;-3.2085,-2.1138,.0962;-1.2195,-1.2845,1.6214;-1.1108,.464,2.0116;.7806,.0163,-.2445;1.5948,1.144,-.5208;1.4932,-1.1018,.1749;2.9337,1.1832,.1827;1.2308,2.0239,-1.0556;1.0104,-2.0197,.5174;3.6796,-.1205,-.0443;2.7586,1.3067,1.2693;3.5609,2.0279,-.137;4.0564,-.1729,-1.0801;4.5365,-.2333,.6375;2.8358,-1.2426,.1834; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0225706247 17 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;24;29;8;9;10;11;12;13;14;15;16;17;22;23;25;26;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5647,-1.0629,-.9886;-.7832,.015,-.1605;-1.4353,1.4026,-.4491;-2.8572,1.3343,.2149;-2.8353,-.0749,.75;-2.9955,-1.116,-.3299;-1.4172,-.2668,1.2521;-1.0616,-2.0385,-.9077;-1.6031,-.8062,-2.058;-1.4832,1.6174,-1.5278;-.8358,2.1979,.0175;-2.9468,2.0776,1.0218;-3.673,1.5126,-.5003;-3.8012,-.8791,-1.04;-3.1979,-2.1137,.0889;-1.2073,-1.2829,1.6198;-1.1006,.4659,2.0099;.7755,.016,-.2351;1.58,1.1452,-.5074;1.4855,-1.1074,.1757;2.9289,1.1845,.1722;1.1967,2.0367,-1.01;1.0032,-2.0293,.5068;3.67,-.1226,-.0498;2.7712,1.3218,1.26;3.5534,2.0241,-.1661;4.0432,-.183,-1.0864;4.5293,-.2314,.6295;2.8276,-1.2431,.1885; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0226280624 18 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;24;29;8;9;10;11;12;13;14;15;16;17;22;23;25;26;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5555,-1.0583,-.9913;-.7786,.0167,-.1596;-1.4312,1.402,-.4525;-2.8514,1.3318,.2122;-2.8269,-.0762,.7509;-2.9848,-1.1146,-.3325;-1.4091,-.2656,1.2522;-1.0502,-2.033,-.915;-1.5928,-.7959,-2.0593;-1.4784,1.612,-1.5321;-.8336,2.1997,.0115;-2.9433,2.0778,1.0162;-3.6681,1.5046,-.5032;-3.7907,-.8748,-1.0411;-3.1872,-2.1141,.0821;-1.1951,-1.2813,1.619;-1.0906,.4678,2.0086;.7702,.0157,-.2263;1.5654,1.1484,-.4928;1.4778,-1.113,.1766;2.9246,1.1864,.1619;1.1712,2.041,-.9714;.9948,-2.0389,.4971;3.6592,-.1252,-.0564;2.7866,1.3393,1.2507;3.5467,2.0195,-.1975;4.0258,-.1933,-1.095;4.5227,-.2301,.6179;2.8194,-1.2444,.1945; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0226556162 19 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;24;29;8;9;10;11;12;13;14;15;16;17;22;23;25;26;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5472,-1.0553,-.9935;-.7806,.0181,-.1578;-1.4276,1.4017,-.4556;-2.8464,1.33,.2093;-2.8195,-.0772,.7505;-2.9752,-1.1143,-.3346;-1.4027,-.2642,1.2526;-1.0428,-2.0312,-.9203;-1.5839,-.7895,-2.0609;-1.4744,1.609,-1.5359;-.8365,2.2047,.0083;-2.937,2.0783,1.0112;-3.6638,1.5005,-.5058;-3.7816,-.875,-1.0429;-3.1739,-2.1152,.0772;-1.1874,-1.2791,1.6193;-1.0849,.4705,2.0075;.771,.0156,-.2211;1.5558,1.1495,-.4798;1.4721,-1.1177,.1775;2.9214,1.1884,.1525;1.1221,2.0805,-.9078;.9878,-2.0432,.4901;3.6488,-.1279,-.0633;2.8011,1.3558,1.2401;3.542,2.0131,-.2263;4.0056,-.2031,-1.1048;4.5184,-.2301,.6029;2.8121,-1.2464,.2011; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0227135939 20 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;24;29;8;9;10;11;12;13;14;15;16;17;22;23;25;26;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5409,-1.0522,-.9956;-.7701,.0194,-.1581;-1.4257,1.4013,-.4577;-2.8432,1.3283,.2073;-2.8153,-.0782,.7511;-2.9677,-1.1142,-.3369;-1.3984,-.2632,1.2528;-1.0293,-2.0237,-.9277;-1.5723,-.7783,-2.061;-1.469,1.6025,-1.5392;-.8338,2.2048,.0022;-2.935,2.0789,1.0068;-3.6601,1.4927,-.5092;-3.7723,-.8729,-1.0453;-3.1628,-2.1174,.0718;-1.1746,-1.2773,1.6189;-1.0756,.4731,2.0051;.7626,.0158,-.214;1.542,1.1577,-.4643;1.4664,-1.122,.1777;2.9203,1.1898,.145;1.1325,2.0471,-.8908;.9776,-2.0561,.4753;3.6403,-.1309,-.0696;2.8256,1.3799,1.234;3.5369,2.0062,-.2665;3.9802,-.2146,-1.1172;4.5176,-.231,.5853;2.8071,-1.248,.2072; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0227200602 21 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;24;29;8;9;10;11;12;13;14;15;16;17;22;23;25;26;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5327,-1.0485,-.9981;-.7742,.0212,-.1561;-1.4232,1.4017,-.4591;-2.8408,1.3266,.2056;-2.8102,-.0799,.75;-2.9593,-1.1153,-.3397;-1.3933,-.2623,1.2536;-1.0165,-2.0182,-.9367;-1.5657,-.7679,-2.0619;-1.4677,1.5997,-1.5411;-.8326,2.2066,-.0015;-2.9392,2.0773,1.0036;-3.6577,1.4873,-.5123;-3.7642,-.8745,-1.0487;-3.1555,-2.1189,.0666;-1.168,-1.2753,1.6204;-1.0725,.4751,2.0053;.7639,.0162,-.2082;1.5395,1.1554,-.4524;1.4606,-1.1261,.178;2.9202,1.1936,.1369;1.097,2.0819,-.8443;.9705,-2.0558,.4709;3.6295,-.1334,-.078;2.8507,1.4043,1.2238;3.5348,1.9971,-.2997;3.9507,-.2211,-1.131;4.519,-.2337,.5609;2.8002,-1.2494,.2157; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0227471493 22 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;24;29;8;9;10;11;12;13;14;15;16;17;22;23;25;26;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5245,-1.0462,-1.0003;-.7678,.0234,-.1557;-1.4212,1.402,-.4613;-2.8379,1.3242,.2023;-2.8036,-.0814,.7477;-2.9497,-1.1168,-.3419;-1.3894,-.2606,1.2541;-1.0142,-2.0202,-.9383;-1.5609,-.7676,-2.0645;-1.4654,1.6023,-1.5428;-.8392,2.2128,.0012;-2.9342,2.0752,1.0011;-3.6565,1.4861,-.5133;-3.758,-.8801,-1.0487;-3.1423,-2.1206,.0657;-1.1673,-1.2737,1.6214;-1.0738,.4778,2.0066;.7625,.0181,-.2011;1.525,1.166,-.4354;1.4542,-1.1297,.1786;2.9214,1.1936,.1264;1.0835,2.0855,-.8117;.9648,-2.061,.4671;3.6199,-.1388,-.0909;2.8621,1.4022,1.2098;3.5349,1.9919,-.3104;3.9321,-.2325,-1.1458;4.5166,-.2372,.5387;2.7933,-1.2514,.2254; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0227666211 23 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;24;29;8;9;10;11;12;13;14;15;16;17;22;23;25;26;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5159,-1.0438,-1.0026;-.7694,.0261,-.1539;-1.4198,1.4035,-.4621;-2.8363,1.3222,.1999;-2.8021,-.0839,.7469;-2.9404,-1.1195,-.3451;-1.3864,-.2592,1.2538;-.9993,-2.0124,-.9422;-1.5494,-.7615,-2.0656;-1.4609,1.6019,-1.5439;-.8385,2.2108,-.0005;-2.9358,2.0727,.9986;-3.6544,1.4815,-.5167;-3.749,-.886,-1.0522;-3.1288,-2.1246,.0627;-1.1593,-1.2715,1.6217;-1.0705,.4804,2.0052;.76,.0212,-.1959;1.5249,1.1679,-.4181;1.4494,-1.1318,.1786;2.9217,1.1952,.1179;1.075,2.0957,-.7738;.9544,-2.0677,.455;3.6085,-.1438,-.1039;2.8953,1.4197,1.2051;3.5321,1.9868,-.3515;3.8957,-.2479,-1.1664;4.5182,-.2424,.5057;2.7867,-1.2512,.2367; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0227900411 24 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;24;29;8;9;10;11;12;13;14;15;16;17;22;23;25;26;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5084,-1.0412,-1.0039;-.7611,.0289,-.1536;-1.4196,1.4042,-.4624;-2.8369,1.3195,.1976;-2.7969,-.0861,.7426;-2.933,-1.1224,-.3478;-1.3855,-.258,1.2543;-.988,-2.009,-.9477;-1.5436,-.7548,-2.0658;-1.4607,1.6011,-1.5444;-.8401,2.2156,-.0008;-2.9431,2.0686,.9965;-3.6541,1.4755,-.5209;-3.7414,-.8902,-1.056;-3.1227,-2.1264,.0607;-1.1553,-1.2698,1.6217;-1.071,.4824,2.0056;.7589,.0237,-.1884;1.5146,1.1772,-.4022;1.4429,-1.1339,.1796;2.927,1.1936,.1089;1.0621,2.1062,-.7468;.9473,-2.0523,.472;3.6001,-.1502,-.1193;2.9146,1.4195,1.1929;3.5336,1.9796,-.3618;3.864,-.2579,-1.1868;4.523,-.2495,.4713;2.7808,-1.2523,.2475; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0227893192 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 274 274 274 274 274 MxSgAt= 29 MxSgA2= 29. 25 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;24;29;8;9;10;11;12;13;14;15;16;17;22;23;25;26;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5019,-1.0398,-1.0052;-.7715,.032,-.1507;-1.4198,1.4059,-.4632;-2.8374,1.3171,.1936;-2.7986,-.0886,.7424;-2.926,-1.1256,-.3503;-1.3834,-.256,1.2539;-.9822,-2.0089,-.9502;-1.5358,-.7526,-2.067;-1.458,1.6057,-1.5449;-.8532,2.225,.0046;-2.9437,2.0687,.9907;-3.6539,1.4712,-.5264;-3.7345,-.9012,-1.0608;-3.1047,-2.1337,.0562;-1.1527,-1.2663,1.6225;-1.0754,.4862,2.0054;.7646,.0285,-.1843;1.5162,1.1809,-.3872;1.4414,-1.1331,.1828;2.9303,1.1935,.1033;1.0627,2.1135,-.7166;.9381,-2.0845,.4396;3.5922,-.1562,-.1333;2.94,1.4215,1.185;3.5368,1.9713,-.3859;3.8234,-.2751,-1.2096;4.5315,-.2593,.4293;2.7769,-1.2512,.2576; 1 open 1 0 1 -541.110671220676 -541.193221411151 -0.082550190474 -541.296808680082 -0.103587268932 -541.319724243208 -0.022915563126 -541.323426560323 -0.003702317114 -541.325921698006 -0.002495137684 -541.326824926538 -0.000903228532 -541.327407450656 -0.000582524117 -541.327902657430 -0.000495206775 -541.328268753755 -0.000366096325 -541.328591296641 -0.000322542886 -541.328722003331 -0.000130706690 -541.328833754897 -0.000111751566 -541.328904338962 -0.000070584065 -541.328939560844 -0.000035221882 -541.328954821982 -0.000015261138 -541.328963650278 -0.000008828296 -541.328967767128 -0.000004116850 -541.328970930158 -0.000003163030 -541.328974525510 -0.000003595352 -541.328985840916 -0.000011315406 -541.329028600737 -0.000042759821 -541.329028997361 -0.000000396624 -541.329029010271 -0.000000012910 -541.329029021362 -0.000000011090 -541.329029027818 -0.000000006457 -541.329029032926 -0.000000005108 -541.329029039780 -0.000000006854 -541.329029048502 -0.000000008721 -541.329029063926 -0.000000015425 -541.329029091091 -0.000000027165 -541.329029147761 -0.000000056670 -541.329029259792 -0.000000112030 -541.329029442400 -0.000000182608 -541.329029609192 -0.000000166792 -541.329029691126 -0.000000081934 -541.329029699615 -0.000000008490 -541.329029701892 -0.000000002277 -541.329029702030 -0.000000000138 -541.329029702056 -0.000000000026 -541.329029702054 0.000000000001 -541.329029702 41 0.0000 5.352700208122e+02 -2.849557298869e+03 9.754161766624e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8727 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2396449090. