Gaussian 16 23-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 25 25 (5D, 7F) def2SVP 108.0963 0 1 AuxInfo=1/0/N:1;4;9;10;11;12;13;16;19;2;3;5;6;7;8;14;15;17;18;20;21;22;23;24;25/rA:25nC0H0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.033,-.0785,-.016;-2.1025,-.0016,-1.1032;-2.014,.8228,.6015;-3.9804,-.0479,.0896;-4.2375,-.1211,1.1533;-4.3032,.9031,-.3513;-4.3352,-.913,-.4835;-2.0288,-1.0592,.4601;-.1465,-.044,-.0938;.3711,1.2978,-.6367;.5498,-.1136,1.2721;.4975,-1.1176,-.8481;1.8664,1.2395,-.1814;.2593,1.3827,-1.7276;-.1614,2.1487,-.1762;1.9566,-.0621,.661;.3422,-1.0454,1.8209;.3169,.7455,1.9214;1.8895,-1.288,-.2811;.2502,-1.3328,-1.8926;2.5639,1.223,-1.0328;2.128,2.1123,.4354;2.8033,-.0758,1.3628;2.0325,-2.2277,.2874;2.6613,-1.2757,-1.069; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9594538.1.houk_pod_xgold.q/Gau-24803.inp" -scrdir="/work/9594538.1.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 A-TS-ethane-ABO-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 12 1 1 12 1 1 1 1 12 12 12 12 12 1 1 12 1 1 12 1 1 1 1 1 1 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 1 1 1 0 0 0 0 0 1 1 0 1 1 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 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. -10.29150 -10.28893 -10.28672 -10.28149 -0.97481 -0.83235 -0.82288 -0.78705 -0.77681 -0.70753 -0.68421 -0.63530 -0.60215 -0.56444 -0.54401 -0.53861 -0.51657 -0.51354 -0.48164 -0.45518 -0.45444 -0.44973 -0.44005 -0.42169 -0.41485 -0.40805 -0.40597 -0.38352 -0.36264 -0.25875 0.02572 0.12810 0.14441 0.16263 0.17266 0.18982 0.19297 0.19948 0.21087 0.21907 0.22540 0.22867 0.23017 0.24124 0.24502 0.25332 0.25491 0.26281 0.28395 0.30081 0.30658 0.31502 0.32227 0.35837 0.38465 0.40507 0.47075 0.50001 0.51057 0.52388 0.53451 0.54237 0.55208 0.57880 0.59252 0.61583 0.62696 0.64949 0.67142 0.68298 0.68988 0.69165 0.71618 0.72117 0.72515 0.73848 0.74131 0.75046 0.75747 0.76545 0.76997 0.77456 0.78015 0.78343 0.78722 0.79133 0.79507 0.80196 0.80593 0.81689 0.82395 0.83309 0.83959 0.84714 0.86801 0.89922 0.92657 0.99478 1.02245 1.03205 1.04527 1.07435 1.12198 1.17528 1.22290 1.22605 1.27241 1.29410 1.31412 1.33289 1.35478 1.39332 1.41603 1.47374 1.48740 1.54621 1.56827 1.59800 1.60720 1.62586 1.64046 1.67643 1.68616 1.71156 1.74349 1.77288 1.77974 1.79939 1.80961 1.82497 1.83881 1.84577 1.85404 1.86860 1.87792 1.88186 1.90137 1.91804 1.93874 1.94627 1.95210 1.96228 1.97171 1.99707 2.01574 2.01642 2.03043 2.05207 2.08483 2.08852 2.09237 2.10264 2.12358 2.13523 2.14158 2.15520 2.19201 2.19923 2.22946 2.27146 2.30946 2.31711 2.32011 2.33040 2.34110 2.35684 2.38567 2.39480 2.42966 2.46902 2.48464 2.50252 2.54932 2.56083 2.56743 2.61336 2.64083 2.67125 2.68818 2.71946 2.73968 2.78132 2.79443 2.86397 2.88286 2.91423 2.93071 2.95652 2.97706 2.99898 3.00305 3.01249 3.04031 3.04909 3.05556 3.06088 3.07886 3.13142 3.14905 3.19245 3.20460 -10.30953 -10.30371 -10.29844 -10.29419 -10.29360 -10.29184 -10.29015 -10.28637 -10.27801 -0.97396 -0.83384 -0.82179 -0.78892 -0.77745 -0.71910 -0.67644 -0.63411 -0.59489 -0.56304 -0.55370 -0.53290 -0.52099 -0.51837 -0.47922 -0.46061 -0.45807 -0.44758 -0.43930 -0.42138 -0.41172 -0.41020 -0.40257 -0.39110 -0.38188 -0.22742 0.03353 0.12523 0.14371 0.16390 0.17348 0.18815 0.19398 0.20124 0.21166 0.21926 0.22338 0.22452 0.22836 0.23501 0.24313 0.24848 0.25451 0.26321 0.28454 0.29471 0.30320 0.30989 0.32429 0.36073 0.38350 0.40863 0.47346 0.50048 0.50923 0.52459 0.53652 0.54089 0.55342 0.56189 0.59973 0.61339 0.63280 0.65092 0.67714 0.68434 0.69141 0.69811 0.71630 0.72158 0.72698 0.73647 0.73995 0.75671 0.75989 0.76176 0.77016 0.77339 0.77787 0.78184 0.78448 0.78878 0.79089 0.80255 0.80585 0.81623 0.82351 0.83431 0.83974 0.84750 0.86901 0.89493 0.92370 0.98706 1.01810 1.03236 1.04709 1.07551 1.12212 1.17629 1.22147 1.22648 1.27112 1.29022 1.30462 1.32751 1.35128 1.39504 1.41664 1.47590 1.49178 1.55004 1.56515 1.59650 1.60785 1.62105 1.64109 1.67602 1.68717 1.71268 1.74078 1.77457 1.77944 1.79785 1.80741 1.82606 1.83616 1.84417 1.85442 1.87124 1.87761 1.88005 1.90446 1.91567 1.93877 1.94477 1.95021 1.96728 1.97488 1.99656 2.01859 2.02585 2.02985 2.04840 2.07437 2.07900 2.09272 2.09765 2.12372 2.13182 2.14209 2.16653 2.19757 2.20290 2.23476 2.27481 2.31181 2.32061 2.32298 2.32946 2.34214 2.35977 2.38399 2.39539 2.43086 2.46852 2.48970 2.50451 2.53931 2.54765 2.55888 2.61684 2.63977 2.67370 2.68669 2.72254 2.74312 2.78461 2.79272 2.85234 2.88450 2.91157 2.93155 2.95715 2.97326 2.99317 3.00056 3.00498 3.03740 3.04533 3.05402 3.06096 3.07867 3.13194 3.14829 3.19544 3.20926 0.4416 0.3512 0.0160 0.5645 -61.1411 -58.9832 -57.3340 -0.2538 0.0178 0.0867 -1.9883 0.1696 1.8188 -0.2538 0.0178 0.0867 20.1642 2.3749 -2.4854 -1.2949 -0.7625 -1.1757 -0.6342 -0.3121 2.8820 0.1396 -1617.4059 -377.4081 -256.6584 -0.9134 3.4529 -0.8967 -0.7638 -1.9048 1.3153 -308.3016 -286.1240 -103.2463 0.7288 2.7735 0.5830 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;4;9;10;11;12;13;16;19;2;3;5;6;7;8;14;15;17;18;20;21;22;23;24;25/rA:25nC0H0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.701,-.0707,-.0533;-2.1206,.0065,-1.0705;-2.1059,.7588,.5388;-4.6908,-.033,.1253;-4.6509,-.1199,1.2043;-4.7173,.9459,-.3526;-4.67,-.9391,-.4999;-2.0647,-1.0148,.3834;-.1905,-.0231,-.0804;.4061,1.301,-.6408;.5482,-.1018,1.2746;.4907,-1.1385,-.8237;1.8808,1.2571,-.1593;.3068,1.3604,-1.7351;-.1334,2.1632,-.2144;1.9539,-.0506,.6596;.3401,-1.0355,1.8202;.3254,.7551,1.931;1.9,-1.2427,-.3192;.1162,-1.579,-1.7479;2.6023,1.2591,-.9904;2.118,2.1237,.4758;2.7967,-.0885,1.3635;2.0817,-2.1975,.2125;2.6642,-1.1806,-1.1144; 0.000000 1.102955 0.000000 1.096551 1.776417 0.000000 2.995381 2.835112 2.734957 0.000000 3.207181 3.404910 2.773514 1.083220 0.000000 3.197034 2.853216 2.765762 1.089679 1.887974 0.000000 3.125402 2.778362 3.245946 1.101050 1.890972 1.891308 0.000000 1.101993 1.777676 1.780831 2.815563 2.857185 3.379764 2.752026 0.000000 1.511538 2.169414 2.159470 4.505068 4.642772 4.637397 4.591381 2.170503 0.000000 2.581990 2.871299 2.827620 5.324065 5.567510 5.143836 5.550190 3.537896 1.556681 0.000000 2.612190 3.554366 2.885485 5.364063 5.199628 5.609941 5.574881 2.907727 1.545281 2.378391 0.000000 2.556792 2.861922 3.492519 5.382447 5.620158 5.629369 5.174628 2.828783 1.503495 2.447789 2.341127 0.000000 3.821465 4.290084 4.077870 6.703117 6.813142 6.608295 6.917485 4.585032 2.436243 1.551897 2.382947 2.848239 0.000000 2.984575 2.857780 3.369463 5.511762 5.950685 5.227353 5.619790 3.969085 2.213464 1.100352 3.354756 2.666283 2.229556 0.000000 2.733798 3.054960 2.535815 5.070414 5.256752 4.744829 5.503290 3.766563 2.191184 1.102875 2.795010 3.414961 2.209344 1.774977 0.000000 3.723837 4.426898 4.141361 6.666169 6.627561 6.820733 6.782996 4.141795 2.268607 2.431720 1.535154 2.350458 1.544637 3.230798 3.165678 0.000000 2.933851 3.936620 3.293076 5.402587 5.111539 5.850208 5.522034 2.801356 2.217863 3.394187 1.101349 2.650180 3.398320 4.287413 3.820508 2.218446 0.000000 2.953997 3.943615 2.801664 5.389261 5.104628 5.538994 5.808032 3.352615 2.217581 2.630378 1.102203 3.346878 2.653487 3.715778 2.606972 2.217579 1.794180 0.000000 3.796311 4.276695 4.559507 6.715691 6.818856 6.969969 6.579483 4.032906 2.432014 2.967409 2.381086 1.500522 2.504953 3.364385 3.968149 1.543475 2.655885 3.396290 0.000000 2.906681 2.824184 3.953641 5.385799 5.793966 5.628936 4.987448 3.101117 2.301135 3.098997 3.391767 1.090121 3.698668 2.945602 4.051875 3.392473 3.616173 4.361900 2.309955 0.000000 4.600520 4.886764 4.975459 7.490261 7.702423 7.354021 7.613026 5.370121 3.204945 2.224198 3.346860 3.199226 1.100558 2.415331 2.983892 2.204137 4.275816 3.738076 2.683757 3.848199 0.000000 4.436236 4.983837 4.439350 7.150830 7.168159 6.985353 7.510595 5.230035 3.201133 2.203211 2.838146 3.870248 1.100351 2.958171 2.355156 2.188200 3.866445 2.684058 3.465904 4.760421 1.769741 0.000000 4.715672 5.487520 5.043151 7.589453 7.449416 7.776645 7.742555 5.044951 3.318500 3.415081 2.250322 3.347217 2.228995 4.230816 4.018190 1.098754 2.672201 2.672372 2.228846 4.368845 2.719288 2.478432 0.000000 4.347768 4.915572 5.136288 7.110533 7.115337 7.511787 6.904771 4.315097 3.158571 3.971800 2.805672 2.174050 3.480340 4.427427 4.909685 2.196747 2.639716 3.841382 1.107898 2.844050 3.696773 4.329411 2.506768 0.000000 4.627464 4.930070 5.408141 7.546596 7.746816 7.719449 7.363861 4.963202 3.249384 3.388483 3.368840 2.193326 2.732829 3.521294 4.451762 2.220133 3.746329 4.300288 1.104617 2.655589 2.443651 3.707571 2.711132 1.770367 0.000000 3.1415862 0.8278220 0.7773492 Grimme-D2 -0.0177993978 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= 215 215 215 215 215 MxSgAt= 25 MxSgA2= 25. 0 forward 108.0963 0 1 AuxInfo=1/0/N:1;4;9;10;11;12;13;16;19;2;3;5;6;7;8;14;15;17;18;20;21;22;23;24;25/rA:25nC0H0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.033,-.0785,-.016;-2.1025,-.0016,-1.1032;-2.014,.8228,.6015;-3.9804,-.0479,.0896;-4.2375,-.1211,1.1533;-4.3032,.9031,-.3513;-4.3352,-.913,-.4835;-2.0288,-1.0592,.4601;-.1465,-.044,-.0938;.3711,1.2978,-.6367;.5498,-.1136,1.2721;.4975,-1.1176,-.8481;1.8664,1.2395,-.1814;.2593,1.3827,-1.7276;-.1614,2.1487,-.1762;1.9566,-.0621,.661;.3422,-1.0454,1.8209;.3169,.7455,1.9214;1.8895,-1.288,-.2811;.2502,-1.3328,-1.8926;2.5639,1.223,-1.0328;2.128,2.1123,.4354;2.8033,-.0758,1.3628;2.0325,-2.2277,.2874;2.6613,-1.2757,-1.069; 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;4;9;10;11;12;13;16;19;2;3;5;6;7;8;14;15;17;18;20;21;22;23;24;25/rA:25nC0H0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.033,-.0785,-.016;-2.1025,-.0017,-1.1032;-2.014,.8228,.6015;-3.9804,-.0479,.0895;-4.2375,-.1211,1.1533;-4.3032,.9031,-.3513;-4.3352,-.913,-.4835;-2.0288,-1.0592,.4601;-.1465,-.044,-.0938;.3711,1.2978,-.6367;.5498,-.1136,1.2721;.4975,-1.1175,-.8481;1.8664,1.2395,-.1814;.2593,1.3827,-1.7276;-.1614,2.1487,-.1762;1.9565,-.0621,.661;.3422,-1.0454,1.8209;.3169,.7455,1.9214;1.8895,-1.288,-.2811;.2502,-1.3328,-1.8926;2.5639,1.223,-1.0327;2.128,2.1123,.4354;2.8033,-.0758,1.3628;2.0325,-2.2277,.2874;2.6613,-1.2757,-1.0689; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0177849915 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 0 108.0963 AuxInfo=1/0/N:1;4;9;10;11;12;13;16;19;2;3;5;6;7;8;14;15;17;18;20;21;22;23;24;25/rA:25nC0H0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1115,-.0682,-.0127;-2.1287,.0083,-1.1031;-2.0382,.8332,.6029;-4.0134,-.0377,.0905;-4.2851,-.1105,1.1519;-4.3507,.9106,-.3483;-4.3826,-.9,-.4801;-2.0557,-1.0488,.4617;-.18,-.0349,-.0943;.3235,1.3087,-.6354;.504,-.1034,1.274;.4507,-1.1058,-.846;1.8198,1.2499,-.1797;.2128,1.3933,-1.7263;-.2091,2.1594,-.1742;1.9106,-.0519,.6629;.2954,-1.0352,1.8222;.2701,.756,1.9224;1.8428,-1.2791,-.2783;.2061,-1.3161,-1.8924;2.5169,1.2333,-1.0314;2.0812,2.1228,.4371;2.7578,-.0647,1.3645;1.9893,-2.2183,.2899;2.6125,-1.2655,-1.0684; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0177669162 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 0 108.0963 AuxInfo=1/0/N:1;4;9;10;11;12;13;16;19;2;3;5;6;7;8;14;15;17;18;20;21;22;23;24;25/rA:25nC0H0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1433,-.0681,-.011;-2.1085,.0077,-1.1021;-2.0165,.831,.6012;-4.0001,-.0379,.0897;-4.2854,-.1103,1.1488;-4.3509,.9078,-.3469;-4.3827,-.8973,-.4783;-2.0366,-1.0467,.4605;-.1665,-.0361,-.0967;.3224,1.3093,-.6359;.5048,-.1035,1.2742;.4503,-1.1043,-.8455;1.8197,1.25,-.1797;.2129,1.3937,-1.7267;-.2102,2.1599,-.1739;1.9112,-.0521,.6632;.2952,-1.0352,1.8218;.2699,.7562,1.9217;1.8428,-1.2805,-.2771;.209,-1.309,-1.8939;2.5163,1.2335,-1.0318;2.0809,2.1229,.4373;2.7589,-.0639,1.3645;1.9929,-2.2193,.2907;2.61,-1.2655,-1.0695; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0177448093 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 0 108.0963 AuxInfo=1/0/N:1;4;9;10;11;12;13;16;19;2;3;5;6;7;8;14;15;17;18;20;21;22;23;24;25/rA:25nC0H0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1752,-.0679,-.0092;-2.0904,.0069,-1.0977;-1.997,.8262,.5976;-3.9871,-.038,.089;-4.2848,-.11,1.1455;-4.3501,.9049,-.3455;-4.3818,-.8946,-.4765;-2.0195,-1.042,.4579;-.1526,-.0375,-.0993;.3211,1.3101,-.6363;.5059,-.1036,1.2744;.4498,-1.1027,-.845;1.8197,1.2502,-.1796;.213,1.3942,-1.7271;-.2113,2.1606,-.1737;1.9119,-.0522,.6635;.2949,-1.0352,1.8214;.2696,.7564,1.9208;1.8427,-1.2822,-.2758;.2125,-1.3008,-1.8958;2.5156,1.2336,-1.0322;2.0806,2.1231,.4374;2.7603,-.0629,1.3644;1.997,-2.2204,.2917;2.6072,-1.2655,-1.0707; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0177207107 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 0 108.0963 AuxInfo=1/0/N:1;4;9;10;11;12;13;16;19;2;3;5;6;7;8;14;15;17;18;20;21;22;23;24;25/rA:25nC0H0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2072,-.0677,-.0074;-2.0754,.0059,-1.0914;-1.9809,.82,.5931;-3.9742,-.0381,.0884;-4.283,-.1097,1.1422;-4.3482,.9021,-.3442;-4.3798,-.8919,-.4748;-2.0054,-1.036,.4544;-.1385,-.0389,-.1021;.3197,1.311,-.6368;.5071,-.1037,1.2747;.4496,-1.1011,-.8445;1.8196,1.2504,-.1795;.2131,1.3947,-1.7276;-.2124,2.1612,-.1736;1.9128,-.0525,.6639;.2946,-1.0352,1.8208;.2693,.7568,1.9198;1.8426,-1.2841,-.2742;.2169,-1.2912,-1.8979;2.5149,1.2337,-1.0326;2.0804,2.1233,.4375;2.7618,-.0619,1.3643;2.0015,-2.2217,.2928;2.6042,-1.2656,-1.0719; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0176958652 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 0 108.0963 