Gaussian 16 25-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 30 30 (5D, 7F) def2SVP 144.1284 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;22;24;7;8;9;10;11;12;13;14;15;16;21;23;25;26;27;28;29;30/rA:30nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1799,-.09,-.3639;1.4267,-1.2069,.6684;2.964,-1.189,.6314;3.0324,-.2395,-.5527;3.0792,1.2468,-.2733;1.5737,1.347,.0253;.8663,-.3074,-1.391;.9613,-.9958,1.6445;1.0058,-2.1544,.3025;3.4213,-2.1704,.4423;3.4291,-.7739,1.5411;3.447,-.6175,-1.4949;3.7501,1.5423,.551;3.366,1.8232,-1.1644;1.0343,2.0946,-.5734;1.3421,1.5451,1.0838;-.8348,.0169,-.1303;-1.4198,1.1383,.38;-1.4939,-1.0584,-.6288;-2.8778,1.3034,.0244;-.9619,1.7585,1.1545;-2.9623,-1.2399,-.3175;-1.0231,-1.756,-1.3316;-3.5855,-.0209,.3877;-3.0062,1.5088,-1.0534;-3.3359,2.1423,.5691;-3.1448,-2.1547,.2732;-3.4683,-1.4136,-1.2851;-3.5139,-.1521,1.4798;-4.6595,.0359,.1483; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9619161.1.houk_pod_xgold.q/Gau-8650.inp" -scrdir="/work/9619161.1.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 G-TS-allene-fo_tight_redo_irc 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 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 -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 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 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. -10.29219 -10.29199 -10.29029 -10.29019 -10.28959 -10.28869 -10.28044 -0.95664 -0.92166 -0.84309 -0.82735 -0.81660 -0.78006 -0.70366 -0.69350 -0.67967 -0.67443 -0.59887 -0.59169 -0.57806 -0.55823 -0.53733 -0.53293 -0.51506 -0.49625 -0.48955 -0.48473 -0.47235 -0.46647 -0.44512 -0.43641 -0.42872 -0.42467 -0.41556 -0.39860 -0.38994 -0.37860 -0.33770 -0.32490 -0.23610 0.01065 0.12810 0.13956 0.14706 0.14799 0.16500 0.17192 0.17394 0.18973 0.19110 0.19692 0.20133 0.20267 0.21527 0.21850 0.22921 0.24526 0.25777 0.26982 0.27117 0.28009 0.28980 0.29452 0.29702 0.30637 0.31899 0.33816 0.36165 0.37682 0.41246 0.42120 0.44224 0.46414 0.47408 0.48774 0.50789 0.51529 0.53148 0.53951 0.56617 0.58058 0.58161 0.58536 0.59168 0.61172 0.64288 0.64987 0.65175 0.66529 0.67419 0.67972 0.68562 0.69679 0.70817 0.71532 0.72040 0.72421 0.73054 0.73898 0.75029 0.75384 0.75520 0.76100 0.76635 0.76979 0.77331 0.77516 0.78064 0.78422 0.79338 0.79750 0.80436 0.81113 0.81121 0.81383 0.82156 0.82682 0.83816 0.84157 0.85809 0.87157 0.88988 0.93958 0.94885 0.96073 0.97228 0.99665 1.04092 1.05377 1.07818 1.11748 1.14574 1.17043 1.18123 1.19796 1.24033 1.27675 1.29378 1.30508 1.33609 1.36920 1.39117 1.42980 1.43425 1.44661 1.46514 1.52545 1.53966 1.56837 1.59449 1.60054 1.63448 1.67746 1.69738 1.70123 1.73727 1.75366 1.76074 1.79484 1.79983 1.80492 1.81270 1.84057 1.84656 1.85314 1.85703 1.86576 1.87343 1.87864 1.88174 1.88771 1.90196 1.90864 1.91102 1.91666 1.92740 1.93337 1.94740 1.95693 1.95953 1.96849 1.98622 1.98833 2.00322 2.01165 2.02201 2.02893 2.03414 2.06294 2.07936 2.08747 2.09229 2.12362 2.13144 2.15002 2.16725 2.18938 2.19906 2.21156 2.22985 2.25217 2.27476 2.28573 2.30797 2.32359 2.33063 2.33719 2.34912 2.36370 2.38034 2.39551 2.41026 2.43163 2.44027 2.45933 2.48612 2.49337 2.52253 2.56556 2.57852 2.61230 2.62978 2.64739 2.65857 2.67904 2.68738 2.70951 2.75688 2.78985 2.80140 2.81965 2.83181 2.88572 2.90336 2.91421 2.92574 2.94507 2.95309 2.97320 2.98697 3.00235 3.01502 3.03934 3.04803 3.06770 3.07678 3.09649 3.13226 3.14338 3.17149 3.18816 3.28631 3.36525 -10.31385 -10.29782 -10.29520 -10.29404 -10.29317 -10.29264 -10.29138 -10.29085 -10.29071 -10.29009 -10.28635 -10.28366 -0.95119 -0.92400 -0.84173 -0.82440 -0.82436 -0.77752 -0.70338 -0.69119 -0.68320 -0.67361 -0.59487 -0.58917 -0.58104 -0.55448 -0.53518 -0.53381 -0.51419 -0.49514 -0.49049 -0.48637 -0.47306 -0.46898 -0.44181 -0.43688 -0.42816 -0.42576 -0.41705 -0.39888 -0.38767 -0.37637 -0.34396 -0.31374 -0.24216 0.01262 0.12745 0.13594 0.14400 0.14845 0.16914 0.17326 0.17425 0.19025 0.19238 0.20187 0.20280 0.20373 0.21571 0.21856 0.22898 0.24489 0.25720 0.26954 0.27031 0.28090 0.28971 0.29500 0.29715 0.30726 0.31877 0.33800 0.35921 0.37624 0.41531 0.42198 0.44092 0.46487 0.47407 0.48884 0.50651 0.51654 0.53133 0.54102 0.56729 0.58034 0.58194 0.58538 0.58961 0.60946 0.64244 0.65025 0.65466 0.66424 0.67417 0.67892 0.68567 0.69773 0.70702 0.71319 0.72303 0.72490 0.73027 0.73977 0.74786 0.75422 0.75620 0.76046 0.76602 0.77089 0.77237 0.77554 0.78034 0.78397 0.79288 0.79725 0.80337 0.80985 0.81137 0.81435 0.82103 0.82905 0.83926 0.84260 0.85677 0.87157 0.88962 0.93959 0.95137 0.96276 0.97269 0.99664 1.04005 1.05470 1.08035 1.11632 1.14772 1.17102 1.18108 1.19821 1.24305 1.27711 1.29451 1.31000 1.33598 1.36931 1.39175 1.42924 1.43489 1.44574 1.46598 1.52535 1.53876 1.56840 1.59372 1.60125 1.63363 1.67883 1.70085 1.70391 1.73937 1.75144 1.76201 1.79339 1.80053 1.80506 1.81339 1.83963 1.84647 1.85159 1.85518 1.86620 1.87342 1.87961 1.88058 1.88346 1.90270 1.90865 1.91187 1.91767 1.92741 1.93447 1.94674 1.95865 1.96312 1.97048 1.98686 1.98723 2.00525 2.01270 2.02114 2.02826 2.03369 2.06139 2.07889 2.08669 2.09378 2.12218 2.13084 2.15006 2.16842 2.18866 2.20010 2.21494 2.22988 2.24943 2.27544 2.28520 2.30390 2.32361 2.33185 2.33895 2.35018 2.36167 2.38042 2.39548 2.40976 2.43142 2.44005 2.45775 2.48665 2.49446 2.52852 2.56208 2.57658 2.61447 2.63098 2.64814 2.65804 2.67702 