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 84 vectors produced by pass 0 Test12= 2.28D-14 1.11D-09 XBig12= 2.28D-01 1.23D-01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.28D-14 1.11D-09 XBig12= 1.46D-02 1.78D-02. 84 vectors produced by pass 2 Test12= 2.28D-14 1.11D-09 XBig12= 5.01D-04 3.29D-03. 84 vectors produced by pass 3 Test12= 2.28D-14 1.11D-09 XBig12= 7.00D-06 2.63D-04. 84 vectors produced by pass 4 Test12= 2.28D-14 1.11D-09 XBig12= 5.64D-08 1.57D-05. 84 vectors produced by pass 5 Test12= 2.28D-14 1.11D-09 XBig12= 3.29D-10 1.15D-06. 80 vectors produced by pass 6 Test12= 2.28D-14 1.11D-09 XBig12= 1.77D-12 1.10D-07. 24 vectors produced by pass 7 Test12= 2.28D-14 1.11D-09 XBig12= 1.28D-14 3.36D-08. 3 vectors produced by pass 8 Test12= 2.28D-14 1.11D-09 XBig12= 1.27D-16 3.47D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 611 with 90 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 222.628 8.569 148.575 -11.621 -13.685 126.951 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 C C C C C C C H H H H H H H H H H C C C C H H C H H H H O 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 13 13 13 13 1 1 13 1 1 1 1 17 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00010 0.00005 -0.00009 0.00006 -0.00017 0.00006 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00024 0.00000 0.00012 -0.00003 -0.00002 -0.00004 0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00002 -0.00003 0.00002 -0.00006 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00009 0.00000 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-0.0 0.0 0.0 15 H 1 -0.6079 0.7285 -0.3158 0.2281 0.5412 0.8094 0.7605 0.42 -0.4952 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 16 H 1 0.736 0.4404 0.5141 -0.0442 0.789 -0.6127 0.6755 -0.4283 -0.6002 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 17 H 1 0.6539 0.237 0.7185 0.0565 0.9317 -0.3587 0.7545 -0.2752 -0.5958 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 18 C 13 0.5355 0.8382 0.1032 0.4994 -0.4128 0.7617 0.6811 -0.3563 -0.6396 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 19 C 13 -0.4343 0.8084 -0.3973 0.8898 0.3165 -0.3286 0.1399 0.4963 0.8568 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 20 C 13 0.8684 -0.0874 0.488 -0.4048 0.4434 0.7997 0.2863 0.8921 -0.3497 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 21 C 13 0.6598 0.7381 0.1406 0.6454 -0.461 -0.609 0.3847 -0.4926 0.7806 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 22 H 1 0.8514 -0.486 0.197 0.0856 0.4994 0.8621 0.5174 0.7172 -0.4668 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 23 H 1 0.1317 0.4441 0.8863 -0.2745 0.8754 -0.3979 0.9525 0.1909 -0.2372 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 24 C 13 -0.2088 -0.1228 0.9702 0.9485 -0.2672 0.1704 0.2383 0.9558 0.1723 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 25 H 1 -0.1392 -0.552 0.8221 0.9857 0.0027 0.1687 -0.0954 0.8338 0.5437 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 26 H 1 0.7574 -0.2725 0.5933 -0.0392 0.8881 0.4579 -0.6517 -0.3701 0.662 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 27 H 1 -0.3499 0.9292 -0.1192 -0.2889 0.014 0.9573 0.8911 0.3694 0.2635 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 28 H 1 -7.20800386e-02 3.30433516e-01 7.50789226e-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 22 23 24 25 26 27 28 29 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 6 6 6 6 1 1 6 1 1 1 1 8 0.000000128 -0.000000031 0.000000181 0.000000145 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-0.000000577 0.000000379 -0.000000748 0.000001234 0.000000438 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 0 1 -541.098849118950 -541.184327108626 -0.085477989676 -541.294850923151 -0.110523814525 -541.318559830846 -0.023708907695 -541.322556793652 -0.003996962805 -541.325345954293 -0.002789160641 -541.326349024782 -0.001003070489 -541.327020486917 -0.000671462135 -541.327710249856 -0.000689762939 -541.328194628537 -0.000484378681 -541.328625263327 -0.000430634790 -541.328798341827 -0.000173078500 -541.328968506461 -0.000170164634 -541.329064040095 -0.000095533634 -541.329092758101 -0.000028718006 -541.329095732942 -0.000002974841 -541.329096485889 -0.000000752947 -541.329141392618 -0.000044906729 -541.329141813539 -0.000000420921 -541.329141833062 -0.000000019523 -541.329141840360 -0.000000007298 -541.329141846331 -0.000000005971 -541.329141851837 -0.000000005506 -541.329141857488 -0.000000005651 -541.329141859877 -0.000000002389 -541.329141860851 -0.000000000975 -541.329141861815 -0.000000000963 -541.329141863415 -0.000000001600 -541.329141866476 -0.000000003061 -541.329141869684 -0.000000003207 -541.329141870405 -0.000000000722 -541.329141870561 -0.000000000156 -541.329141870594 -0.000000000033 -541.329141870608 -0.000000000014 -541.329141870604 0.000000000004 -541.329141871 35 -0.0000 5.352969773503e+02 -2.848115127774e+03 9.746824166552e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -541.091237313762 -541.178948881531 -0.087711567769 -541.294773784310 -0.115824902779 -541.318471530733 -0.023697746423 -541.322572219652 -0.004100688919 -541.325463629021 -0.002891409369 -541.326471331074 -0.001007702053 -541.327157028074 -0.000685697000 -541.327926147342 -0.000769119267 -541.328441999919 -0.000515852577 -541.328913899662 -0.000471899742 -541.329104884171 -0.000190984510 -541.329279085749 -0.000174201578 -541.329346167513 -0.000067081764 -541.329357309016 -0.000011141503 -541.329357906172 -0.000000597156 -541.329381667738 -0.000023761566 -541.329382082856 -0.000000415118 -541.329382106193 -0.000000023337 -541.329382114878 -0.000000008685 -541.329382122682 -0.000000007804 -541.329382130516 -0.000000007835 -541.329382135638 -0.000000005121 -541.329382136789 -0.000000001152 -541.329382137110 -0.000000000320 -541.329382137400 -0.000000000291 -541.329382137750 -0.000000000350 -541.329382138291 -0.000000000540 -541.329382139221 -0.000000000930 -541.329382139666 -0.000000000445 -541.329382139751 -0.000000000085 -541.329382139764 -0.000000000012 -541.329382139768 -0.000000000004 -541.329382140 33 -0.0000 5.353095510028e+02 -2.846120382584e+03 9.736796093161e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -541.087026088115 -541.176135815957 -0.089109727842 -541.294925969760 -0.118790153803 -541.318737168387 -0.023811198627 -541.322876308612 -0.004139140225 -541.325774707639 -0.002898399028 -541.326764300671 -0.000989593032 -541.327440827311 -0.000676526641 -541.328230926629 -0.000790099318 -541.328756135101 -0.000525208472 -541.329242399838 -0.000486264737 -541.329429442855 -0.000187043017 -541.329592435111 -0.000162992256 -541.329645082224 -0.000052647113 -541.329653896181 -0.000008813957 -541.329654332952 -0.000000436771 -541.329686218515 -0.000031885563 -541.329686611330 -0.000000392815 -541.329686626028 -0.000000014699 -541.329686630502 -0.000000004474 -541.329686633368 -0.000000002866 -541.329686635532 -0.000000002165 -541.329686637313 -0.000000001780 -541.329686638043 -0.000000000731 -541.329686638185 -0.000000000142 -541.329686638266 -0.000000000081 -541.329686638322 -0.000000000055 -541.329686638404 -0.000000000082 -541.329686638499 -0.000000000095 -541.329686638624 -0.000000000126 -541.329686638708 -0.000000000084 -541.329686638726 -0.000000000018 -541.329686638729 -0.000000000003 -541.329686638730 -0.000000000001 -541.329686639 34 -0.0000 5.353091825936e+02 -2.843741532792e+03 9.724909958345e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -541.083259778767 -541.173750828820 -0.090491050053 -541.295327024863 -0.121576196043 -541.319104099624 -0.023777074761 -541.323252070520 -0.004147970896 -541.326140042622 -0.002887972102 -541.327094918255 -0.000954875633 -541.327757656804 -0.000662738549 -541.328564523194 -0.000806866390 -541.329088870408 -0.000524347214 -541.329579025978 -0.000490155571 -541.329775023620 -0.000195997642 -541.329917332286 -0.000142308665 -541.329957382676 -0.000040050391 -541.329962440807 -0.000005058130 -541.329962623378 -0.000000182572 -541.330005061697 -0.000042438319 -541.330005436770 -0.000000375072 -541.330005446601 -0.000000009832 -541.330005449515 -0.000000002914 -541.330005450212 -0.000000000697 -541.330005450452 -0.000000000240 -541.330005450604 -0.000000000151 -541.330005450702 -0.000000000098 -541.330005450749 -0.000000000047 -541.330005450785 -0.000000000036 -541.330005450806 -0.000000000022 -541.330005450841 -0.000000000035 -541.330005450875 -0.000000000034 -541.330005450903 -0.000000000028 -541.330005450928 -0.000000000025 -541.330005450933 -0.000000000005 -541.330005450943 -0.000000000010 -541.330005450937 0.000000000007 -541.330005451 34 -0.0000 5.353195518214e+02 -2.841596447933e+03 9.714123813417e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -541.081887225656 -541.172919177913 -0.091031952257 -541.295581643938 -0.122662466025 -541.319459011115 -0.023877367176 -541.323614364105 -0.004155352991 -541.326478467508 -0.002864103402 -541.327433427490 -0.000954959983 -541.328082914165 -0.000649486675 -541.328858283387 -0.000775369222 -541.329375599066 -0.000517315679 -541.329867229331 -0.000491630265 -541.330064262664 -0.000197033333 -541.330212050489 -0.000147787825 -541.330255811999 -0.000043761510 -541.330261575296 -0.000005763297 -541.330261874254 -0.000000298958 -541.330304605243 -0.000042730989 -541.330304982343 -0.000000377099 -541.330304992005 -0.000000009662 -541.330304994693 -0.000000002687 -541.330304995355 -0.000000000663 -541.330304995581 -0.000000000226 -541.330304995719 -0.000000000138 -541.330304995775 -0.000000000056 -541.330304995803 -0.000000000028 -541.330304995815 -0.000000000012 -541.330304995817 -0.000000000002 -541.330304995830 -0.000000000013 -541.330304995832 -0.000000000002 -541.330304995844 -0.000000000012 -541.330304995865 -0.000000000021 -541.330304995864 0.000000000001 -541.330304995868 -0.000000000005 -541.330304995869 -0.000000000000 -541.330304996 34 -0.0000 5.352995676408e+02 -2.839020027502e+03 9.701354582641e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -541.078971350900 -541.171208732144 -0.092237381245 -541.296164457723 -0.124955725578 -541.319779255316 -0.023614797593 -541.323913159630 -0.004133904315 -541.326775118436 -0.002861958806 -541.327683761153 -0.000908642716 -541.328328737765 -0.000644976612 -541.329158637285 -0.000829899521 -541.329695526943 -0.000536889657 -541.330211631166 -0.000516104223 -541.330408336854 -0.000196705688 -541.330527663337 -0.000119326483 -541.330552088168 -0.000024424831 -541.330554701599 -0.000002613431 -541.330600274377 -0.000045572778 -541.330600694825 -0.000000420448 -541.330600724356 -0.000000029531 -541.330600743255 -0.000000018899 -541.330600755549 -0.000000012294 -541.330600765579 -0.000000010029 -541.330600772538 -0.000000006959 -541.330600773778 -0.000000001240 -541.330600774048 -0.000000000270 -541.330600774125 -0.000000000077 -541.330600774138 -0.000000000012 -541.330600774150 -0.000000000012 -541.330600774158 -0.000000000008 -541.330600774165 -0.000000000007 -541.330600774172 -0.000000000007 -541.330600774175 -0.000000000004 -541.330600774192 -0.000000000017 -541.330600774180 0.000000000012 -541.330600774184 -0.000000000004 -541.330600774 34 -0.0000 5.353304580199e+02 -2.837477768805e+03 9.693460605678e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -541.078187895527 -541.170746711412 -0.092558815885 -541.296298495855 -0.125551784442 -541.320124400480 -0.023825904625 -541.324266856953 -0.004142456473 -541.327091881642 -0.002825024690 -541.328015551045 -0.000923669403 -541.328644758504 -0.000629207458 -541.329417952254 -0.000773193751 -541.329950069906 -0.000532117651 -541.330464253558 -0.000514183652 -541.330661813667 -0.000197560109 -541.330795666567 -0.000133852900 -541.330830887986 -0.000035221419 -541.330835325559 -0.000004437573 -541.330835607778 -0.000000282219 -541.330874876883 -0.000039269105 -541.330875258858 -0.000000381975 -541.330875270212 -0.000000011354 -541.330875273384 -0.000000003172 -541.330875274921 -0.000000001537 -541.330875275922 -0.000000001001 -541.330875276727 -0.000000000805 -541.330875277161 -0.000000000433 -541.330875277252 -0.000000000091 -541.330875277300 -0.000000000048 -541.330875277328 -0.000000000028 -541.330875277355 -0.000000000027 -541.330875277379 -0.000000000024 -541.330875277419 -0.000000000040 -541.330875277445 -0.000000000027 -541.330875277446 -0.000000000001 -541.330875277451 -0.000000000005 -541.330875277465 -0.000000000014 -541.330875277 34 -0.0000 5.352903697072e+02 -2.834811255445e+03 9.680351799281e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -541.076844528756 -541.170066199943 -0.093221671187 -541.296845464269 -0.126779264326 -541.320427007983 -0.023581543714 -541.324551455136 -0.004124447154 -541.327387614841 -0.002836159704 -541.328282048508 -0.000894433667 -541.328914834378 -0.000632785870 -541.329751827273 -0.000836992894 -541.330297523895 -0.000545696622 -541.330818771672 -0.000521247777 -541.331022854278 -0.000204082606 -541.331136867341 -0.000114013063 -541.331159589369 -0.000022722029 -541.331161878611 -0.000002289242 -541.331197641957 -0.000035763346 -541.331198075432 -0.000000433475 -541.331198113022 -0.000000037590 -541.331198134987 -0.000000021965 -541.331198152531 -0.000000017545 -541.331198166605 -0.000000014074 -541.331198175145 -0.000000008539 -541.331198176486 -0.000000001342 -541.331198176806 -0.000000000320 -541.331198176896 -0.000000000090 -541.331198176909 -0.000000000013 -541.331198176925 -0.000000000016 -541.331198176928 -0.000000000003 -541.331198176927 0.000000000001 -541.331198176935 -0.000000000008 -541.331198176942 -0.000000000007 -541.331198176959 -0.000000000017 -541.331198176945 0.000000000014 -541.331198177 33 -0.0000 5.353200024363e+02 -2.833332495021e+03 9.672774949363e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -541.075995082430 -541.169649992056 -0.093654909627 -541.297171677229 -0.127521685173 -541.320792835539 -0.023621158310 -541.324911313724 -0.004118478184 -541.327719869200 -0.002808555476 -541.328610891361 -0.000891022162 -541.329230938520 -0.000620047159 -541.330041390197 -0.000810451676 -541.330584457915 -0.000543067718 -541.331110966828 -0.000526508913 -541.331320588977 -0.000209622149 -541.331438047315 -0.000117458338 -541.331461831349 -0.000023784034 -541.331464497489 -0.000002666140 -541.331496513068 -0.000032015579 -541.331496947985 -0.000000434918 -541.331496982608 -0.000000034623 -541.331497003651 -0.000000021043 -541.331497018777 -0.000000015126 -541.331497030443 -0.000000011666 -541.331497037844 -0.000000007401 -541.331497039265 -0.000000001421 -541.331497039671 -0.000000000406 -541.331497039812 -0.000000000141 -541.331497039838 -0.000000000026 -541.331497039871 -0.000000000033 -541.331497039879 -0.000000000007 -541.331497039899 -0.000000000021 -541.331497039936 -0.000000000036 -541.331497039958 -0.000000000022 -541.331497039982 -0.000000000024 -541.331497039978 0.000000000003 -541.331497040 33 -0.0000 5.353031583300e+02 -2.830952027284e+03 9.660951066106e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -541.075411724683 -541.169395183477 -0.093983458794 -541.297568140095 -0.128172956618 -541.321055580128 -0.023487440033 -541.325177010115 -0.004121429987 -541.327993388509 -0.002816378395 -541.328873390601 -0.000880002091 -541.329490757906 -0.000617367305 -541.330325701400 -0.000834943494 -541.330877096609 -0.000551395209 -541.331414495883 -0.000537399274 -541.331611288963 -0.000196793080 -541.331720116520 -0.000108827557 -541.331738912086 -0.000018795566 -541.331741340876 -0.000002428790 -541.331772104156 -0.000030763280 -541.331772600510 -0.000000496355 -541.331772659790 -0.000000059280 -541.331772694223 -0.000000034433 -541.331772726595 -0.000000032371 -541.331772753687 -0.000000027092 -541.331772766617 -0.000000012930 -541.331772768146 -0.000000001529 -541.331772768475 -0.000000000329 -541.331772768563 -0.000000000088 -541.331772768572 -0.000000000009 -541.331772768599 -0.000000000027 -541.331772768607 -0.000000000008 -541.331772768610 -0.000000000003 -541.331772768621 -0.000000000010 -541.331772768646 -0.000000000025 -541.331772768651 -0.000000000005 -541.331772768648 0.000000000003 -541.331772769 33 -0.0000 5.353112555280e+02 -2.829024561391e+03 9.651248823618e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -541.074700134271 -541.169071463652 -0.094371329381 -541.297887137773 -0.128815674121 -541.321384740190 -0.023497602418 -541.325490193746 -0.004105453556 -541.328280116331 -0.002789922584 -541.329154840167 -0.000874723837 -541.329762605779 -0.000607765612 -541.330576939025 -0.000814333245 -541.331124824970 -0.000547885946 -541.331664489285 -0.000539664315 -541.331862303898 -0.000197814612 -541.331975492973 -0.000113189075 -541.331995150611 -0.000019657638 -541.331997992301 -0.000002841690 -541.332021612072 -0.000023619771 -541.332022122145 -0.000000510073 -541.332022181946 -0.000000059801 -541.332022218156 -0.000000036210 -541.332022251708 -0.000000033552 -541.332022279973 -0.000000028265 -541.332022293207 -0.000000013235 -541.332022294832 -0.000000001625 -541.332022295225 -0.000000000394 -541.332022295335 -0.000000000110 -541.332022295368 -0.000000000033 -541.332022295389 -0.000000000021 -541.332022295416 -0.000000000027 -541.332022295439 -0.000000000023 -541.332022295470 -0.000000000030 -541.332022295498 -0.000000000028 -541.332022295510 -0.000000000012 -541.332022295506 0.000000000004 -541.332022296 33 -0.0000 5.352999899090e+02 -2.826870421803e+03 9.640528194929e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -541.074522462896 -541.169050829058 -0.094528366161 -541.298196256158 -0.129145427101 -541.321560688754 -0.023364432596 -541.325695115002 -0.004134426247 -541.328507122695 -0.002812007693 -541.329383206896 -0.000876084202 -541.329990801732 -0.000607594836 -541.330826751304 -0.000835949572 -541.331370794767 -0.000544043463 -541.331905258151 -0.000534463384 -541.332107341873 -0.000202083721 -541.332211561948 -0.000104220075 -541.332229026366 -0.000017464418 -541.332231486705 -0.000002460340 -541.332248684036 -0.000017197331 -541.332249220176 -0.000000536140 -541.332249309150 -0.000000088974 -541.332249362048 -0.000000052898 -541.332249423110 -0.000000061062 -541.332249473518 -0.000000050408 -541.332249490117 -0.000000016599 -541.332249491666 -0.000000001549 -541.332249492169 -0.000000000503 -541.332249492463 -0.000000000294 -541.332249492668 -0.000000000206 -541.332249492944 -0.000000000276 -541.332249493340 -0.000000000396 -541.332249493685 -0.000000000345 -541.332249493857 -0.000000000171 -541.332249493880 -0.000000000023 -541.332249493888 -0.000000000008 -541.332249494 32 0.0000 5.353041684487e+02 -2.824979578718e+03 9.631028664982e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -541.073830283191 -541.168718081250 -0.094887798059 -541.298467604798 -0.129749523548 -541.321825291214 -0.023357686416 -541.325956452163 -0.004131160949 -541.328757017652 -0.002800565489 -541.329629793067 -0.000872775414 -541.330229333772 -0.000599540705 -541.331051430276 -0.000822096504 -541.331589061650 -0.000537631374 -541.332117957181 -0.000528895531 -541.332320359616 -0.000202402435 -541.332426064702 -0.000105705086 -541.332444875039 -0.000018810337 -541.332447750047 -0.000002875008 -541.332460099746 -0.000012349699 -541.332460652422 -0.000000552676 -541.332460753493 -0.000000101071 -541.332460816745 -0.000000063252 -541.332460891736 -0.000000074991 -541.332460953478 -0.000000061742 -541.332460971083 -0.000000017605 -541.332460972762 -0.000000001679 -541.332460973398 -0.000000000636 -541.332460973845 -0.000000000447 -541.332460974206 -0.000000000361 -541.332460974750 -0.000000000544 -541.332460975440 -0.000000000690 -541.332460975966 -0.000000000526 -541.332460976152 -0.000000000186 -541.332460976168 -0.000000000017 -541.332460976171 -0.000000000003 -541.332460976 32 0.0000 5.352958806755e+02 -2.823006993416e+03 9.621193718977e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -541.073875978453 -541.168792088754 -0.094916110301 -541.298705454896 -0.129913366142 -541.321905531410 -0.023200076515 -541.326097965951 -0.004192434540 -541.328937933057 -0.002839967107 -541.329822285201 -0.000884352144 -541.330421605623 -0.000599320422 -541.331271139955 -0.000849534332 -541.331815272540 -0.000544132585 -541.332329878712 -0.000514606172 -541.332520820465 -0.000190941753 -541.332619689205 -0.000098868740 -541.332638297397 -0.000018608192 -541.332641736409 -0.000003439011 -541.332642887575 -0.000001151167 -541.332661680203 -0.000018792628 -541.332662160009 -0.000000479806 -541.332662215216 -0.000000055208 -541.332662239730 -0.000000024514 -541.332662271531 -0.000000031800 -541.332662295391 -0.000000023861 -541.332662303648 -0.000000008257 -541.332662304801 -0.000000001153 -541.332662305317 -0.000000000516 -541.332662305944 -0.000000000626 -541.332662306731 -0.000000000787 -541.332662307419 -0.000000000688 -541.332662308086 -0.000000000667 -541.332662308586 -0.000000000500 -541.332662308637 -0.000000000051 -541.332662308647 -0.000000000010 -541.332662308651 -0.000000000004 -541.332662309 33 -0.0000 5.353007696480e+02 -2.821225706352e+03 9.612230100040e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -541.073153745930 -541.168427552576 -0.095273806645 -541.298941534156 -0.130513981580 -541.322141034512 -0.023199500356 -541.326322955773 -0.004181921261 -541.329149086115 -0.002826130342 -541.330029651447 -0.000880565331 -541.330622498995 -0.000592847548 -541.331456628544 -0.000834129549 -541.331995657346 -0.000539028802 -541.332518311336 -0.000522653990 -541.332708123435 -0.000189812100 -541.332808176502 -0.000100053067 -541.332826320175 -0.000018143673 -541.332830169348 -0.000003849173 -541.332831547964 -0.000001378616 -541.332845099474 -0.000013551510 -541.332845614040 -0.000000514566 -541.332845684280 -0.000000070239 -541.332845716588 -0.000000032308 -541.332845763874 -0.000000047286 -541.332845794897 -0.000000031024 -541.332845801101 -0.000000006203 -541.332845802025 -0.000000000924 -541.332845802624 -0.000000000599 -541.332845803158 -0.000000000534 -541.332845803758 -0.000000000600 -541.332845804568 -0.000000000810 -541.332845805090 -0.000000000522 -541.332845805456 -0.000000000367 -541.332845805522 -0.000000000065 -541.332845805537 -0.000000000015 -541.332845805529 0.000000000009 -541.332845806 33 -0.0000 5.352916374916e+02 -2.819395013531e+03 9.603107987534e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -541.073530809153 -541.168682558376 -0.095151749222 -541.299108567697 -0.130426009322 -541.322138653227 -0.023030085530 -541.326398673033 -0.004260019806 -541.329278538168 -0.002879865135 -541.330181070312 -0.000902532144 -541.330771636483 -0.000590566171 -541.331633490282 -0.000861853799 -541.332182345869 -0.000548855587 -541.332692491460 -0.000510145591 -541.332886282571 -0.000193791111 -541.332986242040 -0.000099959470 -541.333002843083 -0.000016601043 -541.333006640350 -0.000003797267 -541.333008017826 -0.000001377476 -541.333013592962 -0.000005575136 -541.333014106809 -0.000000513847 -541.333014167478 -0.000000060669 -541.333014194420 -0.000000026942 -541.333014230926 -0.000000036506 -541.333014257291 -0.000000026365 -541.333014266307 -0.000000009017 -541.333014267413 -0.000000001106 -541.333014267826 -0.000000000413 -541.333014268232 -0.000000000405 -541.333014268619 -0.000000000387 -541.333014268969 -0.000000000350 -541.333014269487 -0.000000000519 -541.333014269883 -0.000000000396 -541.333014269960 -0.000000000077 -541.333014269990 -0.000000000030 -541.333014269981 0.000000000009 -541.333014270 33 -0.0000 5.352966893905e+02 -2.817762419526e+03 9.594884215831e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -541.072679890663 -541.168227177743 -0.095547287080 -541.299299428107 -0.131072250364 -541.322340365966 -0.023040937859 -541.326585462893 -0.004245096927 -541.329451164360 -0.002865701467 -541.330348197479 -0.000897033120 -541.330934237797 -0.000586040318 -541.331782417577 -0.000848179780 -541.332326113908 -0.000543696330 -541.332842948151 -0.000516834244 -541.333038424529 -0.000195476377 -541.333139638043 -0.000101213514 -541.333157554134 -0.000017916091 -541.333161260898 -0.000003706763 -541.333162663974 -0.000001403076 -541.333165027739 -0.000002363765 -541.333165527020 -0.000000499281 -541.333165584861 -0.000000057841 -541.333165610943 -0.000000026082 -541.333165649020 -0.000000038076 -541.333165674783 -0.000000025763 -541.333165678197 -0.000000003414 -541.333165678861 -0.000000000665 -541.333165679244 -0.000000000382 -541.333165679574 -0.000000000331 -541.333165679967 -0.000000000393 -541.333165680345 -0.000000000377 -541.333165680720 -0.000000000375 -541.333165681081 -0.000000000361 -541.333165681149 -0.000000000067 -541.333165681159 -0.000000000010 -541.333165681158 0.000000000001 -541.333165681 33 -0.0000 5.352868342021e+02 -2.816128250877e+03 9.586749998213e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -541.073315615753 -541.168610164599 -0.095294548846 -541.299402018095 -0.130791853496 -541.322249214538 -0.022847196443 -541.326592759792 -0.004343545254 -541.329532549887 -0.002939790096 -541.330469001789 -0.000936451901 -541.331052584363 -0.000583582575 -541.331932968951 -0.000880384588 -541.332503254275 -0.000570285324 -541.332986903171 -0.000483648896 -541.333163085521 -0.000176182350 -541.333257935113 -0.000094849592 -541.333275354795 -0.000017419682 -541.333280353660 -0.000004998865 -541.333282341792 -0.000001988131 -541.333298415230 -0.000016073438 -541.333298936663 -0.000000521433 -541.333299003843 -0.000000067180 -541.333299034071 -0.000000030228 -541.333299079215 -0.000000045144 -541.333299107418 -0.000000028203 -541.333299114124 -0.000000006705 -541.333299115378 -0.000000001254 -541.333299116043 -0.000000000666 -541.333299116729 -0.000000000686 -541.333299117364 -0.000000000635 -541.333299117826 -0.000000000462 -541.333299118508 -0.000000000682 -541.333299119155 -0.000000000648 -541.333299119264 -0.000000000109 -541.333299119266 -0.000000000001 -541.333299119 32 0.0000 5.352933493627e+02 -2.814670011315e+03 9.579380407029e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -541.071833951905 -541.167767131304 -0.095933179398 -541.299536867714 -0.131769736410 -541.322403427274 -0.022866559560 -541.326722640684 -0.004319213411 -541.329652870044 -0.002930229360 -541.330581317050 -0.000928447006 -541.331163740307 -0.000582423257 -541.332026411477 -0.000862671171 -541.332580283710 -0.000553872233 -541.333067390172 -0.000487106461 -541.333249561046 -0.000182170874 -541.333345723859 -0.000096162812 -541.333365124244 -0.000019400386 -541.333370208494 -0.000005084250 -541.333372421089 -0.000002212595 -541.333389361552 -0.000016940463 -541.333389864598 -0.000000503046 -541.333389920286 -0.000000055688 -541.333389944816 -0.000000024530 -541.333389976758 -0.000000031942 -541.333390002027 -0.000000025269 -541.333390012687 -0.000000010660 -541.333390014586 -0.000000001899 -541.333390015728 -0.000000001142 -541.333390017049 -0.000000001321 -541.333390018065 -0.000000001016 -541.333390019052 -0.000000000987 -541.333390020261 -0.000000001209 -541.333390021054 -0.000000000793 -541.333390021148 -0.000000000094 -541.333390021157 -0.000000000009 -541.333390021 32 -0.0000 5.352816422173e+02 -2.813415650022e+03 9.573172470550e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -541.072803385121 -541.168341174127 -0.095537789007 -541.299648822072 -0.131307647944 -541.322360358906 -0.022711536835 -541.326764483677 -0.004404124771 -541.329749716062 -0.002985232385 -541.330707087748 -0.000957371687 -541.331279134318 -0.000572046570 -541.332150490496 -0.000871356177 -541.332722838144 -0.000572347649 -541.333185313796 -0.000462475652 -541.333360338818 -0.000175025021 -541.333461259688 -0.000100920870 -541.333481536372 -0.000020276684 -541.333487764003 -0.000006227632 -541.333490407951 -0.000002643947 -541.333501651407 -0.000011243456 -541.333502170755 -0.000000519348 -541.333502225754 -0.000000054999 -541.333502250567 -0.000000024813 -541.333502282113 -0.000000031546 -541.333502306742 -0.000000024629 -541.333502317259 -0.000000010517 -541.333502319259 -0.000000002000 -541.333502320384 -0.000000001125 -541.333502321602 -0.000000001218 -541.333502322538 -0.000000000936 -541.333502323429 -0.000000000891 -541.333502324595 -0.000000001167 -541.333502325357 -0.000000000762 -541.333502325505 -0.000000000148 -541.333502325513 -0.000000000008 -541.333502325517 -0.000000000004 -541.333502326 33 0.0000 5.352854893450e+02 -2.812233256453e+03 9.567192412939e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -541.071741365177 -541.167762240091 -0.096020874914 -541.299730488639 -0.131968248548 -541.322291108342 -0.022560619703 -541.326739680125 -0.004448571784 -541.329792289254 -0.003052609128 -541.330788507601 -0.000996218347 -541.331362289523 -0.000573781922 -541.332241010376 -0.000878720854 -541.332826056521 -0.000585046145 -541.333281227475 -0.000455170954 -541.333446533822 -0.000165306347 -541.333539404353 -0.000092870531 -541.333559657760 -0.000020253407 -541.333565656214 -0.000005998454 -541.333568226540 -0.000002570326 -541.333582504343 -0.000014277803 -541.333583029799 -0.000000525456 -541.333583070345 -0.000000040546 -541.333583091857 -0.000000021512 -541.333583111061 -0.000000019204 -541.333583126726 -0.000000015666 -541.333583137482 -0.000000010756 -541.333583140469 -0.000000002987 -541.333583142152 -0.000000001683 -541.333583143658 -0.000000001506 -541.333583144845 -0.000000001188 -541.333583146141 -0.000000001296 -541.333583147443 -0.000000001302 -541.333583148182 -0.000000000739 -541.333583148358 -0.000000000176 -541.333583148363 -0.000000000005 -541.333583148368 -0.000000000005 -541.333583148 33 -0.0000 5.352865814595e+02 -2.811321128028e+03 9.562603385062e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -541.072078955188 -541.167967961728 -0.095889006541 -541.299879648945 -0.131911687217 -541.322442093850 -0.022562444905 -541.326885302726 -0.004443208876 -541.329916270655 -0.003030967929 -541.330897236990 -0.000980966335 -541.331463318675 -0.000566081685 -541.332327484899 -0.000864166224 -541.332914108637 -0.000586623737 -541.333367441351 -0.000453332715 -541.333532758477 -0.000165317125 -541.333633391920 -0.000100633443 -541.333655173205 -0.000021781285 -541.333661898459 -0.000006725255 -541.333664738922 -0.000002840463 -541.333669780708 -0.000005041786 -541.333670340099 -0.000000559391 -541.333670386811 -0.000000046712 -541.333670412381 -0.000000025571 -541.333670435411 -0.000000023030 -541.333670454045 -0.000000018634 -541.333670466434 -0.000000012388 -541.333670469871 -0.000000003437 -541.333670471709 -0.000000001839 -541.333670473316 -0.000000001607 -541.333670474630 -0.000000001314 -541.333670476088 -0.000000001458 -541.333670477577 -0.000000001489 -541.333670478527 -0.000000000950 -541.333670478798 -0.000000000271 -541.333670478829 -0.000000000032 -541.333670478832 -0.000000000003 -541.333670479 33 -0.0000 5.352775784597e+02 -2.810266500702e+03 9.557354915757e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -541.071675584843 -541.167856926788 -0.096181341944 -541.299896245781 -0.132039318993 -541.322158206023 -0.022261960243 -541.326702541541 -0.004544335517 -541.329879780860 -0.003177239319 -541.330942430904 -0.001062650044 -541.331516748198 -0.000574317294 -541.332401507687 -0.000884759489 -541.333012013517 -0.000610505830 -541.333452427615 -0.000440414098 -541.333597280705 -0.000144853089 -541.333689766253 -0.000092485548 -541.333710556189 -0.000020789936 -541.333717956670 -0.000007400482 -541.333720678222 -0.000002721551 -541.333728440522 -0.000007762300 -541.333728986861 -0.000000546339 -541.333729017462 -0.000000030602 -541.333729042330 -0.000000024868 -541.333729055300 -0.000000012970 -541.333729065390 -0.000000010090 -541.333729074299 -0.000000008909 -541.333729077683 -0.000000003384 -541.333729079523 -0.000000001841 -541.333729081048 -0.000000001525 -541.333729082377 -0.000000001330 -541.333729083755 -0.000000001377 -541.333729084971 -0.000000001216 -541.333729085660 -0.000000000689 -541.333729085865 -0.000000000205 -541.333729085888 -0.000000000023 -541.333729085889 -0.000000000001 -541.333729086 33 -0.0000 5.352905077235e+02 -2.809781688321e+03 9.554814961589e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -541.071277074553 -541.167554490446 -0.096277415893 -541.300042654632 -0.132488164185 -541.322365715936 -0.022323061304 -541.326881028898 -0.004515312962 -541.330008992295 -0.003127963397 -541.331035223081 -0.001026230786 -541.331598978856 -0.000563755775 -541.332463659449 -0.000864680593 -541.333066391640 -0.000602732191 -541.333510570831 -0.000444179191 -541.333660450882 -0.000149880051 -541.333761515990 -0.000101065108 -541.333785444091 -0.000023928101 -541.333793795037 -0.000008350946 -541.333796749691 -0.000002954654 -541.333797496602 -0.000000746911 -541.333798058503 -0.000000561902 -541.333798096581 -0.000000038078 -541.333798121331 -0.000000024750 -541.333798138998 -0.000000017667 -541.333798153497 -0.000000014500 -541.333798164102 -0.000000010604 -541.333798167555 -0.000000003453 -541.333798169624 -0.000000002069 -541.333798171441 -0.000000001817 -541.333798173006 -0.000000001565 -541.333798174588 -0.000000001582 -541.333798176080 -0.000000001492 -541.333798177023 -0.000000000943 -541.333798177301 -0.000000000278 -541.333798177328 -0.000000000027 -541.333798177334 -0.000000000006 -541.333798177 33 -0.0000 5.352765174807e+02 -2.808790896333e+03 9.549923368240e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -541.071633913372 -541.167982404822 -0.096348491451 -541.300056635146 -0.132074230324 -541.322095721375 -0.022039086228 -541.326689079204 -0.004593357829 -541.329958540776 -0.003269461572 -541.331060636831 -0.001102096056 -541.331640649099 -0.000580012268 -541.332516766853 -0.000876117754 -541.333129349892 -0.000612583039 -541.333574763225 -0.000445413333 -541.333717112831 -0.000142349606 -541.333812359158 -0.000095246327 -541.333834023582 -0.000021664424 -541.333841900679 -0.000007877097 -541.333844649631 -0.000002748953 -541.333845920941 -0.000001271309 -541.333846454432 -0.000000533491 -541.333846483206 -0.000000028775 -541.333846510004 -0.000000026797 -541.333846521122 -0.000000011118 -541.333846530013 -0.000000008892 -541.333846538076 -0.000000008062 -541.333846541112 -0.000000003036 -541.333846542843 -0.000000001731 -541.333846544243 -0.000000001401 -541.333846545536 -0.000000001292 -541.333846546741 -0.000000001206 -541.333846547754 -0.000000001013 -541.333846548430 -0.000000000676 -541.333846548626 -0.000000000196 -541.333846548652 -0.000000000026 -541.333846548655 -0.000000000003 -541.333846549 33 -0.0000 5.352873299252e+02 -2.808532688601e+03 9.548529838730e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -541.124094427877 -541.203958312921 -0.079863885044 -541.301220754374 -0.097262441453 -541.322498223073 -0.021277468699 -541.325752005167 -0.003253782094 -541.327803578862 -0.002051573696 -541.328521281882 -0.000717703020 -541.328957227269 -0.000435945386 -541.329236296986 -0.000279069718 -541.329418849627 -0.000182552641 -541.329566553783 -0.000147704156 -541.329619905349 -0.000053351565 -541.329645630241 -0.000025724892 -541.329653638928 -0.000008008687 -541.329655237126 -0.000001598198 -541.329732241613 -0.000077004487 -541.329732706959 -0.000000465346 -541.329732736753 -0.000000029794 -541.329732755777 -0.000000019024 -541.329732770725 -0.000000014948 -541.329732782465 -0.000000011740 -541.329732794852 -0.000000012388 -541.329732803034 -0.000000008181 -541.329732809238 -0.000000006205 -541.329732817599 -0.000000008361 -541.329732824132 -0.000000006533 -541.329732827197 -0.000000003065 -541.329732827695 -0.000000000498 -541.329732827812 -0.000000000117 -541.329732827866 -0.000000000054 -541.329732827872 -0.000000000006 -541.329732827870 0.000000000002 -541.329732828 32 0.2303 5.352690084985e+02 -2.851055708179e+03 9.761710318763e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.2303 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -541.143643785117 -541.220074352508 -0.076430567391 -541.309433406825 -0.089359054317 -541.328808705931 -0.019375299105 -541.331476166501 -0.002667460570 -541.332880763657 -0.001404597156 -541.333323309044 -0.000442545387 -541.333550536693 -0.000227227649 -541.333635829849 -0.000085293157 -541.333668948931 -0.000033119081 -541.333690017183 -0.000021068252 -541.333696346272 -0.000006329089 -541.333698442792 -0.000002096520 -541.333763785926 -0.000065343134 -541.333764240639 -0.000000454713 -541.333764266765 -0.000000026127 -541.333764277378 -0.000000010613 -541.333764283539 -0.000000006161 -541.333764286381 -0.000000002841 -541.333764287693 -0.000000001312 -541.333764288112 -0.000000000418 -541.333764288318 -0.000000000207 -541.333764288445 -0.000000000127 -541.333764288477 -0.000000000032 -541.333764288498 -0.000000000021 -541.333764288500 -0.000000000002 -541.333764288511 -0.000000000011 -541.333764288507 0.000000000004 -541.333764289 28 0.5622 5.352286144732e+02 -2.850601539483e+03 9.759762463579e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.5622 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -541.162565720299 -541.236490230309 -0.073924510010 -541.319895497285 -0.083405266977 -541.337805200236 -0.017909702951 -541.340030115318 -0.002224915082 -541.340962252606 -0.000932137287 -541.341219566343 -0.000257313737 -541.341331756665 -0.000112190323 -541.341356968683 -0.000025212018 -541.341361552138 -0.000004583455 -541.341363331956 -0.000001779818 -541.341431462684 -0.000068130728 -541.341431980674 -0.000000517990 -541.341432058315 -0.000000077642 -541.341432094291 -0.000000035976 -541.341432135726 -0.000000041435 -541.341432157796 -0.000000022070 -541.341432163972 -0.000000006176 -541.341432164575 -0.000000000603 -541.341432164661 -0.000000000087 -541.341432164679 -0.000000000018 -541.341432164680 -0.000000000001 -541.341432164687 -0.000000000006 -541.341432165 23 0.7720 5.351708092290e+02 -2.849954306005e+03 9.756909558732e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7720 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -541.180563409263 -541.252670480426 -0.072107071163 -541.331973102749 -0.079302622323 -541.348968631164 -0.016995528415 -541.350753992677 -0.001785361513 -541.351441034683 -0.000687042007 -541.351612712203 -0.000171677520 -541.351681668613 -0.000068956409 -541.351694548504 -0.000012879891 -541.351696315352 -0.000001766849 -541.351758509112 -0.000062193760 -541.351758961439 -0.000000452328 -541.351758987317 -0.000000025878 -541.351759005117 -0.000000017799 -541.351759011527 -0.000000006411 -541.351759014446 -0.000000002918 -541.351759015383 -0.000000000937 -541.351759015583 -0.000000000200 -541.351759015624 -0.000000000042 -541.351759015646 -0.000000000021 -541.351759015645 0.000000000001 -541.351759016 21 0.8869 5.351062385934e+02 -2.849413014605e+03 9.754585094789e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.8869 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -541.197614199174 -541.268327807206 -0.070713608032 -541.344699849926 -0.076372042720 -541.360808866020 -0.016109016094 -541.362635610681 -0.001826744661 -541.363228340376 -0.000592729695 -541.363368924453 -0.000140584077 -541.363422623844 -0.000053699391 -541.363431657448 -0.000009033605 -541.363485508538 -0.000053851090 -541.363486105452 -0.000000596914 -541.363486203580 -0.000000098128 -541.363486288127 -0.000000084547 -541.363486316968 -0.000000028841 -541.363486323713 -0.000000006745 -541.363486325017 -0.000000001304 -541.363486325267 -0.000000000250 -541.363486325324 -0.000000000057 -541.363486325337 -0.000000000013 -541.363486325341 -0.000000000004 -541.363486325 20 0.9473 5.350415141554e+02 -2.849052498076e+03 9.753134924050e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9473 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -541.213323145728 -541.282968073732 -0.069644928004 -541.357271152103 -0.074303078371 -541.373082966334 -0.015811814231 -541.374717035990 -0.001634069656 -541.375291051086 -0.000574015096 -541.375423936797 -0.000132885711 -541.375471207878 -0.000047271081 -541.375478136414 -0.000006928536 -541.375521826932 -0.000043690518 -541.375522310105 -0.000000483172 -541.375522351836 -0.000000041731 -541.375522392792 -0.000000040956 -541.375522401573 -0.000000008781 -541.375522404929 -0.000000003356 -541.375522405641 -0.000000000712 -541.375522405776 -0.000000000135 -541.375522405824 -0.000000000048 -541.375522405827 -0.000000000003 -541.375522406 19 0.9799 5.349807164033e+02 -2.848913987566e+03 9.752751115976e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9799 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -541.226640726753 -541.295708100792 -0.069067374038 -541.369031514595 -0.073323413803 -541.384505323860 -0.015473809266 -541.386286147135 -0.001780823275 -541.386875486775 -0.000589339640 -541.387007540911 -0.000132054136 -541.387051500964 -0.000043960053 -541.387057390809 -0.000005889844 -541.387074939971 -0.000017549162 -541.387075417003 -0.000000477032 -541.387075450852 -0.000000033850 -541.387075474711 -0.000000023858 -541.387075480425 -0.000000005714 -541.387075482412 -0.000000001987 -541.387075482850 -0.000000000438 -541.387075482922 -0.000000000072 -541.387075482936 -0.000000000014 -541.387075482937 -0.000000000001 -541.387075483 19 0.9986 5.349266725980e+02 -2.849040194459e+03 9.753637199143e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9986 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -541.235963295651 -541.305323623658 -0.069360328008 -541.379417262366 -0.074093638708 -541.394999051376 -0.015581789010 -541.396838983882 -0.001839932506 -541.397471495103 -0.000632511221 -541.397603495348 -0.000132000245 -541.397646029194 -0.000042533846 -541.397651927774 -0.000005898580 -541.397647579047 0.000004348727 -541.397648047500 -0.000000468454 -541.397648087250 -0.000000039749 -541.397648121630 -0.000000034380 -541.397648129437 -0.000000007808 -541.397648131789 -0.000000002351 -541.397648132391 -0.000000000602 -541.397648132521 -0.000000000130 -541.397648132570 -0.000000000049 -541.397648132590 -0.000000000020 -541.397648132590 -0.000000000000 -541.397648133 20 1.0099 5.348818435853e+02 -2.849477208522e+03 9.756013623971e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0099 