AuxInfo=1/0/N:1;4;9;10;11;12;13;16;19;2;3;5;6;7;8;14;15;17;18;20;21;22;23;24;25/rA:25nC0H0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2394,-.0675,-.0055;-2.0643,.0049,-1.0837;-1.9687,.8128,.588;-3.9612,-.0382,.0877;-4.2803,-.1095,1.139;-4.3453,.8993,-.343;-4.3768,-.8893,-.4732;-1.9953,-1.0293,.4504;-.1244,-.0401,-.1051;.3183,1.3122,-.6374;.5086,-.1039,1.275;.4494,-1.0996,-.8442;1.8195,1.2506,-.1795;.2132,1.3955,-1.7282;-.2138,2.1617,-.1734;1.9139,-.0527,.6644;.2943,-1.0352,1.8201;.2689,.7571,1.9185;1.8427,-1.2864,-.2725;.2222,-1.2802,-1.9005;2.5141,1.234,-1.0331;2.0801,2.1236,.4376;2.7637,-.0606,1.3641;2.0063,-2.2233,.294;2.6011,-1.2657,-1.0731; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0176712374 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 0 108.0963 AuxInfo=1/0/N:1;4;9;10;11;12;13;16;19;2;3;5;6;7;8;14;15;17;18;20;21;22;23;24;25/rA:25nC0H0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2717,-.0673,-.0036;-2.0577,.0038,-1.0751;-1.961,.8051,.5828;-3.9485,-.0383,.087;-4.2767,-.1093,1.1359;-4.3415,.8967,-.3419;-4.3728,-.8869,-.4717;-1.9896,-1.0223,.446;-.1102,-.0413,-.1082;.3168,1.3135,-.6381;.5105,-.104,1.2754;.4496,-1.0983,-.844;1.8195,1.2509,-.1794;.2132,1.3965,-1.7289;-.2154,2.1621,-.1732;1.9153,-.053,.665;.2939,-1.0353,1.8193;.2685,.7576,1.917;1.8428,-1.289,-.2704;.2289,-1.2675,-1.9036;2.5132,1.2344,-1.0337;2.0799,2.1238,.4378;2.766,-.0592,1.3639;2.0115,-2.2252,.2954;2.5977,-1.266,-1.0743; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0176476817 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 0 108.0963 AuxInfo=1/0/N:1;4;9;10;11;12;13;16;19;2;3;5;6;7;8;14;15;17;18;20;21;22;23;24;25/rA:25nC0H0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3039,-.0671,-.0016;-2.0561,.0027,-1.0661;-1.9582,.7973,.5778;-3.9363,-.0383,.0865;-4.2725,-.109,1.1329;-4.337,.8943,-.341;-4.3682,-.8846,-.4704;-1.9887,-1.0154,.4415;-.0957,-.0423,-.1116;.3151,1.3152,-.639;.5129,-.1042,1.2757;.4501,-1.097,-.8441;1.8194,1.2513,-.1794;.2132,1.3978,-1.7297;-.2175,2.1625,-.1729;1.9172,-.0534,.6657;.2937,-1.0353,1.8182;.2682,.7581,1.9151;1.8431,-1.2921,-.2679;.2373,-1.2526,-1.9073;2.5123,1.2349,-1.0343;2.0798,2.124,.4381;2.769,-.0575,1.3635;2.0171,-2.2276,.2972;2.5941,-1.2667,-1.0753; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0176255945 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 0 108.0963 AuxInfo=1/0/N:1;4;9;10;11;12;13;16;19;2;3;5;6;7;8;14;15;17;18;20;21;22;23;24;25/rA:25nC0H0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3358,-.067,.0004;-2.0597,.0018,-1.0573;-1.9606,.7898,.5733;-3.9257,-.0383,.086;-4.2682,-.1088,1.1304;-4.3323,.8923,-.3402;-4.3636,-.8825,-.4693;-1.9931,-1.009,.4371;-.0806,-.0432,-.1154;.3133,1.3172,-.64;.5159,-.1043,1.2761;.451,-1.0956,-.8444;1.8193,1.2519,-.1794;.2131,1.3998,-1.7308;-.2202,2.1627,-.1725;1.9196,-.0539,.6666;.2935,-1.0354,1.8169;.268,.7587,1.9129;1.8435,-1.2961,-.2648;.2482,-1.2348,-1.912;2.5111,1.2357,-1.0352;2.0797,2.1243,.4384;2.7727,-.0555,1.363;2.0233,-2.2307,.2994;2.5902,-1.268,-1.0762; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0176045693 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 0 108.0963 AuxInfo=1/0/N:1;4;9;10;11;12;13;16;19;2;3;5;6;7;8;14;15;17;18;20;21;22;23;24;25/rA:25nC0H0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3667,-.067,.0024;-2.0689,.0009,-1.0491;-1.9682,.783,.5699;-3.9185,-.0382,.0858;-4.2652,-.1085,1.1286;-4.3286,.891,-.3395;-4.3599,-.8809,-.4684;-2.0028,-1.0039,.433;-.0644,-.0441,-.1199;.311,1.3198,-.6413;.5199,-.1045,1.2763;.4527,-1.0939,-.8451;1.8192,1.2525,-.1794;.2129,1.4026,-1.7321;-.2238,2.1628,-.1717;1.9229,-.0547,.6677;.2934,-1.0355,1.8152;.2682,.7595,1.9102;1.8443,-1.3011,-.2608;.2631,-1.2126,-1.918;2.5095,1.2368,-1.0364;2.0796,2.1246,.4389;2.7777,-.0527,1.3625;2.0303,-2.2349,.3027;2.5859,-1.2706,-1.0766; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0175830481 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 0 108.0963 AuxInfo=1/0/N:1;4;9;10;11;12;13;16;19;2;3;5;6;7;8;14;15;17;18;20;21;22;23;24;25/rA:25nC0H0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3949,-.0672,.0044;-2.0827,.0002,-1.0426;-1.9802,.7773,.568;-3.9178,-.0378,.0862;-4.266,-.108,1.128;-4.3284,.8908,-.339;-4.3601,-.8797,-.4677;-2.0172,-1.0009,.4295;-.0466,-.045,-.1254;.3082,1.3231,-.6429;.5252,-.1047,1.2764;.4555,-1.0915,-.8466;1.8191,1.2533,-.1796;.2126,1.4069,-1.7337;-.2287,2.1628,-.1705;1.9275,-.0558,.6691;.2938,-1.0355,1.813;.2691,.7604,1.9068;1.8455,-1.3079,-.2553;.284,-1.1844,-1.9257;2.5074,1.2387,-1.0381;2.0796,2.1248,.4396;2.7845,-.049,1.3618;2.0379,-2.2406,.3076;2.5814,-1.2754,-1.076; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0175591158 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 0 108.0963 AuxInfo=1/0/N:1;4;9;10;11;12;13;16;19;2;3;5;6;7;8;14;15;17;18;20;21;22;23;24;25/rA:25nC0H0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4176,-.0677,.0061;-2.0985,-.0001,-1.0385;-1.9936,.7733,.5683;-3.9256,-.0371,.0872;-4.2739,-.1074,1.1288;-4.335,.8916,-.3383;-4.3675,-.8788,-.467;-2.0327,-1.0007,.427;-.0278,-.0462,-.1318;.3049,1.327,-.6445;.5317,-.1048,1.2761;.4597,-1.0878,-.8488;1.8189,1.2542,-.1799;.2119,1.4127,-1.7353;-.2345,2.1627,-.1686;1.9335,-.0572,.6706;.295,-1.0354,1.8102;.2712,.7614,1.9028;1.8472,-1.3162,-.2484;.3098,-1.1533,-1.9334;2.5045,1.2412,-1.0405;2.0795,2.1249,.4404;2.7926,-.0444,1.3612;2.0443,-2.2475,.3148;2.5779,-1.2835,-1.0736; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0175254250 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 0 108.0963 AuxInfo=1/0/N:1;4;9;10;11;12;13;16;19;2;3;5;6;7;8;14;15;17;18;20;21;22;23;24;25/rA:25nC0H0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4366,-.0683,.0077;-2.116,.0004,-1.0371;-2.0085,.7713,.5705;-3.9393,-.0363,.0886;-4.2884,-.1066,1.1303;-4.3479,.8931,-.337;-4.382,-.8777,-.4661;-2.0504,-1.0028,.4256;-.0108,-.0457,-.1377;.3019,1.3309,-.6458;.5389,-.105,1.2753;.4665,-1.0844,-.8528;1.8189,1.2552,-.1803;.2108,1.4195,-1.7363;-.24,2.162,-.1657;1.9405,-.0588,.672;.2972,-1.0352,1.8073;.2749,.762,1.8993;1.8499,-1.3249,-.2411;.3354,-1.1293,-1.9394;2.5017,1.2442,-1.0432;2.0799,2.1248,.4414;2.801,-.04,1.361;2.0451,-2.2548,.3241;2.5791,-1.2953,-1.0674; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0174733929 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 0 108.0963 AuxInfo=1/0/N:1;4;9;10;11;12;13;16;19;2;3;5;6;7;8;14;15;17;18;20;21;22;23;24;25/rA:25nC0H0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.455,-.069,.0093;-2.1309,.0013,-1.0364;-2.0249,.7692,.5733;-3.957,-.0356,.0904;-4.3069,-.1056,1.1319;-4.3647,.8945,-.3349;-4.4016,-.8759,-.4646;-2.0641,-1.0061,.4242;-.0004,-.0416,-.1404;.3016,1.3341,-.6462;.5458,-.1049,1.2739;.4771,-1.0848,-.8591;1.8202,1.2566,-.1811;.2096,1.4273,-1.7364;-.2442,2.1596,-.1612;1.9479,-.0603,.6727;.3007,-1.0352,1.8042;.2806,.7625,1.8966;1.8544,-1.3322,-.2351;.3617,-1.1131,-1.9479;2.5002,1.2478,-1.0462;2.0827,2.1247,.4421;2.8093,-.0369,1.3605;2.0376,-2.2608,.3363;2.5894,-1.313,-1.0558; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0174192987 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 0 108.0963 AuxInfo=1/0/N:1;4;9;10;11;12;13;16;19;2;3;5;6;7;8;14;15;17;18;20;21;22;23;24;25/rA:25nC0H0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4738,-.0702,.0107;-2.1487,.0031,-1.0332;-2.0361,.7666,.5756;-3.9751,-.0348,.0924;-4.3254,-.1047,1.1337;-4.3818,.896,-.3323;-4.4212,-.8739,-.463;-2.085,-1.0059,.4232;.0103,-.0444,-.1463;.3023,1.3375,-.6462;.5524,-.1051,1.2721;.4872,-1.0789,-.8624;1.8225,1.2578,-.1819;.21,1.4347,-1.736;-.2458,2.1579,-.1559;1.9551,-.0614,.6728;.3052,-1.035,1.8019;.2858,.7626,1.8939;1.8592,-1.3385,-.2294;.3806,-1.1047,-1.9497;2.5,1.2507,-1.049;2.0864,2.1247,.4426;2.8163,-.0341,1.3607;2.0284,-2.2649,.3502;2.6015,-1.3317,-1.0445; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0173551112 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 0 108.0963 AuxInfo=1/0/N:1;4;9;10;11;12;13;16;19;2;3;5;6;7;8;14;15;17;18;20;21;22;23;24;25/rA:25nC0H0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4904,-.0707,.0123;-2.1601,.0027,-1.0315;-2.059,.7612,.5777;-3.9948,-.0339,.0944;-4.3453,-.1039,1.1355;-4.4005,.8976,-.3293;-4.4431,-.8715,-.4611;-2.0937,-1.0102,.4206;.0148,-.04,-.1476;.3041,1.3393,-.6456;.5585,-.1052,1.2697;.4996,-1.0797,-.8685;1.8256,1.2588,-.183;.2108,1.4428,-1.735;-.2456,2.1562,-.1512;1.9619,-.062,.6724;.3101,-1.035,1.7993;.2919,.7629,1.8907;1.8648,-1.3445,-.2239;.4084,-1.0867,-1.9631;2.5003,1.2535,-1.0523;2.0913,2.1247,.4423;2.8238,-.0312,1.3599;2.0203,-2.2675,.366;2.6139,-1.3529,-1.0326; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0172902259 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 0 108.0963 AuxInfo=1/0/N:1;4;9;10;11;12;13;16;19;2;3;5;6;7;8;14;15;17;18;20;21;22;23;24;25/rA:25nC0H0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5098,-.072,.0135;-2.1838,.0066,-1.029;-2.064,.762,.5828;-4.0113,-.0335,.0962;-4.3648,-.1038,1.1375;-4.4187,.8992,-.326;-4.4646,-.8697,-.4599;-2.1221,-1.0099,.4209;.022,-.0443,-.1529;.3066,1.3418,-.6449;.5638,-.1056,1.2674;.5107,-1.0721,-.8718;1.8295,1.2597,-.1838;.2127,1.4492,-1.7334;-.2427,2.1555,-.1456;1.9683,-.0622,.6717;.3162,-1.0351,1.7979;.297,.7621,1.8889;1.8704,-1.3485,-.2194;.4175,-1.0976,-1.9569;2.5027,1.2551,-1.0545;2.0971,2.1246,.4419;2.8285,-.0296,1.3608;2.0073,-2.268,.3793;2.6291,-1.3718,-1.0191; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0172302733 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 0 108.0963 AuxInfo=1/0/N:1;4;9;10;11;12;13;16;19;2;3;5;6;7;8;14;15;17;18;20;21;22;23;24;25/rA:25nC0H0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5259,-.0727,.0151;-2.1931,.0064,-1.0275;-2.0832,.7545,.5832;-4.0335,-.0324,.0987;-4.3817,-.104,1.1395;-4.4353,.9011,-.3223;-4.482,-.8672,-.4587;-2.1296,-1.0138,.418;.0265,-.0428,-.1554;.3094,1.3433,-.6441;.5694,-.1061,1.2644;.5224,-1.0712,-.8756;1.8336,1.2603,-.1851;.215,1.457,-1.7323;-.2411,2.1538,-.1403;1.9746,-.0622,.6711;.3219,-1.0355,1.7952;.3009,.7619,1.8847;1.8761,-1.3533,-.2141;.4435,-1.0774,-1.9713;2.5042,1.2564,-1.0579;2.1034,2.1248,.4409;2.8351,-.0264,1.3607;2.0014,-2.2688,.3945;2.6394,-1.3908,-1.0084; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0171517684 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 0 108.0963 AuxInfo=1/0/N:1;4;9;10;11;12;13;16;19;2;3;5;6;7;8;14;15;17;18;20;21;22;23;24;25/rA:25nC0H0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5463,-.0736,.0166;-2.2189,.0072,-1.0268;-2.1084,.7536,.5873;-4.0496,-.0318,.1007;-4.4032,-.1044,1.1421;-4.4553,.9033,-.3187;-4.5063,-.8652,-.4577;-2.1541,-1.017,.4175;.0306,-.0427,-.158;.3137,1.3445,-.643;.5744,-.1066,1.2619;.5354,-1.0675,-.8806;1.8389,1.2607,-.1861;.2179,1.4616,-1.7306;-.2364,2.1529,-.1366;1.981,-.062,.6706;.3272,-1.0358,1.7936;.305,.7607,1.883;1.8828,-1.3565,-.21;.451,-1.0892,-1.9683;2.5079,1.2565,-1.0599;2.11,2.1248,.4395;2.839,-.0255,1.3623;1.993,-2.2689,.404;2.6524,-1.4041,-.9976; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0171002237 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 0 108.0963 AuxInfo=1/0/N:1;4;9;10;11;12;13;16;19;2;3;5;6;7;8;14;15;17;18;20;21;22;23;24;25/rA:25nC0H0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.563,-.0747,.0179;-2.225,.0099,-1.0221;-2.0975,.7505,.5893;-4.0724,-.0311,.1032;-4.4211,-.1045,1.1437;-4.4724,.9048,-.3139;-4.5268,-.8621,-.456;-2.1669,-1.0144,.4153;.0365,-.0462,-.1626;.3168,1.3459,-.6428;.579,-.1071,1.2593;.5454,-1.0637,-.8825;1.8433,1.261,-.1872;.2214,1.4688,-1.7301;-.2344,2.1513,-.1319;1.9867,-.0616,.6707;.3324,-1.0362,1.7909;.3078,.7608,1.8785;1.8884,-1.3599,-.2053;.4802,-1.065,-1.9799;2.5097,1.2563,-1.0634;2.1171,2.1251,.4375;2.8454,-.0213,1.3626;1.9913,-2.2688,.417;2.6617,-1.4198,-.9881; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0170202533 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 0 108.0963 AuxInfo=1/0/N:1;4;9;10;11;12;13;16;19;2;3;5;6;7;8;14;15;17;18;20;21;22;23;24;25/rA:25nC0H0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.581,-.0756,.0193;-2.2505,.0099,-1.023;-2.1432,.745,.5916;-4.0885,-.0299,.1057;-4.4408,-.1057,1.1468;-4.4928,.9076,-.309;-4.5462,-.8596,-.4553;-2.1881,-1.022,.414;.0391,-.045,-.164;.3219,1.3462,-.6422;.5832,-.1078,1.2568;.5581,-1.0612,-.8873;1.8488,1.2609,-.1886;.2253,1.4738,-1.7287;-.2292,2.149,-.1276;1.9924,-.0611,.6704;.3382,-1.0369,1.7895;.3106,.7595,1.8762;1.8951,-1.3619,-.202;.4934,-1.0685,-1.9792;2.5139,1.2544,-1.0657;2.1253,2.1252,.4346;2.849,-.0197,1.3642;1.9824,-2.2673,.4272;2.6761,-1.4336,-.9764; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0169580828 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 0 108.0963 AuxInfo=1/0/N:1;4;9;10;11;12;13;16;19;2;3;5;6;7;8;14;15;17;18;20;21;22;23;24;25/rA:25nC0H0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6017,-.0762,.0207;-2.2635,.0124,-1.0207;-2.1416,.745,.5965;-4.1105,-.0296,.108;-4.4568,-.107,1.1496;-4.5072,.91,-.3049;-4.5673,-.8576,-.4549;-2.2002,-1.0223,.4127;.0442,-.0459,-.1673;.3269,1.3472,-.6418;.5875,-.1084,1.2544;.5694,-1.0587,-.8905;1.8548,1.2609,-.1894;.2297,1.4766,-1.7279;-.2231,2.1495,-.126;1.9981,-.0605,.6708;.3426,-1.0376,1.7874;.3134,.7579,1.8748;1.9024,-1.3637,-.1986;.5042,-1.0717,-1.9812;2.5188,1.2531,-1.0673;2.132,2.1257,.4328;2.8524,-.0188,1.3671;1.9805,-2.2674,.4328;2.6864,-1.44,-.9687; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0168758765 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 0 108.0963 AuxInfo=1/0/N:1;4;9;10;11;12;13;16;19;2;3;5;6;7;8;14;15;17;18;20;21;22;23;24;25/rA:25nC0H0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6188,-.0771,.0221;-2.2879,.0141,-1.0181;-2.1704,.7415,.5962;-4.1278,-.0289,.1107;-4.4825,-.1084,1.1517;-4.5328,.9116,-.2977;-4.5945,-.8531,-.4531;-2.2361,-1.0209,.4126;.0489,-.0489,-.1706;.3323,1.3475,-.6423;.5917,-.1091,1.2519;.5799,-1.0562,-.8922;1.8604,1.261,-.1904;.2357,1.4818,-1.7281;-.2192,2.1468,-.1229;2.0036,-.0599,.6715;.3479,-1.0385,1.7847;.3153,.7572,1.8709;1.9089,-1.3648,-.1956;.5294,-1.0544,-1.9907;2.5232,1.2512,-1.0695;2.1405,2.1262,.4301;2.8575,-.0159,1.3689;1.9803,-2.2658,.4408;2.6971,-1.4494,-.9606; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0168186071 