2.68876 2.70638 2.75570 2.79238 2.80180 2.82077 2.83349 2.88549 2.90021 2.91585 2.92639 2.94704 2.95336 2.97409 2.98843 3.00047 3.01584 3.04089 3.04743 3.06855 3.07635 3.09798 3.13343 3.14273 3.17251 3.19016 3.28876 3.36555 0.1755 -0.2793 -0.1836 0.3775 -73.2745 -74.5219 -74.3948 0.2764 -0.0675 1.6024 0.7892 -0.4582 -0.3310 0.2764 -0.0675 1.6024 -12.2909 -3.3998 -0.5560 -0.0155 -1.1827 -2.2022 2.3056 0.9319 -0.9546 -0.8596 -2844.2364 -643.9907 -238.0199 -0.4533 6.0895 -4.2684 4.7003 -2.2104 2.9457 -573.4778 -503.2116 -143.9954 5.6408 -6.2197 3.7805 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;22;24;7;8;9;10;11;12;13;14;15;16;21;23;25;26;27;28;29;30/rA:30nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5818,-.1343,-.4962;1.5366,-1.198,.615;3.0852,-1.1792,.6837;3.1407,-.2291,-.5377;3.2405,1.2724,-.2161;1.7067,1.326,-.0015;.9717,-.2908,-1.3948;.9912,-.9154,1.5286;1.132,-2.159,.2661;3.5599,-2.1574,.5212;3.5068,-.7496,1.6063;3.6894,-.6005,-1.4151;3.8767,1.5478,.6401;3.5617,1.8646,-1.0856;1.173,2.0658,-.6136;1.391,1.4647,1.0441;-1.1345,.0129,-.0965;-1.5828,1.115,.4679;-1.6637,-1.0491,-.6691;-3.0127,1.3353,.0002;-1.1927,1.5647,1.3853;-3.1019,-1.2858,-.2158;-1.2631,-1.5653,-1.5425;-3.7471,.0085,.3614;-3.0634,1.524,-1.0834;-3.4959,2.1832,.5084;-3.203,-2.1105,.5079;-3.6481,-1.6072,-1.1183;-3.7707,-.0579,1.4609;-4.7978,.0624,.0334; 0.000000 1.538862 0.000000 2.178087 1.550235 0.000000 1.562413 2.200197 1.548422 0.000000 2.192864 3.113912 2.616034 1.538717 0.000000 1.546872 2.603682 2.940293 2.182226 1.549659 0.000000 1.097367 2.276295 3.094561 2.333079 2.996726 2.257329 0.000000 2.249151 1.100938 2.273471 3.059686 3.590240 2.806566 2.989471 0.000000 2.209698 1.099643 2.224804 2.899334 4.056220 3.542200 2.504901 1.777824 0.000000 3.006759 2.241177 1.099365 2.239497 3.522584 3.980072 3.722080 3.025875 2.441277 0.000000 2.916251 2.250563 1.101548 2.236465 2.735031 3.183255 3.955210 2.522257 3.069572 1.778207 0.000000 2.346059 3.018794 2.259409 1.099465 2.268637 3.104949 2.735410 4.005697 3.434550 2.487972 3.030609 0.000000 3.063878 3.607711 2.839789 2.255217 1.101676 2.273700 3.995040 3.896524 4.627512 3.720543 2.519586 2.978920 0.000000 2.874603 4.046280 3.552723 2.204712 1.099986 2.215057 3.383721 4.601112 4.890841 4.331046 3.752797 2.490272 1.782617 0.000000 2.240861 3.506251 3.983620 3.023933 2.249922 1.098592 2.490845 3.675531 4.315640 4.981972 4.277958 3.752848 3.024938 2.443204 0.000000 2.228379 2.700915 3.160733 2.903894 2.246282 1.100968 3.034087 2.461562 3.715350 4.254035 3.113798 3.949110 2.519713 3.067180 1.776729 0.000000 2.749441 3.017834 4.453722 4.304748 4.554219 3.131362 2.492738 2.832158 3.160033 5.208534 5.002207 5.038366 5.292473 5.144039 3.131453 3.128327 0.000000 3.536224 3.886159 5.205785 5.012971 4.874116 3.329538 3.459975 3.445685 4.257954 6.095778 5.538626 5.855359 5.479352 5.425997 3.109365 3.049208 1.316853 0.000000 3.376382 3.451602 4.939601 4.875740 5.444800 4.176895 2.836724 3.449129 3.150031 5.470965 5.656965 5.423483 6.257329 5.997347 4.213363 4.311071 1.317525 2.445933 0.000000 4.849264 5.243268 6.631320 6.371935 6.257255 4.719420 4.523875 4.840725 5.427675 7.461178 7.030642 7.118204 6.922325 6.684446 4.293048 4.527567 2.299074 1.520500 2.820093 0.000000 3.758238 3.959143 5.130463 5.068965 4.722621 3.222841 3.982008 3.307647 4.530253 6.098162 5.243073 6.030384 5.123907 5.366528 3.137374 2.608024 2.146423 1.093625 3.357738 2.298618 0.000000 4.831264 4.713148 6.253058 6.339630 6.838876 5.476315 4.355915 4.464673 4.349745 6.758839 6.876173 6.930365 7.580410 7.421939 5.446665 5.416506 2.360452 2.922171 1.526368 2.631555 3.786062 0.000000 3.351919 3.553587 4.900251 4.710481 5.485755 4.421920 2.576854 3.864646 3.059353 5.279224 5.773318 5.047212 6.393108 5.937265 4.470084 4.786930 2.144295 3.365644 1.090722 3.722115 4.286418 2.284559 0.000000 5.399325 5.425640 6.942262 6.950355 7.124427 5.622408 5.043886 4.966582 5.339735 7.622897 7.398844 7.670003 7.782637 7.678388 5.421289 5.383896 2.652452 2.433065 2.553600 1.558943 3.161506 1.557191 3.503114 0.000000 4.967154 5.608390 6.945167 6.470134 6.368280 4.895302 4.435354 5.404886 5.743443 7.745657 7.454598 7.086905 7.150980 6.633876 4.296679 4.936748 2.641602 2.183155 2.958253 1.101062 3.097725 2.940963 3.604889 2.202653 0.000000 5.671296 6.063878 7.392443 7.138587 6.836254 5.297414 5.450034 5.547634 6.350743 8.284071 7.671039 7.942214 7.401162 7.242441 4.803300 4.968427 3.263848 2.191549 3.897623 1.100384 2.540954 3.565725 4.821106 2.194130 1.776443 0.000000 5.273315 4.827904 6.359292 6.699029 7.313502 6.014527 4.935581 4.479010 4.342032 6.763105 6.933968 7.313306 7.970152 8.006413 6.152150 5.845901 3.025446 3.609799 2.209421 3.488241 4.280030 1.101867 2.874847 2.192645 3.970057 4.303742 0.000000 5.468763 5.482045 6.983365 6.951563 7.520505 6.206787 4.811576 5.385831 5.006972 7.412494 7.703910 7.412168 8.346723 8.002187 6.081771 6.285236 3.160216 3.767179 2.109684 3.211388 4.728407 1.102748 2.422759 2.193144 3.185463 4.127569 1.759535 0.000000 5.699558 5.493901 6.990355 7.196673 7.330691 5.835735 5.540709 4.838921 5.466143 7.682995 7.311715 8.013708 7.857157 7.996565 5.766610 5.397692 3.062710 2.673685 3.155735 2.156247 3.047103 2.183228 4.192889 1.101717 3.078339 2.450607 2.333149 3.011235 0.000000 6.404481 6.484684 8.006599 7.964355 8.132630 6.626142 5.954057 6.058317 6.336463 8.661149 8.491071 8.635382 8.821595 8.624411 6.331015 6.425587 3.665906 3.410650 3.398670 2.192662 4.132912 2.180802 4.198393 1.101989 2.528101 2.533424 2.736776 2.331485 1.762678 0.000000 2.1358273 0.4463832 0.3977936 Grimme-D2 -0.0227399469 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= 269 269 269 269 269 MxSgAt= 30 MxSgA2= 30. 