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -541.240254929955 -541.310943263175 -0.070688333221 -541.388013484464 -0.077070221289 -541.404099308910 -0.016085824446 -541.406061394817 -0.001962085908 -541.406768047854 -0.000706653037 -541.406898912935 -0.000130865081 -541.406942230152 -0.000043317217 -541.406949206565 -0.000006976413 -541.406934265627 0.000014940938 -541.406934736835 -0.000000471208 -541.406934789813 -0.000000052978 -541.406934829239 -0.000000039426 -541.406934844105 -0.000000014865 -541.406934849417 -0.000000005313 -541.406934851071 -0.000000001654 -541.406934851491 -0.000000000420 -541.406934851632 -0.000000000141 -541.406934851655 -0.000000000023 -541.406934851655 -0.000000000001 -541.406934852 20 1.0172 5.348487807856e+02 -2.850283742519e+03 9.760161392936e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -541.240226873381 -541.312818640836 -0.072591767455 -541.394604803808 -0.081786162972 -541.411634545045 -0.017029741237 -541.413789851820 -0.002155306775 -541.414604375205 -0.000814523386 -541.414734237507 -0.000129862301 -541.414780197547 -0.000045960040 -541.414789266456 -0.000009068909 -541.414772443315 0.000016823141 -541.414772959020 -0.000000515706 -541.414773044631 -0.000000085611 -541.414773098521 -0.000000053889 -541.414773132461 -0.000000033941 -541.414773144229 -0.000000011768 -541.414773147324 -0.000000003095 -541.414773147921 -0.000000000597 -541.414773148084 -0.000000000163 -541.414773148100 -0.000000000016 -541.414773148105 -0.000000000005 -541.414773148 20 1.0219 5.348306110502e+02 -2.851535560563e+03 9.766443805369e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0219 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -541.237980767174 -541.312242100799 -0.074261333625 -541.399362752375 -0.087120651577 -541.417592291242 -0.018229538866 -541.419997891737 -0.002405600495 -541.420951623070 -0.000953731333 -541.421082125656 -0.000130502586 -541.421131659555 -0.000049533898 -541.421143599325 -0.000011939771 -541.421125365919 0.000018233406 -541.421125960281 -0.000000594362 -541.421126091787 -0.000000131507 -541.421126169972 -0.000000078185 -541.421126233740 -0.000000063768 -541.421126252732 -0.000000018992 -541.421126256501 -0.000000003768 -541.421126257111 -0.000000000610 -541.421126257234 -0.000000000123 -541.421126257243 -0.000000000010 -541.421126257 19 1.0251 5.348312431145e+02 -2.853335271527e+03 9.775354417765e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0251 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -541.235442728729 -541.310669096359 -0.075226367630 -541.402530643736 -0.091861547377 -541.422129356672 -0.019598712936 -541.424829540822 -0.002700184150 -541.425946737570 -0.001117196748 -541.426079864649 -0.000133127078 -541.426133265263 -0.000053400614 -541.426148611321 -0.000015346058 -541.426131962212 0.000016649108 -541.426132646202 -0.000000683990 -541.426132825023 -0.000000178821 -541.426132932086 -0.000000107063 -541.426133028077 -0.000000095991 -541.426133052502 -0.000000024425 -541.426133056176 -0.000000003674 -541.426133056700 -0.000000000524 -541.426133056790 -0.000000000090 -541.426133056798 -0.000000000007 -541.426133057 19 1.0272 5.348538285155e+02 -2.855748011533e+03 9.787205367099e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0272 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -541.233636919285 -541.309176384139 -0.075539464855 -541.404577998186 -0.095401614047 -541.425581369434 -0.021003371248 -541.428595143469 -0.003013774035 -541.429887629627 -0.001292486158 -541.430024825331 -0.000137195704 -541.430081876255 -0.000057050923 -541.430100649769 -0.000018773514 -541.430103177329 -0.000002527560 -541.430088983937 0.000014193392 -541.430089476591 -0.000000492654 -541.430089565409 -0.000000088817 -541.430089600491 -0.000000035082 -541.430089645247 -0.000000044757 -541.430089655223 -0.000000009976 -541.430089656801 -0.000000001577 -541.430089656937 -0.000000000136 -541.430089656965 -0.000000000028 -541.430089656976 -0.000000000011 -541.430089657 20 1.0285 5.348969978041e+02 -2.858693759301e+03 9.801609742287e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0285 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -541.232840013233 -541.308340395451 -0.075500382218 -541.406070588063 -0.097730192612 -541.428340408936 -0.022269820873 -541.431648017446 -0.003307608510 -541.433110054743 -0.001462037297 -541.433252477297 -0.000142422555 -541.433312714010 -0.000060236713 -541.433334462547 -0.000021748537 -541.433337557242 -0.000003094694 -541.433324529861 0.000013027380 -541.433325041257 -0.000000511396 -541.433325139352 -0.000000098094 -541.433325178392 -0.000000039041 -541.433325228527 -0.000000050135 -541.433325238132 -0.000000009605 -541.433325239567 -0.000000001435 -541.433325239686 -0.000000000119 -541.433325239710 -0.000000000024 -541.433325239720 -0.000000000010 -541.433325240 20 1.0294 5.349523044646e+02 -2.861901397219e+03 9.817263744984e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0294 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -541.232804179887 -541.308139151261 -0.075334971374 -541.407320197389 -0.099181046128 -541.430650731858 -0.023330534470 -541.434215717719 -0.003564985861 -541.435834315808 -0.001618598088 -541.435982044122 -0.000147728314 -541.436044956689 -0.000062912566 -541.436069114628 -0.000024157939 -541.436072671475 -0.000003556847 -541.436058916882 0.000013754593 -541.436059437163 -0.000000520281 -541.436059539743 -0.000000102581 -541.436059581516 -0.000000041773 -541.436059634841 -0.000000053325 -541.436059644044 -0.000000009202 -541.436059645414 -0.000000001370 -541.436059645516 -0.000000000102 -541.436059645547 -0.000000000031 -541.436059645547 0.000000000000 -541.436059646 20 1.0299 5.350082394125e+02 -2.865060121369e+03 9.832681057973e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0299 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -541.233166558483 -541.308341147437 -0.075174588954 -541.408441388280 -0.100100240843 -541.432631342424 -0.024189954144 -541.436414419498 -0.003783077075 -541.438174084252 -0.001759664753 -541.438326973873 -0.000152889621 -541.438392139259 -0.000065165386 -541.438418267423 -0.000026128164 -541.438422197396 -0.000003929972 -541.438407169224 0.000015028171 -541.438407703297 -0.000000534073 -541.438407810661 -0.000000107364 -541.438407854807 -0.000000044146 -541.438407910505 -0.000000055698 -541.438407919471 -0.000000008966 -541.438407920797 -0.000000001325 -541.438407920886 -0.000000000089 -541.438407920914 -0.000000000028 -541.438407920916 -0.000000000002 -541.438407921 20 1.0302 5.350599606378e+02 -2.868011291860e+03 9.847096047421e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0302 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -541.233704177008 -541.308684288147 -0.074980111139 -541.409376227684 -0.100691939537 -541.434301150755 -0.024924923071 -541.438290837894 -0.003989687139 -541.440189086555 -0.001898248661 -541.440346494501 -0.000157407946 -541.440413478354 -0.000066983852 -541.440441300448 -0.000027822095 -541.440445578886 -0.000004278438 -541.440424957826 0.000020621060 -541.440425500038 -0.000000542212 -541.440425612554 -0.000000112517 -541.440425659708 -0.000000047154 -541.440425718386 -0.000000058678 -541.440425727341 -0.000000008955 -541.440425728634 -0.000000001293 -541.440425728718 -0.000000000084 -541.440425728738 -0.000000000020 -541.440425728740 -0.000000000002 -541.440425729 20 1.0304 5.351048915233e+02 -2.870708919322e+03 9.860291787746e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0304 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -541.234188999904 -541.309165824617 -0.074976824713 -541.410365495032 -0.101199670416 -541.435773926537 -0.025408431504 -541.439897898516 -0.004123971979 -541.441901162724 -0.002003264209 -541.442063479933 -0.000162317209 -541.442132281300 -0.000068801367 -541.442161562007 -0.000029280707 -541.442166128732 -0.000004566725 -541.442141632912 0.000024495820 -541.442142191480 -0.000000558568 -541.442142310790 -0.000000119310 -541.442142361920 -0.000000051130 -541.442142424921 -0.000000063001 -541.442142434092 -0.000000009172 -541.442142435369 -0.000000001277 -541.442142435460 -0.000000000091 -541.442142435472 -0.000000000011 -541.442142435488 -0.000000000016 -541.442142435 20 1.0306 5.351489887752e+02 -2.873210195092e+03 9.872515945162e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0306 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -541.234406193764 -541.308558860801 -0.074152667037 -541.409528120248 -0.100969259447 -541.436117599769 -0.026589479522 -541.440649408623 -0.004531808853 -541.442908343580 -0.002258934957 -541.443073004581 -0.000164661001 -541.443142587207 -0.000069582627 -541.443173728912 -0.000031141704 -541.443178714278 -0.000004985366 -541.443151299889 0.000027414389 -541.443151861838 -0.000000561949 -541.443151977609 -0.000000115771 -541.443152028021 -0.000000050413 -541.443152087039 -0.000000059017 -541.443152096456 -0.000000009417 -541.443152097873 -0.000000001417 -541.443152097977 -0.000000000104 -541.443152097988 -0.000000000011 -541.443152097997 -0.000000000009 -541.443152098 20 1.0306 5.351673074137e+02 -2.875163181611e+03 9.882155202908e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0306 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -541.233941224711 -541.309090805038 -0.075149580327 -541.411251450994 -0.102160645957 -541.437382573944 -0.026131122949 -541.441709675397 -0.004327101454 -541.443896090272 -0.002186414874 -541.444069424456 -0.000173334184 -541.444142149532 -0.000072725077 -541.444174164927 -0.000032015394 -541.444179301735 -0.000005136808 -541.444155281060 0.000024020675 -541.444155851474 -0.000000570414 -541.444155975540 -0.000000124066 -541.444156030602 -0.000000055062 -541.444156096415 -0.000000065813 -541.444156106259 -0.000000009844 -541.444156107641 -0.000000001381 -541.444156107761 -0.000000000121 -541.444156107793 -0.000000000032 -541.444156107807 -0.000000000014 -541.444156108 20 1.0310 5.352169596193e+02 -2.876832157713e+03 9.890179761542e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0310 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -541.235146156307 -541.309370393250 -0.074224236943 -541.410864119874 -0.101493726624 -541.437986754099 -0.027122634225 -541.442684742778 -0.004697988678 -541.445105819261 -0.002421076483 -541.445280061311 -0.000174242050 -541.445352719258 -0.000072657947 -541.445386026195 -0.000033306937 -541.445391496611 -0.000005470416 -541.445368654718 0.000022841893 -541.445369210101 -0.000000555383 -541.445369331896 -0.000000121795 -541.445369385562 -0.000000053666 -541.445369448660 -0.000000063098 -541.445369458754 -0.000000010094 -541.445369460201 -0.000000001447 -541.445369460358 -0.000000000158 -541.445369460382 -0.000000000023 -541.445369460390 -0.000000000008 -541.445369460 20 1.0307 5.352210771823e+02 -2.878218004229e+03 9.897068296430e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0307 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -541.235595241840 -541.309862312263 -0.074267070423 -541.411448456424 -0.101586144161 -541.438834930821 -0.027386474397 -541.443608006483 -0.004773075662 -541.446109102603 -0.002501096120 -541.446286041491 -0.000176938888 -541.446359218951 -0.000073177461 -541.446393078253 -0.000033859302 -541.446398708785 -0.000005630531 -541.446366501062 0.000032207723 -541.446367046730 -0.000000545669 -541.446367166798 -0.000000120067 -541.446367220921 -0.000000054123 -541.446367282965 -0.000000062044 -541.446367294153 -0.000000011189 -541.446367295653 -0.000000001500 -541.446367295817 -0.000000000164 -541.446367295856 -0.000000000039 -541.446367295856 -0.000000000000 -541.446367296 20 1.0309 5.352573435797e+02 -2.879719179171e+03 9.904381376896e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0309 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -541.235549460209 -541.309563326759 -0.074013866550 -541.411193474727 -0.101630147968 -541.439190023033 -0.027996548306 -541.444174047779 -0.004984024746 -541.446853198268 -0.002679150488 -541.447038557963 -0.000185359695 -541.447114963252 -0.000076405289 -541.447151100253 -0.000036137001 -541.447157210246 -0.000006109993 -541.447122823904 0.000034386342 -541.447123376350 -0.000000552445 -541.447123497531 -0.000000121181 -541.447123552271 -0.000000054740 -541.447123613677 -0.000000061406 -541.447123626186 -0.000000012510 -541.447123627748 -0.000000001561 -541.447123627919 -0.000000000172 -541.447123627952 -0.000000000033 -541.447123627963 -0.000000000011 -541.447123628 20 1.0309 5.352690050990e+02 -2.881085839968e+03 9.911104797783e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0309 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -541.236859859095 -541.310627639167 -0.073767780072 -541.411541891889 -0.100914252723 -541.439779316964 -0.028237425074 -541.444809333767 -0.005030016803 -541.447528211698 -0.002718877931 -541.447713933214 -0.000185721515 -541.447790332958 -0.000076399744 -541.447826662562 -0.000036329605 -541.447832857955 -0.000006195393 -541.447782599048 0.000050258907 -541.447783155407 -0.000000556359 -541.447783277553 -0.000000122146 -541.447783333220 -0.000000055667 -541.447783394275 -0.000000061056 -541.447783408341 -0.000000014065 -541.447783409977 -0.000000001636 -541.447783410164 -0.000000000188 -541.447783410189 -0.000000000025 -541.447783410198 -0.000000000009 -541.447783410 20 1.0311 5.352960243398e+02 -2.882175978746e+03 9.916395140266e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0311 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -541.235804527256 -541.309378139981 -0.073573612725 -541.410808654443 -0.101430514462 -541.439632484630 -0.028823830187 -541.444924698776 -0.005292214146 -541.447863754397 -0.002939055621 -541.448051804733 -0.000188050336 -541.448127638216 -0.000075833483 -541.448163853792 -0.000036215576 -541.448170129161 -0.000006275369 -541.448106384981 0.000063744180 -541.448106935888 -0.000000550907 -541.448107054085 -0.000000118197 -541.448107108299 -0.000000054214 -541.448107165526 -0.000000057227 -541.448107179934 -0.000000014408 -541.448107181448 -0.000000001515 -541.448107181623 -0.000000000175 -541.448107181657 -0.000000000034 -541.448107181660 -0.000000000004 -541.448107182 20 1.0308 5.352827580723e+02 -2.882518926683e+03 9.918215851707e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067815 LenY= 3220991749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0308 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) 0.000 0.000 0.000 0.000 0.000 0.000 138.887 1.285 144.237 1.487 -6.259 118.227 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 C C C C C C C H H H H H H H H H H C C C C H H C H H H H O 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 13 13 13 13 1 1 13 1 1 1 1 17 0.05526 0.05030 0.05360 -0.00621 0.40297 -0.00604 -0.00069 0.00026 -0.00034 -0.00049 0.00041 0.00568 0.00028 0.00034 0.00592 0.00111 0.00139 0.07100 -0.11166 -0.10265 0.02797 0.00914 0.00849 -0.00893 -0.01230 -0.00259 -0.00216 -0.00132 -0.05692 31.06050 28.27620 30.12721 -3.49302 226.50923 -3.39452 -0.38901 0.58480 -0.76537 -1.08591 0.90609 12.69558 0.61580 0.76099 13.22919 2.49070 3.11077 39.90708 -62.76214 -57.69677 15.72147 20.42511 18.97111 -5.02199 -27.49010 -5.77817 -4.83542 -2.94653 17.25183 11.08316 10.08965 10.75014 -1.24640 80.82413 -1.21125 -0.13881 0.20867 -0.27310 -0.38748 0.32331 4.53010 0.21973 0.27154 4.72050 0.88874 1.11000 14.23984 -22.39509 -20.58764 5.60981 7.28819 6.76936 -1.79197 -9.80915 -2.06179 -1.72540 -1.05139 6.15588 10.36067 9.43192 10.04936 -1.16515 75.55535 -1.13229 -0.12976 0.19507 -0.25530 -0.36222 0.30224 4.23479 0.20541 0.25384 4.41278 0.83081 1.03764 13.31157 -20.93520 -19.24557 5.24412 6.81308 6.32808 -1.67516 -9.16971 -1.92739 -1.61292 -0.98286 5.75459 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 0.032466 -0.005056 0.032434 -0.021085 0.231054 -0.021346 0.028257 -0.005692 -0.004545 -0.005620 -0.006126 -0.010799 -0.006513 -0.005638 -0.010739 0.003848 0.007190 -0.075222 0.270995 0.323125 -0.000084 0.027985 0.025947 0.000779 -0.001262 -0.007083 -0.002556 -0.006173 0.290160 -0.027860 -0.022578 -0.018517 0.022277 -0.465045 0.000808 -0.019130 0.005963 -0.004657 -0.001310 0.005544 0.020869 0.004419 -0.006246 0.016106 -0.000668 -0.007413 -0.099504 0.267618 0.236936 0.000061 -0.024114 -0.026039 -0.013501 0.001947 0.001896 0.001231 0.002192 0.195001 -0.004606 0.027634 -0.013917 -0.001192 0.233991 0.020538 -0.009127 -0.000271 0.009202 0.006931 0.000582 -0.010070 0.002094 0.011885 -0.005367 -0.003180 0.000224 0.174726 -0.538613 -0.560061 0.000023 -0.003871 0.000091 0.012722 -0.000685 0.005187 0.001325 0.003981 -0.485161 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 -0.000992 0.006079 0.018444 0.004339 0.137156 0.000603 0.000631 -0.008404 -0.001006 0.003194 0.011321 0.001055 -0.006208 0.003880 0.001308 -0.012596 0.007360 -0.003875 0.075359 -0.007217 0.000488 0.038888 -0.034425 0.004449 -0.001238 -0.005684 0.000975 -0.002035 -0.014583 -0.039744 -0.031051 -0.038128 -0.005395 -0.719430 -0.003710 0.008937 -0.006733 -0.005865 -0.005287 -0.001057 -0.000285 0.004067 0.006932 -0.000057 0.009671 0.013655 -0.009336 0.248952 0.005788 -0.004087 -0.002981 0.008994 0.000977 -0.006907 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