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 0 108.0963 AuxInfo=1/0/N:1;4;9;10;11;12;13;16;19;2;3;5;6;7;8;14;15;17;18;20;21;22;23;24;25/rA:25nC0H0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6399,-.0779,.0234;-2.2967,.0135,-1.0172;-2.1807,.7381,.6005;-4.1496,-.0275,.1132;-4.4951,-.1101,1.1545;-4.5475,.9144,-.2936;-4.6067,-.8516,-.4531;-2.2306,-1.0277,.4103;.0538,-.0482,-.173;.3377,1.3476,-.6425;.5954,-.1099,1.2501;.5913,-1.0532,-.8964;1.8662,1.2604,-.191;.241,1.484,-1.728;-.2135,2.1461,-.122;2.0087,-.0595,.6722;.3517,-1.0392,1.7834;.3171,.7562,1.869;1.9162,-1.3661,-.1929;.5334,-1.0648,-1.986;2.5282,1.2489,-1.0706;2.1469,2.1263,.4281;2.8609,-.0145,1.3713;1.9805,-2.2658,.4463;2.7075,-1.455,-.9545; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0167323011 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 0 108.0963 AuxInfo=1/0/N:1;4;9;10;11;12;13;16;19;2;3;5;6;7;8;14;15;17;18;20;21;22;23;24;25/rA:25nC0H0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6564,-.0777,.0249;-2.3248,.0195,-1.015;-2.1981,.7377,.6063;-4.1691,-.0281,.1156;-4.5175,-.1137,1.1572;-4.5667,.9172,-.2861;-4.6372,-.8478,-.4536;-2.2689,-1.0253,.4096;.0563,-.0486,-.1752;.3443,1.348,-.6429;.5991,-.1105,1.2475;.6019,-1.0544,-.8983;1.8726,1.2607,-.1913;.249,1.4873,-1.7282;-.2058,2.1462,-.1214;2.0138,-.0586,.673;.3568,-1.0405,1.7804;.3197,.7543,1.8672;1.9241,-1.3658,-.1914;.5513,-1.0645,-1.9937;2.535,1.2464,-1.0708;2.1561,2.1271,.426;2.864,-.0134,1.3745;1.9815,-2.264,.4503;2.7213,-1.459,-.9463; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0166701204 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 0 108.0963 AuxInfo=1/0/N:1;4;9;10;11;12;13;16;19;2;3;5;6;7;8;14;15;17;18;20;21;22;23;24;25/rA:25nC0H0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6788,-.0788,.0261;-2.3352,.0199,-1.0141;-2.2192,.7326,.6059;-4.1879,-.0265,.1188;-4.5368,-.1157,1.1597;-4.5875,.9193,-.28;-4.6526,-.8443,-.4527;-2.2768,-1.0295,.4064;.0643,-.0522,-.1796;.35,1.3478,-.6445;.603,-.1113,1.2456;.6109,-1.0496,-.8997;1.8787,1.2601,-.1918;.2551,1.4888,-1.7295;-.2019,2.1442,-.1216;2.0191,-.0581,.6744;.3602,-1.041,1.7786;.3205,.7537,1.8641;1.9309,-1.3665,-.1884;.5638,-1.0573,-1.9936;2.5403,1.2451,-1.0716;2.1611,2.1273,.4248;2.8678,-.0117,1.3775;1.9858,-2.2641,.4532;2.7271,-1.4606,-.9432; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0178117102 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 0 108.0963 AuxInfo=1/0/N:1;4;9;10;11;12;13;16;19;2;3;5;6;7;8;14;15;17;18;20;21;22;23;24;25/rA:25nC0H0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0477,-.0683,-.016;-2.1695,.009,-1.1;-2.083,.833,.6034;-4.0405,-.0375,.0919;-4.283,-.1111,1.1581;-4.3489,.9162,-.351;-4.3809,-.9054,-.4837;-2.095,-1.0489,.4618;-.2061,-.0326,-.09;.3255,1.3075,-.6347;.5024,-.1032,1.2736;.4513,-1.1087,-.8469;1.8198,1.2496,-.1798;.2126,1.3926,-1.7257;-.2067,2.1586,-.1749;1.9094,-.0517,.6623;.2959,-1.0351,1.8229;.2706,.7556,1.9237;1.843,-1.2763,-.2805;.2012,-1.3289,-1.8895;2.5179,1.2331,-1.0308;2.0817,2.1224,.437;2.7556,-.0663,1.3645;1.9826,-2.2165,.2883;2.6171,-1.2653,-1.0662; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0178204281 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 0 108.0963 AuxInfo=1/0/N:1;4;9;10;11;12;13;16;19;2;3;5;6;7;8;14;15;17;18;20;21;22;23;24;25/rA:25nC0H0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0158,-.0683,-.0176;-2.1889,.0091,-1.096;-2.1046,.8307,.6021;-4.0546,-.0373,.0927;-4.2817,-.1114,1.1611;-4.3478,.919,-.3525;-4.3798,-.908,-.4856;-2.1137,-1.0469,.4606;-.2187,-.0316,-.088;.3264,1.307,-.6343;.5016,-.1031,1.2734;.4514,-1.11,-.8472;1.8198,1.2494,-.1798;.2125,1.3922,-1.7253;-.2055,2.1585,-.1753;1.9088,-.0515,.6621;.2962,-1.0351,1.8232;.2709,.7554,1.9244;1.843,-1.275,-.2816;.199,-1.3349,-1.8882;2.5183,1.233,-1.0305;2.0818,2.1223,.4369;2.7545,-.067,1.3645;1.9795,-2.2155,.2876;2.6192,-1.2651,-1.0652; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0178266257 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 0 108.0963 AuxInfo=1/0/N:1;4;9;10;11;12;13;16;19;2;3;5;6;7;8;14;15;17;18;20;21;22;23;24;25/rA:25nC0H0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9835,-.0683,-.0192;-2.2052,.009,-1.089;-2.1237,.8257,.5988;-4.0695,-.0372,.0935;-4.2804,-.1117,1.1642;-4.3467,.9217,-.3539;-4.3786,-.9107,-.4874;-2.1297,-1.0421,.4579;-.2307,-.0309,-.0861;.3271,1.3064,-.6339;.5006,-.1031,1.2732;.4513,-1.1112,-.8475;1.8197,1.2492,-.1798;.2125,1.3918,-1.725;-.2041,2.1586,-.1758;1.908,-.0514,.6617;.2964,-1.035,1.8236;.2712,.7552,1.9252;1.8429,-1.2737,-.2826;.197,-1.3409,-1.8868;2.5186,1.2328,-1.0302;2.0818,2.1221,.4368;2.7532,-.0676,1.3647;1.9767,-2.2145,.2868;2.6211,-1.2648,-1.0644; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0178337592 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 0 108.0963 AuxInfo=1/0/N:1;4;9;10;11;12;13;16;19;2;3;5;6;7;8;14;15;17;18;20;21;22;23;24;25/rA:25nC0H0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9511,-.0682,-.0207;-2.2176,.0088,-1.0808;-2.1392,.8193,.5945;-4.0851,-.037,.0943;-4.2794,-.112,1.1673;-4.3458,.9245,-.3554;-4.3777,-.9135,-.4893;-2.1419,-1.0359,.4543;-.2418,-.0303,-.0844;.3276,1.3059,-.6335;.4995,-.103,1.2731;.4509,-1.1121,-.8476;1.8196,1.2489,-.1798;.2124,1.3913,-1.7246;-.2026,2.1591,-.1764;1.9071,-.0513,.6614;.2965,-1.0349,1.8241;.2715,.755,1.9261;1.8427,-1.2724,-.2836;.1948,-1.3469,-1.8854;2.5188,1.2326,-1.03;2.0816,2.1219,.4367;2.7517,-.0683,1.3649;1.974,-2.2135,.2861;2.6226,-1.2644,-1.0636; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0178442589 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 0 108.0963 AuxInfo=1/0/N:1;4;9;10;11;12;13;16;19;2;3;5;6;7;8;14;15;17;18;20;21;22;23;24;25/rA:25nC0H0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9185,-.0681,-.0223;-2.2251,.0084,-1.072;-2.1501,.8119,.5895;-4.1019,-.0369,.0952;-4.2789,-.1123,1.1705;-4.3455,.9273,-.3568;-4.3772,-.9163,-.4912;-2.1494,-1.029,.4502;-.2519,-.0299,-.0827;.3279,1.3053,-.6331;.4982,-.1029,1.273;.4503,-1.113,-.8476;1.8193,1.2485,-.1798;.2123,1.3905,-1.7243;-.201,2.1598,-.1771;1.906,-.0512,.661;.2965,-1.0348,1.8246;.2717,.7548,1.927;1.8423,-1.2709,-.2847;.1923,-1.3532,-1.8837;2.5188,1.2323,-1.0297;2.0812,2.1216,.4366;2.7499,-.069,1.3652;1.9715,-2.2123,.2852;2.6239,-1.2637,-1.0631; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0178603352 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 0 108.0963 AuxInfo=1/0/N:1;4;9;10;11;12;13;16;19;2;3;5;6;7;8;14;15;17;18;20;21;22;23;24;25/rA:25nC0H0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8859,-.068,-.0238;-2.2269,.0079,-1.0633;-2.1558,.8042,.584;-4.1199,-.0367,.0961;-4.2789,-.1127,1.1737;-4.3458,.9301,-.3582;-4.3772,-.9191,-.493;-2.1517,-1.0219,.4456;-.2604,-.0295,-.0811;.3281,1.3046,-.6326;.4967,-.1028,1.2729;.4492,-1.1138,-.8475;1.819,1.248,-.1798;.2121,1.3896,-1.7239;-.1995,2.1606,-.1778;1.9046,-.051,.6606;.2963,-1.0347,1.8251;.2717,.7546,1.9279;1.8417,-1.2693,-.2858;.1892,-1.3599,-1.8818;2.5187,1.2318,-1.0295;2.0806,2.1213,.4364;2.7479,-.0697,1.3655;1.969,-2.2109,.2842;2.6248,-1.2628,-1.0628; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0178831956 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 0 108.0963 AuxInfo=1/0/N:1;4;9;10;11;12;13;16;19;2;3;5;6;7;8;14;15;17;18;20;21;22;23;24;25/rA:25nC0H0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8539,-.0679,-.0254;-2.223,.0073,-1.0556;-2.156,.7967,.5786;-4.1398,-.0365,.0972;-4.2795,-.113,1.1769;-4.3468,.9329,-.3596;-4.3777,-.9219,-.4948;-2.1483,-1.0153,.4409;-.2663,-.0291,-.0797;.3283,1.304,-.6322;.4951,-.1027,1.2728;.4479,-1.1145,-.8473;1.8185,1.2475,-.1798;.2118,1.3883,-1.7234;-.1981,2.1613,-.1786;1.903,-.0509,.6601;.2957,-1.0346,1.8256;.2713,.7544,1.9287;1.8409,-1.2675,-.2871;.1852,-1.3671,-1.8793;2.5185,1.2312,-1.0292;2.0799,2.121,.4363;2.7455,-.0705,1.3658;1.9667,-2.2094,.283;2.6253,-1.2614,-1.0627; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0179129662 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 0 108.0963 AuxInfo=1/0/N:1;4;9;10;11;12;13;16;19;2;3;5;6;7;8;14;15;17;18;20;21;22;23;24;25/rA:25nC0H0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8234,-.0679,-.0269;-2.2131,.0068,-1.0496;-2.1506,.79,.5735;-4.1621,-.0363,.0983;-4.2813,-.1134,1.1801;-4.3489,.9356,-.3609;-4.3791,-.9247,-.4966;-2.1392,-1.01,.4363;-.2685,-.0287,-.0784;.3285,1.3033,-.6317;.4934,-.1026,1.2729;.4465,-1.1152,-.8469;1.8178,1.247,-.1797;.2113,1.3865,-1.723;-.1969,2.1619,-.1793;1.9011,-.0507,.6598;.2947,-1.0345,1.8259;.2704,.7543,1.9294;1.8399,-1.2656,-.2885;.1797,-1.3753,-1.876;2.5182,1.2304,-1.0288;2.0791,2.1206,.4361;2.743,-.0713,1.3661;1.9648,-2.2078,.2813;2.6253,-1.2594,-1.063; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0179459446 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 0 108.0963 AuxInfo=1/0/N:1;4;9;10;11;12;13;16;19;2;3;5;6;7;8;14;15;17;18;20;21;22;23;24;25/rA:25nC0H0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7957,-.068,-.0284;-2.199,.0063,-1.0459;-2.1413,.7845,.5693;-4.1874,-.0361,.0996;-4.2846,-.1139,1.1833;-4.3527,.9382,-.3621;-4.3819,-.9274,-.4983;-2.1256,-1.0066,.4319;-.2659,-.0281,-.0774;.329,1.3028,-.6313;.4919,-.1025,1.2731;.4451,-1.1161,-.8464;1.8172,1.2466,-.1796;.2108,1.3844,-1.7226;-.1961,2.1619,-.1799;1.899,-.0505,.6596;.293,-1.0345,1.8258;.2689,.7543,1.9297;1.8386,-1.2636,-.2902;.1723,-1.3847,-1.8717;2.518,1.2293,-1.0283;2.0783,2.1203,.436;2.7406,-.0723,1.3661;1.9634,-2.2062,.2791;2.625,-1.2566,-1.0638; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0179760059 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 0 108.0963 AuxInfo=1/0/N:1;4;9;10;11;12;13;16;19;2;3;5;6;7;8;14;15;17;18;20;21;22;23;24;25/rA:25nC0H0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7722,-.0684,-.0299;-2.1833,.0057,-1.0444;-2.1305,.7801,.5661;-4.2156,-.0359,.1011;-4.2901,-.1143,1.1863;-4.3587,.9405,-.3631;-4.3865,-.9299,-.4997;-2.1107,-1.0054,.4278;-.259,-.0272,-.0768;.3304,1.3024,-.6311;.4913,-.1024,1.2736;.4444,-1.1172,-.8457;1.8169,1.2464,-.1794;.2106,1.382,-1.7223;-.1958,2.1612,-.1803;1.8974,-.0504,.6597;.2908,-1.0347,1.8252;.267,.7544,1.9297;1.8376,-1.2618,-.2921;.163,-1.3956,-1.866;2.5183,1.2282,-1.0275;2.0781,2.1202,.436;2.7392,-.0734,1.3657;1.9631,-2.2048,.2761;2.6246,-1.253,-1.0651; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0179971870 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 0 108.0963 AuxInfo=1/0/N:1;4;9;10;11;12;13;16;19;2;3;5;6;7;8;14;15;17;18;20;21;22;23;24;25/rA:25nC0H0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7536,-.0689,-.0314;-2.1683,.0053,-1.0449;-2.1207,.7767,.5639;-4.2465,-.0357,.1026;-4.2983,-.1147,1.1888;-4.3674,.9423,-.3637;-4.3934,-.9319,-.5007;-2.0955,-1.0059,.4239;-.2502,-.0262,-.0766;.333,1.3025,-.6312;.4919,-.1023,1.2744;.4446,-1.1186,-.8448;1.8175,1.2467,-.179;.2115,1.3801,-1.7223;-.1953,2.1599,-.1805;1.8967,-.0502,.6601;.2888,-1.035,1.8242;.2655,.7547,1.9295;1.8372,-1.2601,-.2942;.1528,-1.4081,-1.8589;2.5196,1.2273,-1.0264;2.0788,2.1205,.4363;2.7393,-.0746,1.3649;1.9647,-2.204,.2723;2.6245,-1.2488,-1.067; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0180049459 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 0 108.0963 AuxInfo=1/0/N:1;4;9;10;11;12;13;16;19;2;3;5;6;7;8;14;15;17;18;20;21;22;23;24;25/rA:25nC0H0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7395,-.0697,-.0332;-2.1556,.0046,-1.0463;-2.1139,.7733,.5621;-4.2796,-.0355,.1043;-4.309,-.1151,1.191;-4.3787,.9437,-.3639;-4.4027,-.9334,-.5012;-2.0844,-1.0077,.4201;-.2418,-.0251,-.0768;.3366,1.3029,-.6314;.4938,-.1021,1.2752;.4459,-1.1201,-.8438;1.8192,1.2473,-.1783;.2142,1.3789,-1.7225;-.1939,2.1589,-.1808;1.8975,-.0502,.6606;.2881,-1.0352,1.8232;.2654,.7549,1.9294;1.8382,-1.2588,-.2963;.1433,-1.4222,-1.8509;2.5222,1.2271,-1.0249;2.0806,2.1211,.4369;2.7412,-.0759,1.3639;1.9683,-2.2036,.2681;2.6252,-1.2443,-1.0694; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0179980878 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 0 108.0963 AuxInfo=1/0/N:1;4;9;10;11;12;13;16;19;2;3;5;6;7;8;14;15;17;18;20;21;22;23;24;25/rA:25nC0H0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7301,-.0705,-.035;-2.1489,.0041,-1.0484;-2.1107,.7702,.56;-4.3139,-.0354,.1061;-4.3226,-.1153,1.1927;-4.3927,.9446,-.3638;-4.4143,-.9344,-.5014;-2.0748,-1.0093,.4158;-.2347,-.0242,-.0772;.3413,1.3035,-.6319;.4968,-.1019,1.2758;.4481,-1.1217,-.8425;1.8224,1.2482,-.1773;.2188,1.3785,-1.7229;-.1911,2.1584,-.1815;1.8998,-.0502,.661;.289,-1.0353,1.8223;.2672,.7551,1.9295;1.8406,-1.2578,-.2983;.1352,-1.4375,-1.8421;2.5263,1.2276,-1.023;2.0834,2.1218,.4383;2.7444,-.0772,1.3631;1.974,-2.2035,.2637;2.6268,-1.2397,-1.0723; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0179834778 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 0 108.0963 AuxInfo=1/0/N:1;4;9;10;11;12;13;16;19;2;3;5;6;7;8;14;15;17;18;20;21;22;23;24;25/rA:25nC0H0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7237,-.0714,-.0369;-2.1401,.0032,-1.0503;-2.1063,.7669,.5593;-4.3486,-.0351,.1077;-4.3379,-.1156,1.1941;-4.4094,.9451,-.3631;-4.4275,-.935,-.5011;-2.0703,-1.0123,.4125;-.2294,-.0234,-.0777;.3464,1.3042,-.6323;.5005,-.1016,1.2762;.4509,-1.1233,-.841;1.8265,1.2491,-.1761;.2248,1.3786,-1.7235;-.1874,2.1585,-.1826;1.9032,-.0502,.6612;.2913,-1.0353,1.8217;.2704,.7554,1.9296;1.8441,-1.2568,-.3001;.1295,-1.4521,-1.8331;2.5315,1.229,-1.021;2.0869,2.1223,.4403;2.7484,-.0783,1.3625;1.9817,-2.2035,.2594;2.6289,-1.2352,-1.0757; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0179532654 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 