0 forward 144.1284 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;22;24;7;8;9;10;11;12;13;14;15;16;21;23;25;26;27;28;29;30/rA:30nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1799,-.09,-.3639;1.4267,-1.2069,.6684;2.964,-1.189,.6314;3.0324,-.2395,-.5527;3.0792,1.2468,-.2733;1.5737,1.347,.0253;.8663,-.3074,-1.391;.9613,-.9958,1.6445;1.0058,-2.1544,.3025;3.4213,-2.1704,.4423;3.4291,-.7739,1.5411;3.447,-.6175,-1.4949;3.7501,1.5423,.551;3.366,1.8232,-1.1644;1.0343,2.0946,-.5734;1.3421,1.5451,1.0838;-.8348,.0169,-.1303;-1.4198,1.1383,.38;-1.4939,-1.0584,-.6288;-2.8778,1.3034,.0244;-.9619,1.7585,1.1545;-2.9623,-1.2399,-.3175;-1.0231,-1.756,-1.3316;-3.5855,-.0209,.3877;-3.0062,1.5088,-1.0534;-3.3359,2.1423,.5691;-3.1448,-2.1547,.2732;-3.4683,-1.4136,-1.2851;-3.5139,-.1521,1.4798;-4.6595,.0359,.1483; 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;22;24;7;8;9;10;11;12;13;14;15;16;21;23;25;26;27;28;29;30/rA:30nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1799,-.09,-.3639;1.4267,-1.207,.6684;2.9639,-1.189,.6314;3.0324,-.2395,-.5527;3.0792,1.2468,-.2734;1.5737,1.347,.0253;.8663,-.3074,-1.391;.9613,-.9958,1.6445;1.0058,-2.1544,.3025;3.4213,-2.1704,.4423;3.4291,-.7739,1.5411;3.447,-.6175,-1.4949;3.7501,1.5423,.551;3.366,1.8231,-1.1645;1.0343,2.0946,-.5734;1.3421,1.5451,1.0838;-.8348,.0169,-.1303;-1.4198,1.1383,.38;-1.4939,-1.0584,-.6288;-2.8778,1.3034,.0244;-.9619,1.7585,1.1545;-2.9623,-1.2399,-.3175;-1.0231,-1.756,-1.3316;-3.5855,-.0209,.3877;-3.0062,1.5088,-1.0534;-3.3359,2.1423,.5691;-3.1448,-2.1547,.2732;-3.4683,-1.4136,-1.2851;-3.5139,-.1521,1.4798;-4.6595,.0359,.1483; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0227355237 1 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;22;24;7;8;9;10;11;12;13;14;15;16;21;23;25;26;27;28;29;30/rA:30nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1485,-.087,-.3515;1.4243,-1.2065,.6723;2.961,-1.1887,.6352;3.0439,-.2404,-.5463;3.0757,1.2448,-.2689;1.5706,1.3452,.0299;.8922,-.3126,-1.3942;.9619,-.9951,1.6496;1.0035,-2.1546,.3083;3.4178,-2.1704,.4472;3.4242,-.7734,1.546;3.4451,-.6191,-1.4929;3.7445,1.5411,.5571;3.3629,1.8222,-1.1591;1.0331,2.0948,-.568;1.3409,1.5439,1.0888;-.8239,.0159,-.1265;-1.4241,1.1382,.3856;-1.4982,-1.0584,-.6234;-2.881,1.3021,.0317;-.9601,1.769,1.1481;-2.9654,-1.2392,-.3139;-1.0237,-1.7647,-1.3152;-3.5889,-.0213,.3932;-3.0069,1.5079,-1.0468;-3.3401,2.1414,.5751;-3.1446,-2.1544,.2779;-3.4758,-1.4147,-1.2789;-3.517,-.1529,1.4852;-4.6631,.0353,.1544; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0227312290 2 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;22;24;7;8;9;10;11;12;13;14;15;16;21;23;25;26;27;28;29;30/rA:30nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.12,-.0837,-.3446;1.4247,-1.2056,.6707;2.9611,-1.1879,.6334;3.059,-.2411,-.5454;3.0752,1.243,-.2699;1.5702,1.3435,.0292;.922,-.3168,-1.3997;.9655,-.9941,1.6492;1.0041,-2.1546,.3087;3.4171,-2.1702,.4465;3.4219,-.7727,1.5454;3.446,-.6204,-1.4963;3.7414,1.5401,.5579;3.3627,1.8216,-1.1591;1.0349,2.0952,-.5681;1.3429,1.5431,1.0883;-.8108,.0153,-.1282;-1.4251,1.1382,.3856;-1.4992,-1.058,-.6234;-2.8811,1.3012,.0334;-.9558,1.7789,1.1368;-2.9655,-1.2384,-.3155;-1.0217,-1.7722,-1.3051;-3.5894,-.0213,.3932;-3.0048,1.5073,-1.0457;-3.341,2.1407,.5756;-3.1416,-2.1538,.2771;-3.4796,-1.4154,-1.2784;-3.5171,-.1535,1.4852;-4.6636,.035,.1549; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0227263772 3 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;22;24;7;8;9;10;11;12;13;14;15;16;21;23;25;26;27;28;29;30/rA:30nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0914,-.0804,-.3376;1.4248,-1.2045,.6689;2.9612,-1.1869,.6313;3.0747,-.2418,-.5447;3.0747,1.2408,-.271;1.5696,1.3416,.0285;.9509,-.3199,-1.4009;.9692,-.9934,1.6491;1.0048,-2.1546,.3092;3.416,-2.17,.4459;3.4194,-.772,1.5449;3.4474,-.6218,-1.4998;3.7379,1.5394,.5588;3.3623,1.8211,-1.1591;1.037,2.0957,-.5681;1.345,1.5427,1.0879;-.7982,.0148,-.13;-1.4257,1.138,.3856;-1.4998,-1.0575,-.6234;-2.8812,1.3002,.0349;-.9518,1.7883,1.1255;-2.9656,-1.2374,-.3171;-1.0202,-1.7793,-1.2954;-3.5898,-.0214,.3932;-3.0028,1.5066,-1.0446;-3.3415,2.1401,.5762;-3.1387,-2.1532,.2763;-3.4829,-1.416,-1.2779;-3.5172,-.1541,1.4851;-4.664,.0348,.1555; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0227204072 4 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;22;24;7;8;9;10;11;12;13;14;15;16;21;23;25;26;27;28;29;30/rA:30nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0628,-.0772,-.3306;1.4247,-1.2031,.6672;2.9612,-1.1858,.629;3.0909,-.2425,-.544;3.074,1.2384,-.2722;1.5687,1.3396,.0279;.9775,-.3222,-1.3988;.9731,-.9933,1.6494;1.0054,-2.1547,.3098;3.4144,-2.17,.4455;3.4167,-.7715,1.5445;3.4493,-.6232,-1.5033;3.7339,1.539,.5597;3.3617,1.8206,-1.1591;1.0391,2.0966,-.5681;1.3473,1.5429,1.0876;-.7861,.0143,-.1318;-1.4258,1.1375,.3854;-1.5001,-1.0568,-.6234;-2.8813,1.2992,.0365;-.9481,1.7978,1.1139;-2.9656,-1.2365,-.3186;-1.0188,-1.7863,-1.2858;-3.5902,-.0215,.3933;-3.0009,1.506,-1.0434;-3.3417,2.1394,.577;-3.1357,-2.1525,.2754;-3.4857,-1.4164,-1.2776;-3.5173,-.1548,1.4851;-4.6645,.0346,.1559; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0227136764 5 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;22;24;7;8;9;10;11;12;13;14;15;16;21;23;25;26;27;28;29;30/rA:30nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0344,-.074,-.3234;1.4241,-1.2015,.6654;2.961,-1.1844,.6265;3.1077,-.2432,-.5433;3.0731,1.2357,-.2735;1.5673,1.3375,.0274;1.0011,-.3236,-1.3939;.9772,-.994,1.6504;1.006,-2.1547,.3106;3.4123,-2.17,.4452;3.4137,-.7712,1.544;3.4518,-.6247,-1.5068;3.7294,1.5389,.5607;3.3609,1.8201,-1.159;1.0415,2.0978,-.5678;1.3499,1.5439,1.0874;-.7743,.0139,-.1337;-1.4255,1.1368,.3851;-1.4999,-1.0559,-.6233;-2.8812,1.298,.038;-.9443,1.8074,1.1017;-2.9656,-1.2353,-.32;-1.0176,-1.7933,-1.276;-3.5907,-.0217,.3934;-2.999,1.5053,-1.0421;-3.3414,2.1386,.5779;-3.1327,-2.1517,.2744;-3.4881,-1.4168,-1.2774;-3.5175,-.1557,1.485;-4.665,.0346,.1564; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0227067442 6 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;22;24;7;8;9;10;11;12;13;14;15;16;21;23;25;26;27;28;29;30/rA:30nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0062,-.0708,-.3161;1.4233,-1.1997,.6636;2.9607,-1.183,.6238;3.125,-.244,-.5427;3.072,1.2328,-.2749;1.5656,1.3352,.027;1.0211,-.3244,-1.3866;.9815,-.9955,1.6518;1.0066,-2.1547,.3114;3.4096,-2.1702,.4451;3.4104,-.7709,1.5435;3.4548,-.6262,-1.5104;3.7243,1.539,.5616;3.3597,1.8195,-1.1588;1.0439,2.0992,-.5674;1.3528,1.5456,1.0873;-.7631,.0136,-.1357;-1.4248,1.1359,.3846;-1.4993,-1.0549,-.6232;-2.881,1.2967,.0396;-.9405,1.8172,1.0889;-2.9654,-1.2341,-.3215;-1.0165,-1.8003,-1.2662;-3.5912,-.0219,.3935;-2.9974,1.5046,-1.0408;-3.3407,2.1378,.5791;-3.1295,-2.1509,.2733;-3.4899,-1.4169,-1.2775;-3.5177,-.1568,1.485;-4.6655,.0346,.1568; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0227002994 7 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;22;24;7;8;9;10;11;12;13;14;15;16;21;23;25;26;27;28;29;30/rA:30nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9784,-.0675,-.3086;1.422,-1.1977,.6619;2.9602,-1.1813,.6208;3.1429,-.2448,-.542;3.0707,1.2295,-.2764;1.5635,1.3328,.0267;1.0374,-.3245,-1.3774;.9863,-.9978,1.6538;1.0072,-2.1546,.3122;3.4064,-2.1704,.4452;3.4069,-.7708,1.5429;3.458,-.6278,-1.5141;3.7186,1.5394,.5624;3.3582,1.819,-1.1586;1.0465,2.1008,-.5669;1.3559,1.548,1.0873;-.7523,.0134,-.1377;-1.4235,1.1348,.3839;-1.4983,-1.0538,-.623;-2.8807,1.2952,.0412;-.9365,1.8272,1.0753;-2.9652,-1.2327,-.323;-1.0155,-1.8075,-1.2562;-3.5918,-.0222,.3936;-2.9958,1.5039,-1.0392;-3.3396,2.1368,.5805;-3.1263,-2.15,.272;-3.4912,-1.4168,-1.2778;-3.518,-.1581,1.4849;-4.666,.0346,.1572; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0226950328 8 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;22;24;7;8;9;10;11;12;13;14;15;16;21;23;25;26;27;28;29;30/rA:30nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9511,-.0642,-.3009;1.4202,-1.1954,.6603;2.9595,-1.1795,.6175;3.1615,-.2456,-.5413;3.0691,1.2259,-.2781;1.5608,1.3302,.0266;1.0494,-.3241,-1.3667;.9914,-1.0009,1.6564;1.0077,-2.1543,.313;3.4024,-2.1707,.4454;3.4031,-.7707,1.542;3.4616,-.6294,-1.5177;3.7123,1.54,.5631;3.3562,1.8183,-1.1585;1.0492,2.1026,-.5663;1.3593,1.5511,1.0873;-.7422,.0135,-.1397;-1.4218,1.1334,.3829;-1.497,-1.0526,-.6227;-2.8801,1.2935,.0429;-.9323,1.8375,1.0606;-2.9647,-1.2311,-.3245;-1.0143,-1.8147,-1.2459;-3.5924,-.0225,.3938;-2.9944,1.5031,-1.0376;-3.338,2.1357,.5823;-3.1229,-2.149,.2705;-3.492,-1.4165,-1.2783;-3.5184,-.1596,1.4849;-4.6665,.0348,.1575; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0226915767 9 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;22;24;7;8;9;10;11;12;13;14;15;16;21;23;25;26;27;28;29;30/rA:30nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9247,-.061,-.293;1.418,-1.1928,.6587;2.9586,-1.1775,.6138;3.1809,-.2465,-.5406;3.0671,1.2219,-.2799;1.5575,1.3274,.0266;1.0571,-.3232,-1.3549;.9969,-1.0047,1.6596;1.008,-2.1538,.3135;3.3977,-2.1711,.4456;3.3989,-.7706,1.541;3.4654,-.631,-1.5213;3.7052,1.5408,.5637;3.3536,1.8174,-1.1584;1.0519,2.1044,-.5656;1.3629,1.5548,1.0874;-.733,.0137,-.1417;-1.4196,1.1319,.3816;-1.4952,-1.0513,-.6224;-2.8793,1.2916,.0448;-.9275,1.8481,1.0447;-2.9641,-1.2293,-.326;-1.013,-1.822,-1.2353;-3.593,-.0229,.394;-2.9932,1.5023,-1.0356;-3.3357,2.1345,.5844;-3.1194,-2.1479,.2687;-3.4922,-1.4159,-1.2792;-3.5189,-.1615,1.4849;-4.6671,.035,.1578; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0226904602 10 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;22;24;7;8;9;10;11;12;13;14;15;16;21;23;25;26;27;28;29;30/rA:30nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8996,-.0576,-.2847;1.4151,-1.1898,.6572;2.9574,-1.1753,.6098;3.2014,-.2474,-.5398;3.0647,1.2176,-.2818;1.5536,1.3245,.0269;1.0604,-.322,-1.3425;1.0027,-1.0091,1.6632;1.0081,-2.1529,.3138;3.392,-2.1717,.446;3.3943,-.7706,1.5397;3.4695,-.6326,-1.5249;3.6973,1.5419,.564;3.3502,1.8164,-1.1585;1.0544,2.1061,-.565;1.3666,1.5591,1.0876;-.7252,.0141,-.1436;-1.4169,1.1303,.3799;-1.4931,-1.0501,-.6221;-2.8782,1.2895,.0469;-.9221,1.8591,1.027;-2.9632,-1.2273,-.3277;-1.0112,-1.8293,-1.2242;-3.5936,-.0234,.3942;-2.9921,1.5015,-1.0334;-3.3328,2.133,.587;-3.1159,-2.1467,.2664;-3.4917,-1.4147,-1.2804;-3.5195,-.1638,1.4849;-4.6676,.0352,.1579; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0226918803 