0 108.0963 AuxInfo=1/0/N:1;4;9;10;11;12;13;16;19;2;3;5;6;7;8;14;15;17;18;20;21;22;23;24;25/rA:25nC0H0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7201,-.072,-.0389;-2.1464,.0041,-1.0511;-2.1169,.7648,.5566;-4.3829,-.0353,.1095;-4.3546,-.1157,1.1959;-4.425,.9465,-.3632;-4.4418,-.9358,-.5014;-2.0682,-1.0116,.4076;-.2241,-.0228,-.0782;.3519,1.3048,-.6328;.5048,-.1014,1.2762;.4543,-1.1246,-.8394;1.8316,1.2499,-.1747;.2316,1.3784,-1.724;-.1818,2.1596,-.1842;1.9076,-.0504,.6611;.2951,-1.0351,1.8214;.2751,.7555,1.93;1.8486,-1.2558,-.3019;.1242,-1.4698,-1.8238;2.5376,1.2308,-1.0186;2.0907,2.1226,.443;2.7524,-.0797,1.3627;1.9888,-2.2033,.2553;2.6324,-1.2307,-1.0786; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0179298635 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 0 108.0963 AuxInfo=1/0/N:1;4;9;10;11;12;13;16;19;2;3;5;6;7;8;14;15;17;18;20;21;22;23;24;25/rA:25nC0H0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7182,-.0727,-.0409;-2.121,.0025,-1.0582;-2.0905,.7631,.5572;-4.4147,-.0347,.111;-4.378,-.1157,1.1937;-4.4518,.9425,-.3598;-4.4615,-.933,-.4981;-2.0536,-1.0191,.4057;-.2231,-.0222,-.0785;.3572,1.3051,-.6333;.5085,-.1011,1.2761;.4572,-1.1263,-.8374;1.8362,1.2507,-.1733;.2405,1.3789,-1.7251;-.1777,2.1599,-.1859;1.9116,-.0504,.6611;.2991,-1.035,1.8208;.2803,.7563,1.9296;1.853,-1.2547,-.3036;.121,-1.4825,-1.8133;2.5447,1.2337,-1.0155;2.095,2.1225,.4464;2.7582,-.0804,1.3613;2.003,-2.2036,.2498;2.6333,-1.2243,-1.084; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0178889128 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 0 108.0963 AuxInfo=1/0/N:1;4;9;10;11;12;13;16;19;2;3;5;6;7;8;14;15;17;18;20;21;22;23;24;25/rA:25nC0H0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7151,-.0734,-.0426;-2.1365,.0031,-1.0554;-2.1177,.7596,.5559;-4.4462,-.0346,.1124;-4.3932,-.1161,1.1987;-4.4691,.9468,-.3608;-4.4753,-.9364,-.4999;-2.0712,-1.0171,.4012;-.2168,-.022,-.0791;.3624,1.3055,-.6339;.5129,-.1009,1.2759;.4606,-1.1274,-.8355;1.8413,1.2513,-.1717;.2471,1.3779,-1.7258;-.1718,2.1615,-.1885;1.9161,-.0506,.6608;.3032,-1.0345,1.8211;.2855,.7564,1.9301;1.858,-1.2535,-.3055;.1171,-1.5001,-1.8048;2.5506,1.2362,-1.0131;2.0975,2.1223,.4497;2.7612,-.0817,1.3621;2.01,-2.2029,.2453;2.6369,-1.2189,-1.0872; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0178459206 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 0 108.0963 AuxInfo=1/0/N:1;4;9;10;11;12;13;16;19;2;3;5;6;7;8;14;15;17;18;20;21;22;23;24;25/rA:25nC0H0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7154,-.0736,-.0447;-2.139,.0044,-1.0597;-2.1134,.7597,.5508;-4.4786,-.035,.1145;-4.4214,-.1148,1.1976;-4.4909,.9468,-.3597;-4.4986,-.9336,-.4986;-2.0557,-1.0161,.3969;-.2151,-.0218,-.0792;.3687,1.3054,-.6344;.5176,-.1008,1.2757;.4647,-1.1291,-.8338;1.847,1.2521,-.17;.2545,1.3766,-1.7265;-.1664,2.1619,-.1908;1.9213,-.0507,.6606;.3078,-1.0344,1.821;.2907,.7564,1.9301;1.8637,-1.252,-.3074;.1151,-1.5132,-1.7952;2.5574,1.2388,-1.0104;2.1011,2.1226,.4531;2.7658,-.083,1.3627;2.0184,-2.2023,.2412;2.641,-1.2146,-1.0906; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0177987543 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 0 108.0963 AuxInfo=1/0/N:1;4;9;10;11;12;13;16;19;2;3;5;6;7;8;14;15;17;18;20;21;22;23;24;25/rA:25nC0H0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7129,-.0736,-.0463;-2.1259,.0026,-1.0593;-2.1152,.7563,.5528;-4.5107,-.0339,.1152;-4.4413,-.1174,1.201;-4.5264,.9439,-.3555;-4.5184,-.9362,-.4963;-2.0717,-1.0202,.3962;-.2115,-.0216,-.0797;.3741,1.3052,-.6351;.522,-.1008,1.2753;.4682,-1.1303,-.8319;1.8522,1.2528,-.1685;.2625,1.3755,-1.7275;-.1612,2.1626,-.1934;1.9261,-.0507,.6603;.3126,-1.0344,1.8206;.2963,.7565,1.9302;1.8689,-1.2507,-.3092;.1133,-1.5267,-1.7864;2.5642,1.2416,-1.0077;2.1045,2.1227,.4563;2.7706,-.0839,1.3626;2.0284,-2.2018,.237;2.6442,-1.2097,-1.0944; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0177490348 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 0 108.0963 AuxInfo=1/0/N:1;4;9;10;11;12;13;16;19;2;3;5;6;7;8;14;15;17;18;20;21;22;23;24;25/rA:25nC0H0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7118,-.0741,-.0478;-2.1321,.0047,-1.0644;-2.1152,.7572,.5491;-4.5419,-.035,.1177;-4.4772,-.1137,1.1988;-4.5432,.9498,-.3584;-4.5461,-.9316,-.4977;-2.0571,-1.018,.3912;-.2082,-.0217,-.0796;.3797,1.3049,-.6359;.5264,-.1007,1.2752;.4719,-1.1316,-.8302;1.8573,1.2535,-.1668;.2707,1.3738,-1.7287;-.1561,2.1632,-.1967;1.9308,-.0508,.6602;.3172,-1.0343,1.8207;.3016,.7567,1.9302;1.8742,-1.2494,-.311;.1119,-1.539,-1.7779;2.571,1.2446,-1.0046;2.1074,2.1226,.46;2.7752,-.0847,1.3624;2.0395,-2.2013,.232;2.6467,-1.2035,-1.0988; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0176941050 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 0 108.0963 AuxInfo=1/0/N:1;4;9;10;11;12;13;16;19;2;3;5;6;7;8;14;15;17;18;20;21;22;23;24;25/rA:25nC0H0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7099,-.0725,-.0506;-2.128,.0057,-1.0661;-2.1154,.7584,.5448;-4.573,-.0339,.1184;-4.4956,-.1187,1.2057;-4.5885,.9429,-.3507;-4.5668,-.937,-.4936;-2.0604,-1.0174,.3885;-.205,-.0219,-.0797;.3853,1.3041,-.6366;.5309,-.1009,1.2752;.4758,-1.1332,-.8285;1.8623,1.2541,-.1651;.2776,1.3711,-1.7296;-.1511,2.1632,-.1998;1.9356,-.0508,.6602;.3219,-1.0344,1.821;.3065,.7564,1.9306;1.8796,-1.2479,-.3128;.111,-1.5502,-1.7701;2.5774,1.2472,-1.0017;2.1098,2.1227,.4633;2.7793,-.0859,1.3632;2.0471,-2.2005,.2278;2.6507,-1.1989,-1.1018; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0176278598 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 0 108.0963 AuxInfo=1/0/N:1;4;9;10;11;12;13;16;19;2;3;5;6;7;8;14;15;17;18;20;21;22;23;24;25/rA:25nC0H0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7079,-.0738,-.0505;-2.1197,.0039,-1.0657;-2.1169,.756,.546;-4.6027,-.035,.1205;-4.5416,-.1126,1.1997;-4.6064,.9514,-.3555;-4.6026,-.9289,-.4956;-2.0686,-1.0195,.3888;-.2015,-.0218,-.08;.3907,1.3038,-.6377;.5353,-.1009,1.2749;.4794,-1.1343,-.8272;1.8673,1.255,-.1637;.2857,1.3691,-1.731;-.1462,2.1638,-.2034;1.9403,-.0507,.6599;.3267,-1.0346,1.8205;.3118,.7562,1.9307;1.8848,-1.2464,-.3147;.111,-1.5604,-1.7631;2.5841,1.2506,-.9988;2.1124,2.123,.4666;2.784,-.0866,1.3629;2.0567,-2.1997,.2234;2.6541,-1.1938,-1.1055; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0175719528 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 0 108.0963 AuxInfo=1/0/N:1;4;9;10;11;12;13;16;19;2;3;5;6;7;8;14;15;17;18;20;21;22;23;24;25/rA:25nC0H0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7062,-.0721,-.0526;-2.1269,.0058,-1.0706;-2.1127,.7586,.5415;-4.6325,-.0333,.1212;-4.5664,-.1179,1.2083;-4.6505,.9452,-.3497;-4.6219,-.9361,-.4949;-2.0565,-1.0148,.3851;-.1981,-.0227,-.0797;.3957,1.3026,-.6385;.5398,-.1013,1.2751;.4832,-1.1359,-.8256;1.8717,1.2556,-.1621;.293,1.366,-1.7323;-.1423,2.1635,-.2073;1.9449,-.0507,.6598;.3317,-1.035,1.8208;.3168,.756,1.9309;1.8901,-1.2452,-.3162;.112,-1.5681,-1.7571;2.5902,1.2537,-.9958;2.1141,2.123,.4701;2.7887,-.087,1.3626;2.0676,-2.1992,.219;2.6566,-1.188,-1.1095; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0174996337 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 0 108.0963 AuxInfo=1/0/N:1;4;9;10;11;12;13;16;19;2;3;5;6;7;8;14;15;17;18;20;21;22;23;24;25/rA:25nC0H0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7029,-.0718,-.0547;-2.1144,.0065,-1.0705;-2.1163,.7602,.5394;-4.6619,-.0348,.1226;-4.5984,-.1153,1.2087;-4.681,.95,-.3462;-4.6656,-.9299,-.488;-2.0602,-1.0159,.3846;-.1947,-.0224,-.08;.4013,1.3019,-.6396;.5438,-.1015,1.2749;.4871,-1.1371,-.8243;1.8764,1.2564,-.1604;.3,1.363,-1.7335;-.1377,2.1633,-.2108;1.9493,-.0507,.6599;.3354,-1.0352,1.8207;.3208,.7556,1.9311;1.8951,-1.2436,-.318;.1106,-1.579,-1.7508;2.5963,1.2563,-.9927;2.116,2.1234,.4734;2.7925,-.0881,1.3635;2.0743,-2.1982,.2151;2.6605,-1.1838,-1.1121; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0174439680 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= 215 215 215 215 215 MxSgAt= 25 MxSgA2= 25. 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 0 108.0963 AuxInfo=1/0/N:1;4;9;10;11;12;13;16;19;2;3;5;6;7;8;14;15;17;18;20;21;22;23;24;25/rA:25nC0H0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.701,-.0707,-.0533;-2.1206,.0065,-1.0705;-2.1059,.7588,.5388;-4.6908,-.033,.1253;-4.6509,-.1199,1.2043;-4.7173,.9459,-.3526;-4.67,-.9391,-.4999;-2.0647,-1.0148,.3834;-.1905,-.0231,-.0804;.4061,1.301,-.6408;.5482,-.1018,1.2746;.4907,-1.1385,-.8237;1.8808,1.2571,-.1593;.3068,1.3604,-1.7351;-.1334,2.1632,-.2144;1.9539,-.0506,.6596;.3401,-1.0355,1.8202;.3254,.7551,1.931;1.9,-1.2427,-.3192;.1162,-1.579,-1.7479;2.6023,1.2591,-.9904;2.118,2.1237,.4758;2.7967,-.0885,1.3635;2.0817,-2.1975,.2125;2.6642,-1.1806,-1.1144; 1 open 1 0 1 -351.953645450339 -351.987207357402 -0.033561907063 -352.024241040034 -0.037033682632 -352.029330596352 -0.005089556317 -352.029956504947 -0.000625908596 -352.030271058028 -0.000314553081 -352.030303643002 -0.000032584974 -352.030311865040 -0.000008222038 -352.030314119531 -0.000002254491 -352.030314854129 -0.000000734598 -352.030273658896 0.000041195233 -352.030273840262 -0.000000181366 -352.030273855660 -0.000000015398 -352.030273861248 -0.000000005588 -352.030273864967 -0.000000003719 -352.030273866472 -0.000000001506 -352.030273866734 -0.000000000262 -352.030273866762 -0.000000000028 -352.030273866765 -0.000000000003 -352.030273867 19 0.8709 3.475577607420e+02 -1.751462015236e+03 5.823517385786e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221127851 LenY= 3221081185 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.8709 Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111 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. 7493 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=926158380. 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= 21321 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 72 vectors produced by pass 0 Test12= 1.53D-14 1.28D-09 XBig12= 2.55D-01 2.65D-01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.53D-14 1.28D-09 XBig12= 1.44D-02 3.08D-02. 72 vectors produced by pass 2 Test12= 1.53D-14 1.28D-09 XBig12= 5.29D-04 3.37D-03. 72 vectors produced by pass 3 Test12= 1.53D-14 1.28D-09 XBig12= 1.37D-05 7.55D-04. 72 vectors produced by pass 4 Test12= 1.53D-14 1.28D-09 XBig12= 1.81D-07 9.34D-05. 72 vectors produced by pass 5 Test12= 1.53D-14 1.28D-09 XBig12= 1.70D-09 4.85D-06. 72 vectors produced by pass 6 Test12= 1.53D-14 1.28D-09 XBig12= 1.46D-11 4.30D-07. 32 vectors produced by pass 7 Test12= 1.53D-14 1.28D-09 XBig12= 9.75D-14 3.10D-08. 1 vectors produced by pass 8 Test12= 1.53D-14 1.28D-09 XBig12= 5.84D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 537 with 78 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 141.014 -5.769 100.923 -3.850 2.670 99.298 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 C H H C H H H H C C C C C H H C H H C H H H H H H 13 1 1 13 1 1 1 1 13 13 13 13 13 1 1 13 1 1 13 1 1 1 1 1 1 -0.03163 -0.02033 -0.02006 -0.36931 0.00576 0.00582 0.00573 -0.01955 -0.36015 0.09027 0.01513 0.22664 -0.02251 -0.00024 0.00298 -0.01922 -0.00076 -0.00002 -0.05265 -0.00984 0.00019 -0.00053 -0.00062 0.02011 0.00881 -17.78003 -45.43073 -44.84144 -207.58753 12.86451 13.00584 12.81644 -43.69148 -202.43754 50.74282 8.50245 127.39572 -12.65222 -0.54485 6.65305 -10.80111 -1.69924 -0.04741 -29.59649 -22.00261 0.41529 -1.17962 -1.38145 44.95253 19.68188 -6.34436 -16.21082 -16.00054 -74.07239 4.59038 4.64081 4.57322 -15.59021 -72.23475 18.10630 3.03389 45.45796 -4.51463 -0.19442 2.37397 -3.85410 -0.60633 -0.01692 -10.56076 -7.85108 0.14819 -0.42092 -0.49294 16.04018 7.02298 -5.93078 -15.15406 -14.95749 -69.24375 4.29114 4.33828 4.27510 -14.57391 -67.52590 16.92598 2.83611 42.49464 -4.22032 -0.18174 2.21922 -3.60286 -0.56681 -0.01581 -9.87233 -7.33928 0.13853 -0.39348 -0.46080 14.99455 6.56517 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 0.159705 -0.003867 -0.009595 -0.586398 0.001370 -0.001156 -0.001564 -0.003188 -0.497238 -0.024584 -0.000859 -0.189652 -0.017461 -0.007809 -0.000402 -0.021525 -0.005463 -0.002258 -0.000126 -0.040786 -0.001061 -0.001546 -0.001274 0.004729 0.010203 -0.077735 0.001153 0.006573 0.294464 0.036987 -0.022913 -0.013190 0.002335 0.259420 0.054130 0.002144 0.410806 0.012058 0.006746 -0.001007 0.015699 -0.001644 0.003997 0.006683 -0.017700 0.004374 0.001185 0.000081 -0.004615 -0.005504 -0.081970 0.002714 0.003022 0.291934 -0.038357 0.024069 0.014754 0.000854 0.237818 -0.029546 -0.001285 -0.221154 0.005403 0.001062 0.001409 0.005826 0.007107 -0.001739 -0.006556 0.058486 -0.003314 0.000361 0.001193 -0.000115 -0.004699 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 -0.015138 -0.005301 -0.004756 0.010333 -0.001309 0.019638 -0.019829 0.001070 -0.043208 0.022490 0.004769 0.511517 -0.000997 -0.004217 -0.006415 0.002409 0.001674 -0.002031 0.018875 0.030714 0.003704 -0.000077 0.001545 -0.005480 -0.000404 -0.015009 0.005184 -0.002544 0.046326 0.018578 -0.007724 -0.011622 -0.007168 0.006534 -0.000711 0.000929 -0.261097 -0.002546 0.001936 -0.003198 0.005894 -0.003364 -0.003819 -0.000546 0.022746 0.001630 0.000543 0.002546 0.008985 -0.000100 0.002007 -0.001283 0.004489 -0.000369 0.005390 0.028141 -0.033330 -0.001141 0.005074 -0.005368 0.011256 -0.489664 0.004496 -0.002385 0.004750 0.016254 0.006007 0.000743 -0.002472 0.003702 0.000258 0.000374 0.002084 -0.005109 0.000872 0.0455 -0.2325 0.9715 0.0761 0.9705 0.2287 0.9961 -0.0635 -0.0619 -0.0832 -0.0784 0.1616 -11.158 -10.527 21.686 -3.982 -3.756 7.738 -3.722 -3.511 7.234 1 C 13 0.8437 0.4152 -0.3404 -0.0897 0.7341 0.6731 0.5293 -0.5373 0.6565 -0.0086 6.0E-4 0.0079 -4.571 0.333 4.238 -1.631 0.119 1.512 -1.525 0.111 1.414 2 H 1 0.9666 0.2359 0.0998 