11 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;22;24;7;8;9;10;11;12;13;14;15;16;21;23;25;26;27;28;29;30/rA:30nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8762,-.0543,-.2762;1.4117,-1.1866,.6558;2.9558,-1.173,.6054;3.2232,-.2484,-.539;3.0617,1.2129,-.284;1.5491,1.3213,.0274;1.0596,-.3204,-1.33;1.0088,-1.0141,1.6673;1.0077,-2.1514,.3137;3.3853,-2.1725,.4464;3.3892,-.7707,1.5381;3.4742,-.6343,-1.5285;3.6884,1.5433,.5641;3.3459,1.8152,-1.1588;1.0566,2.1074,-.5644;1.3703,1.5637,1.0879;-.7191,.0149,-.1451;-1.4139,1.1287,.3778;-1.4908,-1.0489,-.6216;-2.8768,1.2872,.0492;-.9157,1.8706,1.0072;-2.9619,-1.225,-.3295;-1.0089,-1.8368,-1.2124;-3.5942,-.024,.3946;-2.9913,1.5008,-1.0308;-3.3291,2.1313,.5902;-3.1123,-2.1455,.2636;-3.4906,-1.413,-1.2821;-3.5204,-.1666,1.4849;-4.668,.0356,.1579; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0226956569 12 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;22;24;7;8;9;10;11;12;13;14;15;16;21;23;25;26;27;28;29;30/rA:30nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8553,-.0509,-.2675;1.4076,-1.183,.6546;2.9538,-1.1706,.6005;3.2465,-.2495,-.538;3.0581,1.2078,-.2865;1.5438,1.318,.0282;1.0553,-.3187,-1.318;1.0148,-1.0193,1.6716;1.0065,-2.1493,.3132;3.3774,-2.1735,.4469;3.3836,-.771,1.5362;3.4796,-.6359,-1.532;3.6787,1.5451,.5636;3.3403,1.8136,-1.1594;1.0582,2.1082,-.5639;1.3736,1.5685,1.0883;-.7153,.0161,-.1462;-1.4107,1.1274,.3753;-1.4884,-1.0479,-.6211;-2.875,1.2846,.052;-.908,1.8828,.9847;-2.9603,-1.2226,-.3316;-1.0057,-1.8441,-1.1999;-3.5946,-.0247,.395;-2.9908,1.5002,-1.0276;-3.3248,2.1292,.5943;-3.1088,-2.1444,.2599;-3.4887,-1.4106,-1.2844;-3.5214,-.1701,1.485;-4.6682,.036,.1576; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0227010641 13 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;22;24;7;8;9;10;11;12;13;14;15;16;21;23;25;26;27;28;29;30/rA:30nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8376,-.0476,-.2587;1.403,-1.179,.6535;2.9514,-1.1683,.5952;3.271,-.2506,-.5368;3.0539,1.2024,-.2893;1.5379,1.3144,.0292;1.0482,-.3168,-1.3069;1.0206,-1.0242,1.6759;1.0043,-2.1464,.3121;3.3684,-2.1749,.4473;3.3775,-.7717,1.534;3.4863,-.6374,-1.535;3.6682,1.5477,.5623;3.3332,1.8117,-1.1607;1.0589,2.1081,-.5636;1.3762,1.573,1.0888;-.714,.0175,-.1466;-1.4075,1.1266,.3721;-1.486,-1.0474,-.6205;-2.8729,1.282,.0553;-.8993,1.8957,.9593;-2.9584,-1.2201,-.3341;-1.0014,-1.8513,-1.1866;-3.5948,-.0257,.3955;-2.9908,1.4999,-1.0238;-3.3199,2.1269,.5994;-3.1057,-2.1436,.2551;-3.4861,-1.4071,-1.2875;-3.5226,-.1744,1.4852;-4.668,.0364,.1569; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0227068012 14 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;22;24;7;8;9;10;11;12;13;14;15;16;21;23;25;26;27;28;29;30/rA:30nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.823,-.0444,-.2501;1.3981,-1.1748,.6524;2.9486,-1.1663,.5898;3.2966,-.2517,-.5351;3.049,1.1968,-.2924;1.5318,1.3106,.0304;1.0397,-.3147,-1.2973;1.0257,-1.0282,1.6797;1.001,-2.1426,.3106;3.3584,-2.1767,.4476;3.3711,-.7731,1.5317;3.4949,-.6387,-1.5372;3.6574,1.5512,.5598;3.3245,1.8093,-1.1629;1.0584,2.1068,-.5635;1.3781,1.5768,1.0894;-.7149,.0192,-.1462;-1.4047,1.1269,.3683;-1.484,-1.0475,-.6196;-2.8708,1.2795,.0592;-.8901,1.9093,.9315;-2.9563,-1.2177,-.337;-.9962,-1.858,-1.173;-3.5946,-.027,.3961;-2.9916,1.5004,-1.019;-3.315,2.1242,.6058;-3.1036,-2.1432,.2488;-3.4829,-1.4024,-1.2915;-3.5238,-.1795,1.4853;-4.6672,.0369,.1559; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0227112285 15 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;22;24;7;8;9;10;11;12;13;14;15;16;21;23;25;26;27;28;29;30/rA:30nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8115,-.0416,-.2422;1.3932,-1.1703,.6513;2.9457,-1.1648,.5843;3.3225,-.2527,-.5329;3.0437,1.1913,-.2959;1.5257,1.3066,.0318;1.029,-.3122,-1.2892;1.0301,-1.0306,1.6829;.9964,-2.1381,.3092;3.3479,-2.1789,.4474;3.3647,-.7757,1.5296;3.5067,-.6397,-1.5378;3.647,1.5563,.5556;3.314,1.806,-1.1665;1.0566,2.1042,-.5636;1.379,1.5795,1.0901;-.7173,.0209,-.1449;-1.4025,1.1286,.3638;-1.4823,-1.0482,-.6182;-2.8689,1.2773,.064;-.8808,1.924,.9012;-2.9543,-1.2155,-.3407;-.9902,-1.8643,-1.159;-3.5938,-.0286,.3969;-2.9939,1.5021,-1.0132;-3.3106,2.1211,.6139;-3.1032,-2.1437,.2406;-3.4793,-1.3962,-1.2969;-3.5247,-.1858,1.4855;-4.6658,.0372,.1548; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0227109663 16 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;22;24;7;8;9;10;11;12;13;14;15;16;21;23;25;26;27;28;29;30/rA:30nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8022,-.0392,-.2355;1.3886,-1.1658,.6501;2.9428,-1.1641,.579;3.3481,-.2535,-.5296;3.0382,1.1863,-.2998;1.5199,1.3025,.0332;1.024,-.3106,-1.2844;1.0341,-1.0309,1.6852;.9911,-2.1335,.3085;3.3372,-2.1818,.4462;3.3583,-.7802,1.5281;3.5232,-.6403,-1.5364;3.6371,1.5635,.5495;3.3018,1.8016,-1.172;1.0543,2.1013,-.5632;1.3795,1.5806,1.091;-.7208,.0225,-.1427;-1.4008,1.132,.3584;-1.4809,-1.0496,-.6159;-2.8678,1.276,.0697;-.8725,1.9404,.8688;-2.9527,-1.2138,-.3453;-.9838,-1.8706,-1.1443;-3.5923,-.0307,.3977;-2.9985,1.5058,-1.0059;-3.3076,2.1175,.6246;-3.1053,-2.1452,.2298;-3.4755,-1.3879,-1.3041;-3.5246,-.1935,1.4857;-4.6639,.037,.1544; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0227086952 17 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;22;24;7;8;9;10;11;12;13;14;15;16;21;23;25;26;27;28;29;30/rA:30nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7935,-.0376,-.2309;1.3853,-1.1617,.6493;2.9407,-1.1645,.575;3.3715,-.2542,-.5252;3.0334,1.1821,-.3045;1.5156,1.2985,.0344;.9917,-.3049,-1.2766;1.0354,-1.0285,1.6862;.9854,-2.1288,.3087;3.3278,-2.1852,.4439;3.3546,-.7875,1.5278;3.5497,-.6404,-1.5303;3.6315,1.5741,.5391;3.2881,1.7949,-1.1812;1.0505,2.0969,-.5628;1.3782,1.5797,1.0919;-.7224,.0238,-.14;-1.4002,1.1373,.3518;-1.4799,-1.0519,-.6122;-2.868,1.2755,.076;-.8679,1.9519,.8423;-2.9516,-1.2126,-.3511;-.9778,-1.8722,-1.1347;-3.5899,-.0334,.3986;-3.0076,1.5128,-.9973;-3.3062,2.1132,.6382;-3.1124,-2.1482,.2153;-3.4696,-1.3763,-1.3144;-3.5222,-.2024,1.4857;-4.6612,.0358,.1552; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0226848381 18 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;22;24;7;8;9;10;11;12;13;14;15;16;21;23;25;26;27;28;29;30/rA:30nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7945,-.0369,-.2283;1.3823,-1.1595,.6473;2.9392,-1.1657,.5715;3.384,-.2536,-.5205;3.0298,1.1795,-.308;1.5121,1.2957,.0355;1.0381,-.3121,-1.2867;1.0433,-1.0256,1.6876;.9808,-2.1273,.3116;3.3172,-2.1893,.4389;3.3469,-.7961,1.5292;3.5774,-.6402,-1.5248;3.6209,1.5867,.5322;3.2751,1.7876,-1.1906;1.0515,2.0986,-.5594;1.3827,1.577,1.0937;-.7303,.0255,-.1367;-1.3999,1.1407,.3471;-1.4787,-1.0532,-.6088;-2.8695,1.2757,.0818;-.8552,1.9883,.7917;-2.9519,-1.2115,-.3562;-.9702,-1.8885,-1.1084;-3.5885,-.0361,.3996;-3.0165,1.5221,-.9874;-3.3059,2.1066,.6561;-3.1175,-2.1524,.198;-3.4671,-1.3625,-1.3245;-3.5182,-.2134,1.4853;-4.6604,.0338,.1595; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0226752859 19 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;22;24;7;8;9;10;11;12;13;14;15;16;21;23;25;26;27;28;29;30/rA:30nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7873,-.0364,-.2282;1.3812,-1.1572,.6474;2.9378,-1.168,.5697;3.3983,-.2537,-.5151;3.0265,1.1781,-.3127;1.511,1.2931,.0366;1.0019,-.3059,-1.2781;1.0426,-1.0201,1.6873;.9762,-2.1248,.3146;3.3126,-2.1923,.433;3.3467,-.8071,1.5311;3.6158,-.6383,-1.5129;3.6209,1.6003,.5191;3.2642,1.7793,-1.2024;1.0481,2.0965,-.5555;1.3823,1.5717,1.0959;-.7262,.0262,-.1362;-1.3999,1.1489,.3376;-1.4784,-1.0568,-.602;-2.8724,1.2763,.0892;-.8612,1.9826,.7765;-2.9526,-1.2101,-.3635;-.9656,-1.8912,-1.0946;-3.5863,-.0395,.4012;-3.0314,1.5345,-.977;-3.3071,2.1008,.6742;-3.1301,-2.1567,.1791;-3.4611,-1.3464,-1.3373;-3.5111,-.2228,1.4856;-4.6592,.0307,.166; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0226384723 20 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;22;24;7;8;9;10;11;12;13;14;15;16;21;23;25;26;27;28;29;30/rA:30nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7865,-.036,-.2284;1.38,-1.1553,.6467;2.9375,-1.1709,.5685;3.409,-.253,-.508;3.0244,1.1771,-.3183;1.5105,1.2905,.0374;.9899,-.3034,-1.2775;1.0409,-1.0151,1.686;.9749,-2.1239,.3175;3.31,-2.1953,.4264;3.348,-.8189,1.5327;3.6654,-.6373,-1.4994;3.6232,1.6128,.5032;3.2556,1.7697,-1.2156;1.0477,2.0968,-.5509;1.3836,1.5656,1.098;-.7325,.0278,-.1341;-1.4015,1.1525,.331;-1.4768,-1.0609,-.5946;-2.8759,1.2773,.0966;-.8486,2.0181,.7322;-2.9535,-1.2085,-.3717;-.9652,-1.8867,-1.0895;-3.5837,-.0431,.4029;-3.0466,1.5456,-.9652;-3.3079,2.0955,.692;-3.1455,-2.1592,.158;-3.454,-1.3279,-1.3519;-3.5012,-.2327,1.4857;-4.6583,.0262,.1748; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0226161629 21 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;22;24;7;8;9;10;11;12;13;14;15;16;21;23;25;26;27;28;29;30/rA:30nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7812,-.0354,-.2286;1.3788,-1.154,.646;2.9364,-1.1734,.5678;3.4177,-.2526,-.5023;3.0219,1.1764,-.3236;1.5099,1.2885,.0376;1.0092,-.3074,-1.285;1.0419,-1.0102,1.6864;.9714,-2.1228,.3207;3.3039,-2.1994,.4201;3.3465,-.8313,1.5366;3.7204,-.6349,-1.4805;3.6223,1.6299,.489;3.2432,1.7591,-1.2304;1.047,2.0982,-.5458;1.3869,1.5596,1.1001;-.7327,.0287,-.1332;-1.4006,1.1605,.3213;-1.4762,-1.0626,-.5883;-2.8791,1.278,.1031;-.8644,1.9989,.7288;-2.9547,-1.2063,-.3785;-.9548,-1.9044,-1.067;-3.5816,-.0467,.4056;-3.0627,1.5568,-.9537;-3.3077,2.0888,.7122;-3.1586,-2.164,.1342;-3.4465,-1.3062,-1.3663;-3.491,-.2449,1.4867;-4.6578,.0219,.1855; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0225754956 22 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;22;24;7;8;9;10;11;12;13;14;15;16;21;23;25;26;27;28;29;30/rA:30nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7856,-.0358,-.2312;1.3776,-1.1529,.6459;2.9354,-1.176,.567;3.4223,-.2515,-.496;3.0203,1.176,-.3294;1.5104,1.2875,.0382;.9926,-.3041,-1.2787;1.0429,-1.0051,1.6861;.9689,-2.1227,.3248;3.3014,-2.201,.4138;3.3437,-.8415,1.5395;3.7812,-.6312,-1.4591;3.6211,1.6423,.475;3.236,1.7495,-1.2431;1.0479,2.1014,-.5398;1.3923,1.5536,1.1025;-.7326,.0301,-.1337;-1.4053,1.1602,.3171;-1.4763,-1.0666,-.5814;-2.8829,1.2788,.1093;-.8518,2.0328,.6948;-2.9563,-1.2031,-.3864;-.9548,-1.9098,-1.0504;-3.5801,-.0491,.4077;-3.0755,1.5669,-.9434;-3.3086,2.0834,.7279;-3.1697,-2.1656,.1122;-3.4434,-1.2862,-1.3776;-3.4804,-.2531,1.4867;-4.6585,.0179,.1973; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0225509910 23 