0.0452 -0.5406 0.8401 -0.2521 0.8075 0.5332 -0.011 -0.0 0.011 -5.879 -0.002 5.881 -2.098 -0.001 2.098 -1.961 -0.001 1.962 3 H 1 0.9986 -0.0117 -0.0525 0.0402 -0.4874 0.8723 0.0358 0.8731 0.4862 -0.589 0.2943 0.2947 -79.032 39.489 39.544 -28.201 14.091 14.11 -26.362 13.172 13.19 4 C 13 -0.3655 -0.066 0.9285 0.9308 -0.0264 0.3646 4.0E-4 0.9975 0.0711 -0.0461 0.0087 0.0374 -24.573 4.633 19.939 -8.768 1.653 7.115 -8.197 1.545 6.651 5 H 1 -0.4254 0.8226 -0.3774 0.9041 0.3674 -0.2183 0.0409 0.434 0.9 -0.046 0.0087 0.0373 -24.532 4.637 19.896 -8.754 1.654 7.099 -8.183 1.547 6.637 6 H 1 0.4513 0.7469 0.4884 0.8914 -0.3517 -0.2858 0.0417 -0.5643 0.8245 -0.047 0.01 0.037 -25.057 5.328 19.729 -8.941 1.901 7.04 -8.358 1.777 6.581 7 H 1 0.7982 -0.0152 0.6022 -0.1859 0.9446 0.2703 -0.573 -0.3277 0.7511 -0.0086 0.0018 0.0068 -4.598 0.959 3.639 -1.641 0.342 1.298 -1.534 0.32 1.214 8 H 1 0.9983 0.0569 -0.0092 0.0196 -0.1846 0.9826 -0.0542 0.9812 0.1854 -0.4998 0.237 0.2628 -67.063 31.803 35.261 -23.93 11.348 12.582 -22.37 10.608 11.762 9 C 13 0.8144 -0.2483 -0.5245 0.5209 -0.0856 0.8493 0.2558 0.9649 -0.0596 -0.031 -0.0294 0.0604 -4.158 -3.951 8.108 -1.484 -1.41 2.893 -1.387 -1.318 2.705 10 C 13 0.2353 -0.6651 0.7087 0.9265 -0.0669 -0.3704 0.2937 0.7438 0.6004 -0.0115 -0.0016 0.0131 -1.548 -0.211 1.76 -0.553 -0.075 0.628 -0.516 -0.071 0.587 11 C 13 -0.4873 0.6111 0.6237 0.7509 -0.0713 0.6566 0.4457 0.7883 -0.4241 -0.4969 -0.4666 0.9635 -66.679 -62.607 129.286 -23.793 -22.34 46.133 -22.242 -20.883 43.125 12 C 13 0.9942 0.0173 0.106 -0.086 -0.4625 0.8824 -0.0642 0.8864 0.4583 -0.0177 0.0033 0.0145 -2.382 0.442 1.94 -0.85 0.158 0.692 -0.795 0.147 0.647 13 C 13 0.9631 0.237 -0.1278 0.0345 0.362 0.9316 -0.267 0.9016 -0.3404 -0.0091 2.0E-4 0.0089 -4.857 0.111 4.746 -1.733 0.039 1.694 -1.62 0.037 1.583 14 H 1 0.6173 0.7638 -0.1885 0.5467 -0.2441 0.8009 -0.5657 0.5975 0.5683 -0.0074 -0.0022 0.0096 -3.929 -1.185 5.114 -1.402 -0.423 1.825 -1.311 -0.395 1.706 15 H 1 0.9753 0.0314 -0.2189 0.1922 -0.6094 0.7692 0.1092 0.7922 0.6003 -0.0228 -0.0056 0.0283 -3.056 -0.748 3.804 -1.09 -0.267 1.357 -1.019 -0.25 1.269 16 C 13 0.7612 -0.5302 0.3734 0.6322 0.7349 -0.2455 -0.1442 0.423 0.8946 -0.0083 -0.0022 0.0105 -4.417 -1.18 5.597 -1.576 -0.421 1.997 -1.473 -0.394 1.867 17 H 1 0.744 0.1028 0.6602 -0.539 -0.4916 0.684 -0.3949 0.8647 0.3103 -0.0059 7.0E-4 0.0052 -3.163 0.393 2.769 -1.129 0.14 0.988 -1.055 0.131 0.924 18 H 1 0.7568 -0.6419 -0.1237 0.1441 -0.0207 0.9893 0.6376 0.7665 -0.0769 -0.016 -0.0066 0.0226 -2.153 -0.884 3.037 -0.768 -0.315 1.084 -0.718 -0.295 1.013 19 C 13 0.8323 -0.5369 -0.1379 0.4968 0.8329 -0.244 0.2459 0.1346 0.9599 -0.0644 -5.0E-4 0.0648 -34.343 -0.248 34.591 -12.254 -0.088 12.343 -11.456 -0.083 11.538 20 H 1 -0.604 0.2292 0.7633 0.649 -0.4144 0.638 0.4626 0.8807 0.1016 -0.0045 -0.0018 0.0063 -2.415 -0.973 3.388 -0.862 -0.347 1.209 -0.805 -0.325 1.13 21 H 1 0.9626 0.0599 -0.2642 0.2668 -0.3791 0.8861 0.0471 0.9234 0.3809 -0.0017 4.0E-4 0.0013 -0.907 0.195 0.713 -0.324 0.069 0.254 -0.303 0.065 0.238 22 H 1 0.868 -0.1121 -0.4838 -0.1703 0.8479 -0.502 0.4665 0.5181 0.7169 -0.0029 -0.0015 0.0044 -1.543 -0.781 2.324 -0.551 -0.279 0.829 -0.515 -0.26 0.775 23 H 1 -0.1112 0.7707 0.6274 0.6721 0.5234 -0.5238 0.732 -0.3635 0.5762 -0.008 -0.0065 0.0145 -4.259 -3.489 7.749 -1.52 -1.245 2.765 -1.421 -1.164 2.585 24 H 1 1.73738075e-01 1.38187509e-01 6.31324407e-03 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 6 1 1 6 1 1 1 1 6 6 6 6 6 1 1 6 1 1 6 1 1 1 1 1 1 -0.000000063 0.000000112 -0.000000554 0.000000713 0.000000479 -0.000001301 -0.000000462 -0.000000891 -0.000000993 -0.000000016 -0.000000236 -0.000001924 -0.000000619 -0.000000954 -0.000002873 0.000000144 -0.000000214 -0.000001977 0.000000337 -0.000000118 -0.000003037 -0.000000210 -0.000000266 -0.000001790 0.000000375 -0.000000224 -0.000000514 0.000000355 0.000000368 0.000000709 -0.000000851 -0.000000661 0.000000959 0.000000052 0.000000745 -0.000000509 -0.000000243 0.000000859 0.000002714 0.000000879 0.000000964 0.000001213 -0.000000120 0.000000159 0.000001206 0.000000229 -0.000000225 0.000001386 -0.000000993 -0.000000735 -0.000000365 -0.000001194 -0.000001137 0.000000646 0.000000162 0.000000546 0.000000199 0.000001412 0.000001079 -0.000000150 0.000000840 0.000000733 0.000001912 -0.000000550 -0.000000518 0.000002188 -0.000001107 -0.000000487 0.000001560 0.000000092 -0.000000201 0.000000299 0.000000839 0.000000826 0.000000994 0.000003037 0.000001024 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 0 1 -351.951789615872 -351.986104666359 -0.034315050486 -352.025432757491 -0.039328091132 -352.030726623282 -0.005293865791 -352.031610001855 -0.000883378574 -352.032049317297 -0.000439315442 -352.032121720907 -0.000072403611 -352.032145606811 -0.000023885904 -352.032155290639 -0.000009683828 -352.032158337961 -0.000003047322 -352.032127007890 0.000031330071 -352.032127199209 -0.000000191318 -352.032127221883 -0.000000022674 -352.032127231940 -0.000000010057 -352.032127239480 -0.000000007540 -352.032127242393 -0.000000002913 -352.032127242949 -0.000000000555 -352.032127243040 -0.000000000092 -352.032127243052 -0.000000000012 -352.032127243060 -0.000000000008 -352.032127243 20 0.7902 3.475594139720e+02 -1.751599792147e+03 5.824074214290e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221127851 LenY= 3221081185 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7902 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.952685668530 -351.987944331461 -0.035258662931 -352.030009160863 -0.042064829402 -352.035391561077 -0.005382400214 -352.036612219728 -0.001220658650 -352.037111965503 -0.000499745775 -352.037238993876 -0.000127028373 -352.037289625632 -0.000050631756 -352.037314436968 -0.000024811337 -352.037320937441 -0.000006500473 -352.037321414752 -0.000000477311 -352.037283537291 0.000037877462 -352.037283726966 -0.000000189675 -352.037283738812 -0.000000011846 -352.037283741970 -0.000000003158 -352.037283743091 -0.000000001121 -352.037283743293 -0.000000000202 -352.037283743336 -0.000000000044 -352.037283743348 -0.000000000012 -352.037283743345 0.000000000003 -352.037283743 20 0.7024 3.475723585415e+02 -1.751846089702e+03 5.825139328655e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221127851 LenY= 3221081185 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7024 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.955693352265 -351.992058538585 -0.036365186320 -352.036946331542 -0.044887792957 -352.042387743280 -0.005441411738 -352.043982126572 -0.001594383292 -352.044466827456 -0.000484700884 -352.044650579668 -0.000183752212 -352.044733380163 -0.000082800495 -352.044775705788 -0.000042325625 -352.044785903841 -0.000010198054 -352.044786834922 -0.000000931081 -352.044747233383 0.000039601539 -352.044747412124 -0.000000178741 -352.044747423426 -0.000000011303 -352.044747427760 -0.000000004334 -352.044747429576 -0.000000001816 -352.044747430296 -0.000000000720 -352.044747430675 -0.000000000379 -352.044747430848 -0.000000000173 -352.044747430909 -0.000000000060 -352.044747430927 -0.000000000019 -352.044747430931 -0.000000000003 -352.044747431 22 0.6216 3.475986569264e+02 -1.752196168299e+03 5.826661553238e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221127851 LenY= 3221081185 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.6216 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.960074662362 -351.997613160579 -0.037538498217 -352.045160998479 -0.047547837900 -352.050612580933 -0.005451582454 -352.052496342875 -0.001883761942 -352.053003521840 -0.000507178965 -352.053263642302 -0.000260120462 -352.053393337526 -0.000129695224 -352.053437847119 -0.000044509593 -352.053448382556 -0.000010535437 -352.053449722837 -0.000001340281 -352.053420668402 0.000029054434 -352.053420875629 -0.000000207227 -352.053420890947 -0.000000015317 -352.053420899248 -0.000000008301 -352.053420903769 -0.000000004521 -352.053420906714 -0.000000002945 -352.053420908921 -0.000000002207 -352.053420909955 -0.000000001033 -352.053420910068 -0.000000000114 -352.053420910078 -0.000000000010 -352.053420910081 -0.000000000003 -352.053420910 22 0.5505 3.476306461377e+02 -1.752581574694e+03 5.828327573103e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221127851 LenY= 3221081185 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.5505 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.964932064383 -352.003712896842 -0.038780832459 -352.053556935997 -0.049844039156 -352.059159056779 -0.005602120782 -352.061231563556 -0.002072506777 -352.061822648483 -0.000591084927 -352.062173247887 -0.000350599404 -352.062379152814 -0.000205904927 -352.062432298494 -0.000053145680 -352.062445352554 -0.000013054060 -352.062447079533 -0.000001726979 -352.062417900319 0.000029179214 -352.062418132513 -0.000000232194 -352.062418145347 -0.000000012834 -352.062418158771 -0.000000013424 -352.062418161524 -0.000000002752 -352.062418163074 -0.000000001550 -352.062418164125 -0.000000001051 -352.062418164890 -0.000000000765 -352.062418165190 -0.000000000301 -352.062418165269 -0.000000000079 -352.062418165276 -0.000000000006 -352.062418165 22 0.4874 3.476667102935e+02 -1.752971852970e+03 5.829979364041e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221127851 LenY= 3221081185 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.4874 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.969435250704 -352.009540714301 -0.040105463597 -352.061473890939 -0.051933176639 -352.067321187248 -0.005847296309 -352.069556119400 -0.002234932152 -352.070266482357 -0.000710362957 -352.070730145960 -0.000463663604 -352.071018244367 -0.000288098406 -352.071084976668 -0.000066732302 -352.071103863952 -0.000018887284 -352.071106381278 -0.000002517325 -352.071070441530 0.000035939748 -352.071070773959 -0.000000332429 -352.071070806720 -0.000000032761 -352.071070817107 -0.000000010387 -352.071070825679 -0.000000008572 -352.071070831252 -0.000000005573 -352.071070834266 -0.000000003013 -352.071070837833 -0.000000003568 -352.071070838654 -0.000000000820 -352.071070838715 -0.000000000061 -352.071070838713 0.000000000002 -352.071070839 22 0.4270 3.477057583568e+02 -1.753338168607e+03 5.831476933421e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221127851 LenY= 3221081185 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.4270 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.972878128481 -352.014424253486 -0.041546125005 -352.068401772160 -0.053977518673 -352.074586691126 -0.006184918966 -352.077008266806 -0.002421575680 -352.077856009437 -0.000847742631 -352.078448796710 -0.000592787273 -352.078824118768 -0.000375322058 -352.078903452410 -0.000079333642 -352.078927036197 -0.000023583787 -352.078930382487 -0.000003346290 -352.078911332866 0.000019049620 -352.078911536502 -0.000000203636 -352.078911552780 -0.000000016277 -352.078911563196 -0.000000010416 -352.078911570129 -0.000000006933 -352.078911576178 -0.000000006049 -352.078911584844 -0.000000008666 -352.078911589376 -0.000000004531 -352.078911589892 -0.000000000516 -352.078911589932 -0.000000000040 -352.078911589938 -0.000000000005 -352.078911590 22 0.3638 3.477478097052e+02 -1.753651644069e+03 5.832675151367e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221127851 LenY= 3221081185 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.3638 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.974579683877 -352.017767669316 -0.043187985439 -352.073931007024 -0.056163337708 -352.080566316002 -0.006635308978 -352.083216960349 -0.002650644347 -352.084215036412 -0.000998076063 -352.084948542425 -0.000733506013 -352.085427625403 -0.000479082978 -352.085539497956 -0.000111872553 -352.085567111450 -0.000027613494 -352.085572794452 -0.000005683002 -352.085573028703 -0.000000234250 -352.085578527746 -0.000005499044 -352.085578878120 -0.000000350374 -352.085578897943 -0.000000019823 -352.085578905855 -0.000000007912 -352.085578908644 -0.000000002789 -352.085578910052 -0.000000001408 -352.085578911340 -0.000000001289 -352.085578912628 -0.000000001288 -352.085578913852 -0.000000001223 -352.085578914359 -0.000000000507 -352.085578914374 -0.000000000015 -352.085578914373 0.000000000002 -352.085578914 24 0.2930 3.477920671274e+02 -1.753861607069e+03 5.833328438783e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221127851 LenY= 3221081185 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.2930 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.973940836585 -352.019045999573 -0.045105162988 -352.077847742993 -0.058801743419 -352.084995001688 -0.007147258695 -352.087938472374 -0.002943470687 -352.089111134311 -0.001172661937 -352.090028990698 -0.000917856387 -352.090633818575 -0.000604827876 -352.090791347997 -0.000157529422 -352.090837013281 -0.000045665284 -352.090854886476 -0.000017873194 -352.090856801569 -0.000001915093 -352.090856944484 -0.000000142915 -352.090865568489 -0.000008624005 -352.090865749022 -0.000000180533 -352.090865755888 -0.000000006866 -352.090865757665 -0.000000001776 -352.090865758776 -0.000000001112 -352.090865759559 -0.000000000782 -352.090865760508 -0.000000000950 -352.090865762319 -0.000000001811 -352.090865764030 -0.000000001710 -352.090865764568 -0.000000000539 -352.090865764599 -0.000000000030 -352.090865764598 0.000000000001 -352.090865765 25 0.2084 3.478348443469e+02 -1.753872629832e+03 5.832983476778e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221127851 LenY= 3221081185 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.2084 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.970912258363 -352.018164405143 -0.047252146780 -352.080169199232 -0.062004794088 -352.087866752455 -0.007697553223 -352.091167980171 -0.003301227716 -352.092549528989 -0.001381548818 -352.093689373324 -0.001139844335 -352.094505336436 -0.000815963112 -352.094747286936 -0.000241950501 -352.094821212157 -0.000073925221 -352.094863618691 -0.000042406534 -352.094873275551 -0.000009656860 -352.094876040105 -0.000002764554 -352.094876561544 -0.000000521438 -352.094878900345 -0.000002338801 -352.094879077566 -0.000000177221 -352.094879083836 -0.000000006270 -352.094879086624 -0.000000002789 -352.094879088354 -0.000000001730 -352.094879089810 -0.000000001456 -352.094879092571 -0.000000002760 -352.094879100741 -0.000000008170 -352.094879111006 -0.000000010265 -352.094879114502 -0.000000003495 -352.094879114709 -0.000000000207 -352.094879114710 -0.000000000001 -352.094879115 26 0.0987 3.478660522979e+02 -1.753524827799e+03 5.830904895860e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221127851 LenY= 3221081185 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0987 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.966469485596 -352.015788302623 -0.049318817027 -352.081296633506 -0.065508330883 -352.089551521801 -0.008254888294 -352.093260513209 -0.003708991409 -352.094897732742 -0.001637219532 -352.096337250815 -0.001439518073 -352.097370575945 -0.001033325130 -352.097720685915 -0.000350109970 -352.097852256787 -0.000131570872 -352.097953310586 -0.000101053799 -352.097983761745 -0.000030451159 -352.098003110639 -0.000019348894 -352.098011533388 -0.000008422748 -352.098014634626 -0.000003101238 -352.098018018049 -0.000003383423 -352.098019721085 -0.000001703036 -352.098020061460 -0.000000340375 -352.098018068519 0.000001992941 -352.098020070961 -0.000002002442 -352.098025472901 -0.000005401940 -352.098052286898 -0.000026813997 -352.098052459747 -0.000000172848 -352.098052458795 0.000000000952 -352.098052472373 -0.000000013579 -352.098052472693 -0.000000000320 -352.098052472785 -0.000000000092 -352.098052472822 -0.000000000036 -352.098052472845 -0.000000000024 -352.098052472866 -0.000000000021 -352.098052472902 -0.000000000036 -352.098052473054 -0.000000000153 -352.098052473974 -0.000000000920 -352.098052474481 -0.000000000507 -352.098052474527 -0.000000000045 -352.098052474531 -0.000000000004 -352.098052474527 0.000000000004 -352.098052475 37 -0.0000 3.478800009915e+02 -1.752754526767e+03 5.826839012064e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221127851 LenY= 3221081185 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -351.963232534404 -352.014037485636 -0.050804951232 -352.082291426374 -0.068253940738 -352.090972374335 -0.008680947961 -352.095008420491 -0.004036046156 -352.096848880031 -0.001840459540 -352.098515018569 -0.001666138538 -352.099743235225 -0.001228216656 -352.100142565098 -0.000399329872 -352.100322037016 -0.000179471918 -352.100443647086 -0.000121610070 -352.100487359566 -0.000043712480 -352.100515642898 -0.000028283331 -352.100522339320 -0.000006696422 -352.100523884455 -0.000001545135 -352.100523947311 -0.000000062856 -352.100567721035 -0.000043773724 -352.100567910898 -0.000000189863 -352.100567914508 -0.000000003610 -352.100567918372 -0.000000003864 -352.100567918789 -0.000000000417 -352.100567918909 -0.000000000120 -352.100567918989 -0.000000000080 -352.100567919066 -0.000000000077 -352.100567919165 -0.000000000099 -352.100567919491 -0.000000000326 -352.100567920254 -0.000000000763 -352.100567920436 -0.000000000182 -352.100567920444 -0.000000000008 -352.100567920443 0.000000000001 -352.100567920 30 -0.0000 3.478853744543e+02 -1.751552733294e+03 5.820735109410e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221127851 LenY= 3221081185 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -351.964548768726 -352.015583543339 -0.051034774613 -352.084274531410 -0.068690988071 -352.093001451371 -0.008726919961 -352.097075815522 -0.004074364151 -352.098934452681 -0.001858637159 -352.100593579050 -0.001659126369 -352.101849056874 -0.001255477825 -352.102253275104 -0.000404218230 -352.102440552018 -0.000187276914 -352.102567071096 -0.000126519078 -352.102620182653 -0.000053111557 -352.102648775830 -0.000028593177 -352.102653219439 -0.000004443609 -352.102653956859 -0.000000737420 -352.102653983186 -0.000000026327 -352.102692838351 -0.000038855165 -352.102693040029 -0.000000201677 -352.102693045301 -0.000000005272 -352.102693046306 -0.000000001005 -352.102693046592 -0.000000000286 -352.102693046638 -0.000000000046 -352.102693046663 -0.000000000026 -352.102693046683 -0.000000000020 -352.102693046708 -0.000000000025 -352.102693046752 -0.000000000044 -352.102693046901 -0.000000000149 -352.102693046997 -0.000000000096 -352.102693047005 -0.000000000008 -352.102693046999 0.000000000006 -352.102693047 30 -0.0000 3.478537151537e+02 -1.749769223751e+03 5.811957260495e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221127851 LenY= 3221081185 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -351.962778438765 -352.014696551760 -0.051918112995 -352.085183104669 -0.070486552908 -352.094150673073 -0.008967568404 -352.098510175370 -0.004359502297 -352.100510838048 -0.002000662678 -352.102337113134 -0.001826275086 -352.103693443133 -0.001356329999 -352.104150041280 -0.000456598148 -352.104360261157 -0.000210219876 -352.104505043264 -0.000144782108 -352.104535099773 -0.000030056509 -352.104541994574 -0.000006894801 -352.104542412854 -0.000000418280 -352.104579906219 -0.000037493365 -352.104580143952 -0.000000237732 -352.104580151223 -0.000000007271 -352.104580154456 -0.000000003233 -352.104580155309 -0.000000000854 -352.104580155778 -0.000000000469 -352.104580156297 -0.000000000520 -352.104580157051 -0.000000000753 -352.104580158950 -0.000000001899 -352.104580161201 -0.000000002251 -352.104580161641 -0.000000000441 -352.104580161650 -0.000000000009 -352.104580162 26 0.0000 3.478597945369e+02 -1.748447814812e+03 5.805302943131e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221127851 LenY= 3221081185 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -351.965788749869 -352.017390959598 -0.051602209729 -352.087182801881 -0.069791842283 -352.096090447606 -0.008907645725 -352.100353513009 -0.004263065403 -352.102296497954 -0.001942984945 -352.104041515485 -0.001745017531 -352.105345095748 -0.001303580263 -352.105796738613 -0.000451642864 -352.106002503180 -0.000205764567 -352.106134360095 -0.000131856915 -352.106188648678 -0.000054288583 -352.106196462482 -0.000007813804 -352.106198694364 -0.000002231882 -352.106232108732 -0.000033414368 -352.106232326459 -0.000000217727 -352.106232331973 -0.000000005514 -352.106232335704 -0.000000003731 -352.106232336653 -0.000000000949 -352.106232337345 -0.000000000692 -352.106232338217 -0.000000000872 -352.106232339784 -0.000000001567 -352.106232343795 -0.000000004011 -352.106232348033 -0.000000004238 -352.106232348877 -0.000000000844 -352.106232348890 -0.000000000013 -352.106232348882 0.000000000008 -352.106232349 27 -0.0000 3.478168061996e+02 -1.746607253798e+03 5.796313436159e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221127851 LenY= 3221081185 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -351.965037453677 -352.017080564158 -0.052043110481 -352.088025068453 -0.070944504294 -352.097046733843 -0.009021665390 -352.101579497915 -0.004532764072 -352.103608045959 -0.002028548044 -352.105475652528 -0.001867606569 -352.106848744964 -0.001373092437 -352.107323370677 -0.000474625713 -352.107542203169 -0.000218832492 -352.107674246234 -0.000132043065 -352.107707892074 -0.000033645840 -352.107711643075 -0.000003751001 -352.107711783680 -0.000000140605 -352.107749046131 -0.000037262452 -352.107749268501 -0.000000222370 -352.107749274647 -0.000000006146 -352.107749276226 -0.000000001579 -352.107749277158 -0.000000000932 -352.107749277832 -0.000000000674 -352.107749278852 -0.000000001020 -352.107749281205 -0.000000002353 -352.107749285374 -0.000000004169 -352.107749286752 -0.000000001378 -352.107749286849 -0.000000000096 -352.107749286849 -0.000000000000 -352.107749287 26 -0.0000 3.478309513365e+02 -1.745439262183e+03 5.790424185498e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221127851 LenY= 3221081185 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -351.966738184888 -352.018722713356 -0.051984528468 -352.089571400537 -0.070848687182 -352.098561121063 -0.008989720526 -352.103068536587 -0.004507415524 -352.105097089941 -0.002028553354 -352.106960475316 -0.001863385375 -352.108315024005 -0.001354548689 -352.108778151776 -0.000463127771 -352.109011818342 -0.000233666567 -352.109144923866 -0.000133105524 -352.109177401824 -0.000032477958 -352.109180903384 -0.000003501560 -352.109180977463 -0.000000074079 -352.109221936049 -0.000040958586 -352.109222157880 -0.000000221831 -352.109222162781 -0.000000004901 -352.109222163906 -0.000000001125 -352.109222164399 -0.000000000493 -352.109222164772 -0.000000000373 -352.109222165282 -0.000000000510 -352.109222166269 -0.000000000987 -352.109222168450 -0.000000002181 -352.109222169337 -0.000000000888 -352.109222169424 -0.000000000086 -352.109222169422 0.000000000002 -352.109222169 26 -0.0000 3.478000072302e+02 -1.743838319064e+03 5.782570643959e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221127851 LenY= 3221081185 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -351.968825435984 -352.020551129598 -0.051725693614 -352.090955752658 -0.070404623060 -352.099894746792 -0.008938994134 -352.104432015375 -0.004537268583 -352.106429212892 -0.001997197517 -352.108273430382 -0.001844217490 -352.109609932817 -0.001336502434 -352.110063863945 -0.000453931129 -352.110290193157 -0.000226329211 -352.110427380907 -0.000137187751 -352.110456736895 -0.000029355987 -352.110460610589 -0.000003873694 -352.110508245665 -0.000047635076 -352.110508496396 -0.000000250731 -352.110508503363 -0.000000006968 -352.110508506963 -0.000000003599 -352.110508508019 -0.000000001056 -352.110508508626 -0.000000000608 -352.110508509366 -0.000000000740 -352.110508510479 -0.000000001113 -352.110508513066 -0.000000002586 -352.110508515692 -0.000000002627 -352.110508515944 -0.000000000252 -352.110508515939 0.000000000005 -352.110508516 25 -0.0000 3.477979919583e+02 -1.742402409024e+03 5.775429687022e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221127851 LenY= 3221081185 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -351.967838786771 -352.019986434894 -0.052147648123 -352.091584032608 -0.071597597714 -352.100584869398 -0.009000836790 -352.105315636387 -0.004730766989 -352.107407722157 -0.002092085770 -352.109349166131 -0.001941443974 -352.110715228911 -0.001366062780 -352.111181739096 -0.000466510185 -352.111416811716 -0.000235072620 -352.111541509909 -0.000124698193 -352.111563124868 -0.000021614959 -352.111564740236 -0.000001615368 -352.111613386119 -0.000048645883 -352.111613582775 -0.000000196656 -352.111613587307 -0.000000004532 -352.111613588499 -0.000000001192 -352.111613588945 -0.000000000446 -352.111613589155 -0.000000000210 -352.111613589400 -0.000000000245 -352.111613589753 -0.000000000354 -352.111613590527 -0.000000000774 -352.111613591306 -0.000000000779 -352.111613591456 -0.000000000150 -352.111613591453 0.000000000003 -352.111613591 25 0.0000 3.477751961523e+02 -1.741088712627e+03 5.768953180003e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221127851 LenY= 3221081185 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -351.970456767386 -352.022255971813 -0.051799204427 -352.092951702078 -0.070695730265 -352.101934566381 -0.008982864303 -352.106597273686 -0.004662707304 -352.108630872600 -0.002033598914 -352.110512823939 -0.001881951339 -352.111836620046 -0.001323796107 -352.112276831855 -0.000440211809 -352.112499040546 -0.000222208691 -352.112630707406 -0.000131666860 -352.112658476754 -0.000027769348 -352.112662528286 -0.000004051533 -352.112715642119 -0.000053113833 -352.112715855166 -0.000000213047 -352.112715862898 -0.000000007732 -352.112715867377 -0.000000004479 -352.112715869882 -0.000000002505 -352.112715871896 -0.000000002015 -352.112715875614 -0.000000003718 -352.112715885060 -0.000000009445 -352.112715894950 -0.000000009891 -352.112715896384 -0.000000001434 -352.112715896425 -0.000000000041 -352.112715896433 -0.000000000007 -352.112715896 25 -0.0000 3.477780120024e+02 -1.739733548575e+03 5.762180685430e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221127851 LenY= 3221081185 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -351.972022979735 -352.023508703578 -0.051485723843 -352.094085479250 -0.070576775672 -352.102947774149 -0.008862294899 -352.107678240113 -0.004730465964 -352.109708770423 -0.002030530310 -352.111572801692 -0.001864031269 -352.112892454012 -0.001319652320 -352.113334955924 -0.000442501912 -352.113559408054 -0.000224452130 -352.113689575673 -0.000130167619 -352.113717924831 -0.000028349157 -352.113721540079 -0.000003615248 -352.113770163666 -0.000048623587 -352.113770341225 -0.000000177559 -352.113770347527 -0.000000006302 -352.113770349472 -0.000000001945 -352.113770351320 -0.000000001848 -352.113770352902 -0.000000001582 -352.113770356419 -0.000000003517 -352.113770366441 -0.000000010022 -352.113770373012 -0.000000006572 -352.113770374182 -0.000000001170 -352.113770374224 -0.000000000042 -352.113770374226 -0.000000000002 -352.113770374 25 0.0000 3.477564402204e+02 -1.738290373951e+03 5.755094376568e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221127851 LenY= 3221081185 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -351.971409417537 -352.023379113046 -0.051969695509 -352.094647069061 -0.071267956015 -352.103595809093 -0.008948740032 -352.108404831626 -0.004809022533 -352.110479436620 -0.002074604994 -352.112385398090 -0.001905961470 -352.113705211904 -0.001319813814 -352.114150065959 -0.000444854055 -352.114387238430 -0.000237172472 -352.114493237121 -0.000105998690 -352.114524323438 -0.000031086317 -352.114527507958 -0.000003184521 -352.114528030231 -0.000000522273 -352.114587157539 -0.000059127308 -352.114587359063 -0.000000201524 -352.114587364475 -0.000000005412 -352.114587365649 -0.000000001175 -352.114587366235 -0.000000000585 -352.114587366664 -0.000000000429 -352.114587367209 -0.000000000546 -352.114587368966 -0.000000001757 -352.114587371319 -0.000000002353 -352.114587371931 -0.000000000612 -352.114587371971 -0.000000000041 -352.114587371973 -0.000000000002 -352.114587372 26 -0.0000 3.477613346604e+02 -1.737014037783e+03 5.748651886834e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221127851 LenY= 3221081185 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -351.973681221844 -352.025071337149 -0.051390115305 -352.095746360058 -0.070675022909 -352.104540592407 -0.008794232350 -352.109366991054 -0.004826398646 -352.111421653237 -0.002054662183 -352.113291815581 -0.001870162344 -352.114594288327 -0.001302472746 -352.115041185035 -0.000446896708 -352.115271820333 -0.000230635298 -352.115380660825 -0.000108840492 -352.115409681252 -0.000029020427 -352.115413129304 -0.000003448052 -352.115413914265 -0.000000784961 -352.115472262227 -0.000058347961 -352.115472450328 -0.000000188101 -352.115472455391 -0.000000005063 -352.115472456671 -0.000000001280 -352.115472457279 -0.000000000609 -352.115472457728 -0.000000000449 -352.115472458304 -0.000000000575 -352.115472460115 -0.000000001811 -352.115472462748 -0.000000002633 -352.115472463661 -0.000000000913 -352.115472463718 -0.000000000057 -352.115472463721 -0.000000000003 -352.115472464 26 -0.0000 3.477430388654e+02 -1.735706607662e+03 5.742238868665e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221127851 LenY= 3221081185 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -351.975868284453 -352.026912229218 -0.051043944765 -352.096757738162 -0.069845508944 -352.105544724086 -0.008786985925 -352.110283523191 -0.004738799104 -352.112280740764 -0.001997217573 -352.114086818513 -0.001806077750 -352.115341911147 -0.001255092634 -352.115768734417 -0.000426823270 -352.115997349861 -0.000228615444 -352.116126610571 -0.000129260710 -352.116166396783 -0.000039786212 -352.116172303836 -0.000005907052 -352.116172791306 -0.000000487471 -352.116226613399 -0.000053822093 -352.116226797089 -0.000000183690 -352.116226802897 -0.000000005808 -352.116226804727 -0.000000001830 -352.116226805930 -0.000000001204 -352.116226807008 -0.000000001077 -352.116226808549 -0.000000001541 -352.116226813688 -0.000000005139 -352.116226819269 -0.000000005581 -352.116226820455 -0.000000001186 -352.116226820517 -0.000000000063 -352.116226820519 -0.000000000002 -352.116226821 26 0.0000 3.477271353077e+02 -1.734146582573e+03 5.734524620486e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221127851 LenY= 3221081185 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -351.974248881280 -352.025822641208 -0.051573759928 -352.096992293314 -0.071169652105 -352.105813152512 -0.008820859198 -352.110762644994 -0.004949492482 -352.112860024276 -0.002097379282 -352.114761536244 -0.001901511969 -352.116066092565 -0.001304556320 -352.116511853411 -0.000445760846 -352.116753695034 -0.000241841623 -352.116877777751 -0.000124082717 -352.116896202200 -0.000018424449 -352.116898141076 -0.000001938876 -352.116953455588 -0.000055314511 -352.116953624274 -0.000000168687 -352.116953629402 -0.000000005128 -352.116953630589 -0.000000001187 -352.116953631546 -0.000000000957 -352.116953632562 -0.000000001016 -352.116953634024 -0.000000001462 -352.116953638203 -0.000000004179 -352.116953641497 -0.000000003294 -352.116953642172 -0.000000000675 -352.116953642220 -0.000000000049 -352.116953642223 -0.000000000003 -352.116953642 25 0.0000 3.477381794628e+02 -1.733160805952e+03 5.729511730666e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221127851 LenY= 3221081185 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -351.958637213074 -351.991510486267 -0.032873273193 -352.026753457794 -0.035242971527 -352.031481536070 -0.004728078276 -352.031933418211 -0.000451882141 -352.032136376667 -0.000202958456 -352.032149635892 -0.000013259225 -352.032151937242 -0.000002301350 -352.032094948063 0.000056989179 -352.032095223069 -0.000000275006 -352.032095262511 -0.000000039442 -352.032095276246 -0.000000013735 -352.032095285304 -0.000000009058 -352.032095287533 -0.000000002229 -352.032095287834 -0.000000000301 -352.032095287902 -0.000000000068 -352.032095287913 -0.000000000011 -352.032095287911 0.000000000002 -352.032095288 18 0.9300 3.475542007582e+02 -1.751348650527e+03 5.823113689113e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221127851 LenY= 3221081185 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9300 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.966425833990 -351.998607223090 -0.032181389100 -352.032325085607 -0.033717862517 -352.036641994701 -0.004316909094 -352.036976037305 -0.000334042604 -352.037107024116 -0.000130986812 -352.037114222324 -0.000007198208 -352.037115461189 -0.000001238865 -352.037045900602 0.000069560587 -352.037046096593 -0.000000195991 -352.037046105600 -0.000000009007 -352.037046107898 -0.000000002298 -352.037046108618 -0.000000000720 -352.037046108771 -0.000000000153 -352.037046108806 -0.000000000035 -352.037046108811 -0.000000000005 -352.037046108813 -0.000000000002 -352.037046109 17 0.9646 3.475567729274e+02 -1.751340993781e+03 5.823170868874e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221127851 LenY= 3221081185 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9646 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.976032664151 -352.007488481604 -0.031455817454 -352.039817171765 -0.032328690161 -352.043747357902 -0.003930186137 -352.044004387585 -0.000257029683 -352.044090210165 -0.000085822580 -352.044095633217 -0.000005423053 -352.044029689240 0.000065943977 -352.044030027452 -0.000000338212 -352.044030090079 -0.000000062627 -352.044030121259 -0.000000031180 -352.044030126372 -0.000000005113 -352.044030128066 -0.000000001694 -352.044030128237 -0.000000000171 -352.044030128254 -0.000000000017 -352.044030128258 -0.000000000004 -352.044030128 16 0.9829 3.475656837726e+02 -1.751473568848e+03 5.823832682979e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221127851 LenY= 3221081185 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9829 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.984918348247 -352.016046461318 -0.031128113071 -352.048039948366 -0.031993487048 -352.051689679376 -0.003649731010 -352.051939047043 -0.000249367667 -352.052004528261 -0.000065481218 -352.052009749541 -0.000005221281 -352.051950621221 0.000059128321 -352.051950887168 -0.000000265947 -352.051950935526 -0.000000048358 -352.051950959746 -0.000000024220 -352.051950962644 -0.000000002898 -352.051950963448 -0.000000000804 -352.051950963508 -0.000000000059 -352.051950963512 -0.000000000005 -352.051950964 15 0.9928 3.475759627261e+02 -1.751726439296e+03 5.825036886570e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221127851 LenY= 3221081185 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9928 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.988590109410 -352.020945584167 -0.032355474757 -352.055829401794 -0.034883817627 -352.059536279482 -0.003706877688 -352.059901832140 -0.000365552658 -352.059968420628 -0.000066588489 -352.059974497294 -0.000006076666 -352.059900771436 0.000073725858 -352.059901072477 -0.000000301041 -352.059901107084 -0.000000034607 -352.059901126825 -0.000000019741 -352.059901129537 -0.000000002712 -352.059901130378 -0.000000000842 -352.059901130451 -0.000000000072 -352.059901130453 -0.000000000003 -352.059901130 15 0.9985 3.475884417211e+02 -1.752108082110e+03 5.826838197340e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221127851 LenY= 3221081185 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9985 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.982932089672 -352.018907460657 -0.035975370985 -352.062219661947 -0.043312201289 -352.066580995823 -0.004361333877 -352.067258665118 -0.000677669295 -352.067339824665 -0.000081159547 -352.067347682162 -0.000007857496 -352.067286073567 0.000061608594 -352.067286399356 -0.000000325788 -352.067286446772 -0.000000047417 -352.067286470967 -0.000000024194 -352.067286475119 -0.000000004153 -352.067286476066 -0.000000000947 -352.067286476118 -0.000000000052 -352.067286476124 -0.000000000006 -352.067286476 15 1.0019 3.476054096825e+02 -1.752629040602e+03 5.829288633901e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221127851 LenY= 3221081185 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0019 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.971026620829 -352.011074257926 -0.040047637097 -352.066808699307 -0.055734441381 -352.072456435637 -0.005647736330 -352.073682303071 -0.001225867434 -352.073784106647 -0.000101803576 -352.073794657135 -0.000010550489 -352.073795938819 -0.000001281683 -352.073744981778 0.000050957041 -352.073745230994 -0.000000249216 -352.073745248320 -0.000000017326 -352.073745256533 -0.000000008213 -352.073745258260 -0.000000001727 -352.073745258520 -0.000000000260 -352.073745258553 -0.000000000032 -352.073745258560 -0.000000000007 -352.073745259 16 1.0040 3.476288991364e+02 -1.753283355917e+03 5.832358344492e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221127851 LenY= 3221081185 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0040 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.960240048242 -352.002366242051 -0.042126193809 -352.069447644515 -0.067081402464 -352.077027410595 -0.007579766080 -352.079010067379 -0.001982656784 -352.079138853875 -0.000128786496 -352.079151813053 -0.000012959178 -352.079153981252 -0.000002168199 -352.079097159345 0.000056821907 -352.079097431008 -0.000000271663 -352.079097450750 -0.000000019742 -352.079097457645 -0.000000006896 -352.079097459738 -0.000000002093 -352.079097460051 -0.000000000314 -352.079097460078 -0.000000000026 -352.079097460082 -0.000000000004 -352.079097460 16 1.0054 3.476592583304e+02 -1.754042304093e+03 5.835907713800e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221127851 LenY= 3221081185 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0054 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.952981508281 -351.995222014080 -0.042240505799 -352.070389806158 -0.075167792078 -352.080354178167 -0.009964372009 -352.083261667797 -0.002907489630 -352.083431908293 -0.000170240496 -352.083446885142 -0.000014976849 -352.083450078502 -0.000003193359 -352.083402210269 0.000047868233 -352.083402478309 -0.000000268040 -352.083402502100 -0.000000023791 -352.083402510829 -0.000000008730 -352.083402513291 -0.000000002461 -352.083402513594 -0.000000000303 -352.083402513619 -0.000000000025 -352.083402513623 -0.000000000004 -352.083402514 16 1.0063 3.476935276531e+02 -1.754807079479e+03 5.839465860079e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221127851 LenY= 3221081185 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0063 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.948819961325 -351.990241092306 -0.041421130982 -352.070165951236 -0.079924858930 -352.082687533208 -0.012521581972 -352.086615112099 -0.003927578892 -352.086845612959 -0.000230500859 -352.086863549730 -0.000017936772 -352.086868328385 -0.000004778655 -352.086822140105 0.000046188280 -352.086822418583 -0.000000278478 -352.086822446605 -0.000000028021 -352.086822456957 -0.000000010352 -352.086822459876 -0.000000002919 -352.086822460149 -0.000000000273 -352.086822460177 -0.000000000028 -352.086822460181 -0.000000000004 -352.086822460 16 1.0068 3.477255488685e+02 -1.755407890621e+03 5.842221461867e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221127851 LenY= 3221081185 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0068 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.946651379527 -351.987023242114 -0.040371862587 -352.069320841267 -0.082297599152 -352.084333327625 -0.015012486358 -352.089240631364 -0.004907303739 -352.089564888979 -0.000324257615 -352.089587845843 -0.000022956865 -352.089593785416 -0.000005939572 -352.089564589172 0.000029196244 -352.089564849146 -0.000000259974 -352.089564875185 -0.000000026039 -352.089564884483 -0.000000009297 -352.089564887242 -0.000000002760 -352.089564887485 -0.000000000243 -352.089564887504 -0.000000000018 -352.089564887509 -0.000000000006 -352.089564888 16 1.0072 3.477499644074e+02 -1.755668581998e+03 5.843326207938e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221127851 LenY= 3221081185 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0072 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.945430267093 -351.984763265341 -0.039332998248 -352.067951623943 -0.083188358602 -352.085436828063 -0.017485204120 -352.091307674474 -0.005870846412 -352.091782983258 -0.000475308784 -352.091814087266 -0.000031104007 -352.091820808109 -0.000006720844 -352.091810093478 0.000010714631 -352.091810388925 -0.000000295447 -352.091810419123 -0.000000030199 -352.091810428719 -0.000000009596 -352.091810431667 -0.000000002948 -352.091810431967 -0.000000000300 -352.091810431996 -0.000000000029 -352.091810432001 -0.000000000005 -352.091810432 16 1.0075 3.477618444732e+02 -1.755480069927e+03 5.842262233067e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221127851 LenY= 3221081185 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0075 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.944677724449 -351.982881582315 -0.038203857866 -352.065781618158 -0.082900035843 -352.086036515630 -0.020254897472 -352.092914374870 -0.006877859240 -352.093651936184 -0.000737561314 -352.093694550314 -0.000042614129 -352.093701567946 -0.000007017632 -352.093702971442 -0.000001403496 -352.093690546006 0.000012425436 -352.093690745077 -0.000000199070 -352.093690754690 -0.000000009614 -352.093690757959 -0.000000003268 -352.093690758445 -0.000000000487 -352.093690758523 -0.000000000078 -352.093690758536 -0.000000000013 -352.093690758536 0.000000000000 -352.093690759 17 1.0077 3.477633099468e+02 -1.754868155739e+03 5.839147337478e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221127851 LenY= 3221081185 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0077 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.944219219073 -351.981288117456 -0.037068898382 -352.062775251653 -0.081487134198 -352.086184160845 -0.023408909192 -352.094105576691 -0.007921415845 -352.095267945830 -0.001162369139 -352.095326068397 -0.000058122567 -352.095333136684 -0.000007068287 -352.095335518012 -0.000002381328 -352.095329382123 0.000006135890 -352.095329571743 -0.000000189621 -352.095329581350 -0.000000009607 -352.095329585644 -0.000000004294 -352.095329586175 -0.000000000532 -352.095329586258 -0.000000000083 -352.095329586276 -0.000000000018 -352.095329586272 0.000000000004 -352.095329586 17 1.0078 3.477588185896e+02 -1.754002077554e+03 5.834799639892e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221127851 LenY= 3221081185 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0078 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.944240681148 -351.980207343570 -0.035966662423 -352.059048212352 -0.078840868782 -352.086038304577 -0.026990092225 -352.094927753729 -0.008889449152 -352.096667501823 -0.001739748095 -352.096741432263 -0.000073930440 -352.096748502577 -0.000007070313 -352.096751978819 -0.000003476242 -352.096741368524 0.000010610295 -352.096741560335 -0.000000191811 -352.096741572488 -0.000000012153 -352.096741578331 -0.000000005843 -352.096741579039 -0.000000000709 -352.096741579163 -0.000000000124 -352.096741579182 -0.000000000019 -352.096741579183 -0.000000000001 -352.096741579 17 1.0080 3.477390526238e+02 -1.752843751899e+03 5.829083654027e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221127851 LenY= 3221081185 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0080 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.943534824533 -351.978512681481 -0.034977856949 -352.053927249396 -0.075414567914 -352.084959984186 -0.031032734791 -352.095124526673 -0.010164542486 -352.097738837360 -0.002614310687 -352.097829267102 -0.000090429742 -352.097837077894 -0.000007810792 -352.097841869288 -0.000004791394 -352.097837839906 0.000004029382 -352.097838046267 -0.000000206361 -352.097838061495 -0.000000015228 -352.097838069026 -0.000000007530 -352.097838069857 -0.000000000831 -352.097838070041 -0.000000000185 -352.097838070062 -0.000000000020 -352.097838070066 -0.000000000005 -352.097838070 17 1.0080 3.477558818366e+02 -1.752021432567e+03 5.824846112265e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221127851 LenY= 3221081185 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0080 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.944439189612 -351.978476044149 -0.034036854538 -352.048796336379 -0.070320292230 -352.084705591857 -0.035909255478 -352.095667675346 -0.010962083489 -352.098926485308 -0.003258809962 -352.099022918087 -0.000096432780 -352.099031537524 -0.000008619437 -352.099036990710 -0.000005453186 -352.099021907224 0.000015083487 -352.099022118804 -0.000000211580 -352.099022136242 -0.000000017438 -352.099022144818 -0.000000008576 -352.099022145910 -0.000000001092 -352.099022146141 -0.000000000231 -352.099022146167 -0.000000000026 -352.099022146174 -0.000000000007 -352.099022146 17 1.0082 3.477114236207e+02 -1.750695890372e+03 5.818452115627e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221127851 LenY= 3221081185 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0082 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.944242870675 -351.977328984097 -0.033086113422 -352.040529391299 -0.063200407202 -352.082759218467 -0.042229827169 -352.095368094031 -0.012608875564 -352.099933477839 -0.004565383808 -352.100028946912 -0.000095469073 -352.100040256567 -0.000011309656 -352.100046906705 -0.000006650138 -352.100029790681 0.000017116024 -352.100029999110 -0.000000208429 -352.100030019996 -0.000000020886 -352.100030029916 -0.000000009920 -352.100030031223 -0.000000001307 -352.100030031527 -0.000000000304 -352.100030031552 -0.000000000025 -352.100030031555 -0.000000000003 -352.100030032 17 1.0083 3.477104038544e+02 -1.749549149977e+03 5.812701845970e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221127851 LenY= 3221081185 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0083 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.944467380309 -351.976649905207 -0.032182524898 -352.031162941905 -0.054513036698 -352.080554230674 -0.049391288769 -352.094988935529 -0.014434704855 -352.100800141283 -0.005811205754 -352.100891457848 -0.000091316565 -352.100906947852 -0.000015490004 -352.100914605960 -0.000007658108 -352.100889708661 0.000024897299 -352.100889938018 -0.000000229357 -352.100889963006 -0.000000024987 -352.100889974656 -0.000000011650 -352.100889976524 -0.000000001868 -352.100889976869 -0.000000000344 -352.100889976897 -0.000000000028 -352.100889976900 -0.000000000004 -352.100889977 17 1.0083 3.476934693229e+02 -1.748399447340e+03 5.807035332274e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221127851 LenY= 3221081185 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0083 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.944603955557 -351.976032378066 -0.031428422509 -352.020550513152 -0.044518135086 -352.077290585981 -0.056740072829 -352.094290634114 -0.017000048133 -352.101564371461 -0.007273737348 -352.101674695229 -0.000110323767 -352.101697195927 -0.000022500698 -352.101706135968 -0.000008940041 -352.101684315821 0.000021820147 -352.101684554143 -0.000000238323 -352.101684587722 -0.000000033578 -352.101684602394 -0.000000014672 -352.101684604829 -0.000000002435 -352.101684605353 -0.000000000524 -352.101684605382 -0.000000000029 -352.101684605388 -0.000000000005 -352.101684605 17 1.0084 3.476831292499e+02 -1.747302508335e+03 5.801601210936e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221127851 LenY= 3221081185 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0084 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.944689061676 -351.975304237653 -0.030615175977 -352.006199994816 -0.030895757163 -352.071196992555 -0.064996997738 -352.092848020114 -0.021651027560 -352.102102011146 -0.009253991032 -352.102348754649 -0.000246743502 -352.102385452089 -0.000036697440 -352.102396343993 -0.000010891905 -352.102368353039 0.000027990954 -352.102368646084 -0.000000293045 -352.102368698470 -0.000000052386 -352.102368719317 -0.000000020848 -352.102368722896 -0.000000003579 -352.102368723662 -0.000000000766 -352.102368723685 -0.000000000023 -352.102368723692 -0.000000000007 -352.102368724 17 1.0084 3.476722546171e+02 -1.746217292234e+03 5.796232328644e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221127851 LenY= 3221081185 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0084 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.944814417876 -351.974757219820 -0.029942801945 -351.992413453845 -0.017656234025 -351.960136541769 0.032276912076 -352.090059502000 -0.129922960230 -352.102617971145 -0.012558469145 -352.102880649197 -0.000262678051 -352.102928489358 -0.000047840161 -352.102938605273 -0.000010115916 -352.102917475547 0.000021129726 -352.102917765784 -0.000000290237 -352.102917798897 -0.000000033112 -352.102917812012 -0.000000013115 -352.102917814929 -0.000000002917 -352.102917815257 -0.000000000328 -352.102917815287 -0.000000000030 -352.102917815290 -0.000000000003 -352.102917815 17 1.0084 3.476637764395e+02 -1.745137035052e+03 5.790884614696e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221127851 LenY= 3221081185 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0084 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.944995343850 -351.974310883657 -0.029315539806 -351.976500468875 -0.002189585218 -352.012124697018 -0.035624228144 -352.084472609103 -0.072347912085 -352.101303332553 -0.016830723450 -352.103420099913 -0.002116767360 -352.103474468019 -0.000054368107 -352.103488686193 -0.000014218173 -352.103492284552 -0.000003598359 -352.103466362915 0.000025921637 -352.103466572943 -0.000000210028 -352.103466589088 -0.000000016145 -352.103466597360 -0.000000008272 -352.103466598091 -0.000000000731 -352.103466598224 -0.000000000133 -352.103466598243 -0.000000000019 -352.103466598246 -0.000000000003 -352.103466598 18 1.0085 3.476494273265e+02 -1.744115604039e+03 5.785869986591e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221127851 LenY= 3221081185 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0085 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.944961803991 -351.973609373634 -0.028647569643 -351.956928598074 0.016680775560 -352.027987639463 -0.071059041390 -352.083856889581 -0.055869250118 -352.101564159100 -0.017707269518 -352.103861768558 -0.002297609458 -352.103921083396 -0.000059314838 -352.103937473087 -0.000016389691 -352.103941342900 -0.000003869812 -352.103916339855 0.000025003045 -352.103916553395 -0.000000213540 -352.103916567759 -0.000000014365 -352.103916575114 -0.000000007354 -352.103916575825 -0.000000000711 -352.103916575964 -0.000000000139 -352.103916575985 -0.000000000021 -352.103916575982 0.000000000003 -352.103916576 18 1.0085 3.476475175128e+02 -1.743168358250e+03 5.781151159578e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221127851 LenY= 3221081185 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0085 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -351.945017275166 -351.973140201760 -0.028122926594 -351.940486382513 0.032653819247 -352.034811069678 -0.094324687165 -352.084469951377 -0.049658881699 -352.101913040267 -0.017443088890 -352.104111735792 -0.002198695525 -352.104182998048 -0.000071262256 -352.104201560515 -0.000018562467 -352.104205449028 -0.000003888512 -352.104183138402 0.000022310626 -352.104183365769 -0.000000227367 -352.104183381985 -0.000000016216 -352.104183389481 -0.000000007496 -352.104183390346 -0.000000000865 -352.104183390555 -0.000000000210 -352.104183390577 -0.000000000022 -352.104183390578 -0.000000000002 -352.104183391 18 1.0086 3.476337658469e+02 -1.742170363701e+03 5.776253625751e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221127851 LenY= 3221081185 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0086 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 95.318 -1.437 98.072 0.468 1.521 96.637 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 C H H C H H H H C C C C C H H C H H C H H H H H H 13 1 1 13 1 1 1 1 13 13 13 13 13 1 1 13 1 1 13 1 1 1 1 1 1 0.01135 0.00107 0.00128 0.20046 -0.01370 -0.01376 -0.01390 0.00127 0.04619 -0.07983 -0.01696 -0.21132 0.00357 -0.00001 -0.00508 -0.00087 0.00013 -0.00076 0.04115 0.01263 -0.00003 0.00009 0.00014 -0.02366 -0.01365 6.37702 2.39975 2.86406 112.67834 -30.61728 -30.75343 -31.06644 2.82984 25.96393 -44.87213 -9.53441 -118.78282 2.00466 -0.02860 -11.34426 -0.49149 0.28290 -1.69789 23.13044 28.22072 -0.07641 0.20028 0.31140 -52.87263 -30.49709 2.27548 0.85629 1.02197 40.20643 -10.92501 -10.97359 -11.08528 1.00976 9.26458 -16.01149 -3.40212 -42.38467 0.71531 -0.01020 -4.04791 -0.17538 0.10094 -0.60585 8.25352 10.06985 -0.02727 0.07147 0.11112 -18.86627 -10.88212 2.12714 0.80047 0.95535 37.58545 -10.21282 -10.25824 -10.36265 0.94393 8.66063 -14.96773 -3.18034 -39.62169 0.66868 -0.00954 -3.78404 -0.16394 0.09436 -0.56635 7.71548 9.41342 -0.02549 0.06681 0.10387 -17.63641 -10.17273 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 0.007489 0.001573 0.010110 1.106522 -0.005571 -0.006033 -0.007882 0.001076 0.020047 0.030428 0.004079 0.341429 0.002024 0.011881 0.004164 0.005167 0.009884 0.005373 -0.010067 0.046063 -0.001101 0.001193 -0.000478 -0.007181 -0.013881 -0.007188 -0.006313 -0.004154 -0.552628 -0.074576 0.050653 0.031206 0.002990 -0.017927 -0.063875 0.008337 -0.323853 -0.005595 -0.009566 -0.007243 -0.004334 0.004176 -0.001505 -0.002491 0.007681 -0.003149 -0.002378 0.001506 0.003522 0.007996 -0.000301 0.004740 -0.005956 -0.553894 0.080147 -0.044619 -0.023324 -0.004066 -0.002120 0.033447 -0.012416 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-1.744 -0.051 1.795 -0.622 -0.018 0.64 -0.582 -0.017 0.599 1 C 13 -0.5917 0.7064 -0.3884 0.4531 0.6899 0.5646 -0.6667 -0.1581 0.7283 -0.0113 -0.0021 0.0134 -6.033 -1.127 7.16 -2.153 -0.402 2.555 -2.012 -0.376 2.388 2 H 1 -0.4981 0.7489 0.4371 -0.0031 -0.5056 0.8627 0.8671 0.4284 0.2542 -0.0097 -0.007 0.0166 -5.165 -3.714 8.879 -1.843 -1.325 3.168 -1.723 -1.239 2.962 3 H 1 0.033 -0.3938 0.9186 -0.0149 0.9188 0.3944 0.9993 0.0267 -0.0245 -0.5551 -0.5536 1.1087 -74.493 -74.284 148.777 -26.581 -26.506 53.087 -24.848 -24.778 49.627 4 C 13 -0.032 0.9961 0.0827 0.9989 0.0348 -0.0327 0.0355 -0.0816 0.996 -0.0757 -0.0056 0.0813 -40.393 -2.993 43.386 -14.413 -1.068 15.481 -13.474 -0.998 14.472 5 H 1 0.004 0.4403 0.8979 0.9997 0.0209 -0.0147 -0.0253 0.8976 -0.44 -0.0748 -0.0061 0.0809 -39.893 -3.248 43.142 -14.235 -1.159 15.394 -13.307 -1.083 14.39 6 H 1 0.0371 -0.5673 0.8227 0.9993 0.0258 -0.0272 -0.0058 0.8231 0.5679 -0.0729 -0.0078 0.0807 -38.897 -4.159 43.057 -13.88 -1.484 15.364 -12.975 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