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;22;24;7;8;9;10;11;12;13;14;15;16;21;23;25;26;27;28;29;30/rA:30nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7779,-.0346,-.2304;1.3771,-1.1519,.6456;2.9342,-1.1789,.567;3.4307,-.2511,-.4894;3.0182,1.1759,-.3359;1.5114,1.2858,.0385;1.0004,-.3049,-1.2855;1.0407,-1.0019,1.6848;.9661,-2.1211,.3262;3.2976,-2.2044,.4089;3.344,-.8523,1.5419;3.8391,-.6259,-1.4336;3.6234,1.6559,.4582;3.2262,1.7402,-1.2575;1.0458,2.1011,-.5344;1.3955,1.5481,1.1039;-.7357,.0307,-.134;-1.4023,1.1676,.3069;-1.4741,-1.0708,-.5739;-2.8865,1.2784,.1161;-.8556,2.0279,.6863;-2.9575,-1.2007,-.3935;-.9589,-1.8973,-1.0555;-3.5781,-.0532,.4114;-3.0909,1.5743,-.9325;-3.3071,2.0785,.7442;-3.1856,-2.1675,.0904;-3.4349,-1.2651,-1.3914;-3.4712,-.2635,1.4885;-4.6576,.0131,.207; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0225137135 24 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;22;24;7;8;9;10;11;12;13;14;15;16;21;23;25;26;27;28;29;30/rA:30nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7851,-.035,-.2328;1.3755,-1.1511,.6451;2.9329,-1.1811,.5663;3.4345,-.25,-.4835;3.0165,1.1752,-.3419;1.5117,1.2847,.0393;.9941,-.3033,-1.2791;1.0424,-1.0006,1.6857;.9654,-2.1215,.3282;3.2939,-2.2065,.4035;3.3413,-.8626,1.5449;3.903,-.6193,-1.4043;3.6225,1.6688,.4428;3.2177,1.7298,-1.271;1.0478,2.1048,-.5289;1.4022,1.5441,1.1064;-.7368,.0322,-.1344;-1.4068,1.1697,.301;-1.4766,-1.0713,-.5698;-2.8895,1.279,.1224;-.8563,2.0369,.6679;-2.9593,-1.197,-.4009;-.9443,-1.9331,-1.019;-3.5767,-.0563,.4146;-3.1029,1.5801,-.9221;-3.3074,2.0735,.7591;-3.1937,-2.1686,.0684;-3.4321,-1.2454,-1.4014;-3.4612,-.2743,1.4895;-4.658,.0091,.2192; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0224919873 25 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;22;24;7;8;9;10;11;12;13;14;15;16;21;23;25;26;27;28;29;30/rA:30nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7763,-.034,-.2328;1.3747,-1.1505,.6446;2.9314,-1.1834,.5662;3.4407,-.2492,-.4768;3.0146,1.1748,-.3486;1.513,1.2839,.0394;1.0016,-.3045,-1.2864;1.0406,-.9972,1.684;.9618,-2.1203,.3294;3.2902,-2.2088,.3975;3.3399,-.874,1.5486;3.9581,-.611,-1.371;3.6245,1.6846,.4251;3.2073,1.7185,-1.2865;1.0464,2.106,-.5231;1.4067,1.5379,1.1079;-.7339,.0326,-.1357;-1.4068,1.1718,.2941;-1.4734,-1.0766,-.5617;-2.8928,1.2787,.1284;-.8553,2.0475,.6493;-2.9606,-1.1936,-.4078;-.9538,-1.9148,-1.0226;-3.575,-.0588,.4178;-3.1176,1.5891,-.9123;-3.3057,2.0687,.7747;-3.2081,-2.1702,.0457;-3.4254,-1.2225,-1.4136;-3.4513,-.2831,1.4905;-4.6577,.0055,.23; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0227434620 1 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;22;24;7;8;9;10;11;12;13;14;15;16;21;23;25;26;27;28;29;30/rA:30nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2053,-.0936,-.3653;1.4231,-1.2079,.6754;2.9609,-1.1899,.6386;3.0149,-.2392,-.5482;3.0766,1.2482,-.2669;1.5708,1.3482,.0316;.8345,-.3027,-1.3768;.9548,-.9971,1.6504;1.0021,-2.1547,.3077;3.4188,-2.1709,.4484;3.4281,-.7749,1.5471;3.443,-.6164,-1.486;3.7497,1.5429,.5558;3.3631,1.8235,-1.1589;1.0295,2.0938,-.5679;1.3373,1.5458,1.0899;-.8517,.0173,-.1231;-1.4215,1.1378,.3854;-1.4956,-1.059,-.6232;-2.8806,1.3041,.0281;-.9698,1.7475,1.1719;-2.9652,-1.2411,-.3101;-1.0286,-1.7478,-1.337;-3.588,-.0211,.3931;-3.0115,1.5092,-1.0491;-3.3378,2.1428,.574;-3.1511,-2.1555,.2795;-3.4669,-1.4131,-1.2802;-3.5169,-.1518,1.4853;-4.6619,.036,.1531; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0227479997 2 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;22;24;7;8;9;10;11;12;13;14;15;16;21;23;25;26;27;28;29;30/rA:30nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2334,-.0969,-.3721;1.4224,-1.2085,.6768;2.9608,-1.1905,.6402;3.0011,-.2386,-.5492;3.0772,1.2498,-.266;1.5708,1.3496,.0325;.8085,-.2971,-1.3656;.9512,-.9975,1.6506;1.0014,-2.1547,.3074;3.4192,-2.1711,.4489;3.4298,-.7754,1.5477;3.4414,-.6152,-1.4827;3.7522,1.5435,.5553;3.3633,1.8242,-1.1587;1.0278,2.0931,-.568;1.3355,1.5465,1.0904;-.8665,.0179,-.1214;-1.4201,1.1375,.3854;-1.494,-1.0592,-.6231;-2.8804,1.3052,.026;-.9754,1.7351,1.1852;-2.965,-1.2422,-.3079;-1.0316,-1.7378,-1.3495;-3.5874,-.0211,.3931;-3.014,1.51,-1.0504;-3.3365,2.1436,.5734;-3.1549,-2.1562,.2806;-3.4618,-1.4121,-1.2809;-3.5168,-.1511,1.4853;-4.6613,.0364,.1524; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0227547815 3 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;22;24;7;8;9;10;11;12;13;14;15;16;21;23;25;26;27;28;29;30/rA:30nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.261,-.1002,-.3787;1.4215,-1.2089,.6781;2.961,-1.191,.6418;2.9881,-.2381,-.5503;3.0779,1.2514,-.2651;1.5708,1.3508,.0334;.7879,-.2908,-1.3519;.9475,-.9969,1.65;1.0007,-2.1545,.3071;3.4197,-2.1711,.4491;3.4315,-.7756,1.548;3.4384,-.614,-1.4797;3.7546,1.5434,.5549;3.3637,1.825,-1.1586;1.0261,2.0917,-.5684;1.3336,1.5466,1.0909;-.8826,.0184,-.1198;-1.4186,1.1373,.3855;-1.4923,-1.0596,-.623;-2.8801,1.3066,.0235;-.9822,1.7198,1.2012;-2.9648,-1.2436,-.3053;-1.0355,-1.7251,-1.3648;-3.5867,-.0209,.393;-3.0166,1.511,-1.0522;-3.335,2.1447,.5724;-3.1595,-2.1571,.282;-3.4559,-1.411,-1.2815;-3.5168,-.15,1.4854;-4.6604,.0368,.1515; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0227631342 4 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;22;24;7;8;9;10;11;12;13;14;15;16;21;23;25;26;27;28;29;30/rA:30nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2879,-.1033,-.3852;1.4208,-1.2091,.6791;2.9612,-1.1915,.6435;2.9761,-.2376,-.5516;3.0789,1.2531,-.2643;1.571,1.3518,.0344;.7727,-.2845,-1.3381;.9437,-.995,1.6489;.9998,-2.1542,.3069;3.4205,-2.1711,.4493;3.4331,-.7753,1.5482;3.4341,-.6132,-1.4775;3.7572,1.5427,.5548;3.3644,1.826,-1.1583;1.0244,2.0897,-.569;1.3318,1.5461,1.0915;-.8998,.0188,-.1183;-1.4173,1.1373,.3861;-1.4906,-1.0602,-.6231;-2.8798,1.3084,.0205;-.9902,1.7015,1.2195;-2.9645,-1.2455,-.302;-1.0403,-1.7096,-1.3827;-3.5858,-.0207,.3929;-3.019,1.5121,-1.0545;-3.3336,2.1461,.5709;-3.1649,-2.1582,.284;-3.4496,-1.4099,-1.2818;-3.5166,-.1482,1.4855;-4.6594,.0372,.1504; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0227715361 5 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;22;24;7;8;9;10;11;12;13;14;15;16;21;23;25;26;27;28;29;30/rA:30nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.316,-.1066,-.392;1.4202,-1.2092,.68;2.9617,-1.192,.6453;2.9644,-.2371,-.553;3.0803,1.255,-.2633;1.5715,1.3527,.0356;.7656,-.279,-1.326;.94,-.9915,1.6471;.999,-2.154,.3073;3.4217,-2.1709,.4495;3.4349,-.7746,1.5485;3.4289,-.6128,-1.4761;3.7603,1.5414,.5549;3.3656,1.8275,-1.1577;1.0232,2.0877,-.5693;1.33,1.5448,1.0923;-.9165,.0188,-.1168;-1.4178,1.1388,.3879;-1.4906,-1.0622,-.6241;-2.8799,1.3103,.0179;-.9959,1.6865,1.234;-2.9645,-1.2476,-.2993;-1.0434,-1.6964,-1.3969;-3.5849,-.0202,.3927;-3.019,1.5134,-1.057;-3.3338,2.1477,.5688;-3.1685,-2.1594,.2863;-3.4469,-1.4097,-1.2806;-3.5165,-.1455,1.4856;-4.6583,.0371,.1495; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0227771119 6 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;22;24;7;8;9;10;11;12;13;14;15;16;21;23;25;26;27;28;29;30/rA:30nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3435,-.1099,-.3987;1.4198,-1.209,.6806;2.9627,-1.1926,.6473;2.9546,-.2367,-.5545;3.0824,1.2571,-.2625;1.5725,1.3532,.0368;.7618,-.2736,-1.3142;.9356,-.9856,1.6442;.998,-2.1538,.3085;3.4236,-2.1708,.4503;3.4372,-.7735,1.5488;3.4219,-.6128,-1.4754;3.7645,1.5397,.5551;3.3677,1.8297,-1.1569;1.022,2.085,-.5697;1.3282,1.5424,1.0932;-.9338,.0187,-.1152;-1.4194,1.1409,.3905;-1.4917,-1.0649,-.6257;-2.8804,1.3125,.0152;-1.003,1.6694,1.2521;-2.9647,-1.2502,-.2963;-1.0471,-1.6813,-1.4144;-3.584,-.0194,.3924;-3.018,1.5148,-1.0601;-3.3353,2.1499,.5652;-3.1725,-2.1608,.29;-3.4453,-1.4105,-1.2785;-3.5161,-.1417,1.4857;-4.6572,.0367,.1485; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0227808797 7 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;22;24;7;8;9;10;11;12;13;14;15;16;21;23;25;26;27;28;29;30/rA:30nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3703,-.1132,-.4056;1.4199,-1.2085,.6805;2.9643,-1.1932,.6494;2.9477,-.2362,-.556;3.0855,1.2595,-.2615;1.5743,1.3531,.0381;.7691,-.2706,-1.308;.9324,-.9777,1.6404;.997,-2.1535,.3103;3.4261,-2.1708,.4515;3.4393,-.7722,1.5494;3.4161,-.6135,-1.4763;3.7689,1.5377,.556;3.3707,1.8328,-1.1554;1.0215,2.0823,-.5693;1.3273,1.5385,1.0943;-.9531,.0186,-.1134;-1.4223,1.143,.3946;-1.4939,-1.0679,-.6281;-2.8816,1.3154,.0124;-1.0093,1.6563,1.2658;-2.9658,-1.2534,-.2931;-1.0507,-1.6691,-1.4281;-3.5832,-.0184,.3919;-3.0153,1.5161,-1.0633;-3.3392,2.1525,.5606;-3.1754,-2.1621,.2949;-3.4475,-1.4132,-1.275;-3.5156,-.1372,1.4856;-4.6566,.036,.1481; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0227686901 8 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;22;24;7;8;9;10;11;12;13;14;15;16;21;23;25;26;27;28;29;30/rA:30nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3882,-.1155,-.4104;1.4212,-1.2071,.6797;2.9673,-1.1933,.6517;2.9494,-.2361,-.5572;3.0903,1.2615,-.2613;1.5774,1.3519,.0384;.7663,-.2646,-1.2987;.9271,-.9641,1.6338;.9957,-2.1528,.3142;3.4304,-2.1706,.455;3.4435,-.7699,1.5503;3.4093,-.6155,-1.4781;3.7768,1.5352,.5559;3.3763,1.8375,-1.1536;1.0209,2.0773,-.5696;1.3261,1.5321,1.0949;-.9712,.018,-.1118;-1.4267,1.1453,.3994;-1.4973,-1.0714,-.631;-2.8835,1.3187,.0087;-1.0248,1.6255,1.3;-2.9676,-1.2576,-.2892;-1.0596,-1.6421,-1.4604;-3.5828,-.0168,.3911;-3.012,1.5175,-1.0689;-3.3449,2.1574,.5514;-3.1819,-2.1629,.3046;-3.4492,-1.419,-1.2697;-3.5146,-.1288,1.4855;-4.6561,.0351,.1471; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0227578177 9 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;22;24;7;8;9;10;11;12;13;14;15;16;21;23;25;26;27;28;29;30/rA:30nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4086,-.118,-.4172;1.4233,-1.2055,.6781;2.9706,-1.1935,.6535;2.9511,-.2356,-.5587;3.096,1.2637,-.2596;1.5819,1.3503,.0398;.7949,-.2686,-1.3087;.9304,-.9542,1.6298;.9961,-2.1523,.3178;3.4335,-2.1711,.4584;3.4447,-.7687,1.552;3.4187,-.6163,-1.4791;3.7806,1.5352,.5589;3.3818,1.8415,-1.1506;1.0249,2.0769,-.5663;1.33,1.5251,1.0964;-.9918,.0181,-.11;-1.4327,1.1453,.4071;-1.5028,-1.073,-.636;-2.8871,1.3224,.0059;-1.0289,1.627,1.2978;-2.9715,-1.2616,-.2859;-1.0634,-1.6415,-1.4587;-3.5841,-.0151,.39;-3.0046,1.5171,-1.0724;-3.3551,2.1603,.5441;-3.1788,-2.1624,.3146;-3.4632,-1.4295,-1.2611;-3.5147,-.1235,1.4847;-4.6585,.0341,.1485; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0227178140 10 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;22;24;7;8;9;10;11;12;13;14;15;16;21;23;25;26;27;28;29;30/rA:30nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4176,-.1194,-.4225;1.4274,-1.2031,.6748;2.9757,-1.193,.6552;2.965,-.2354,-.5585;3.1039,1.2651,-.2582;1.5882,1.3472,.0395;.8005,-.2682,-1.3153;.9321,-.9408,1.6227;.9978,-2.1515,.3218;3.4382,-2.1716,.4627;3.448,-.7683,1.555;3.4315,-.6161,-1.4775;3.7877,1.5363,.5617;3.3899,1.8461,-1.1472;1.0297,2.0759,-.5623;1.3342,1.514,1.0974;-1.0083,.0174,-.1085;-1.4411,1.146,.4139;-1.5106,-1.0745,-.6403;-2.8923,1.3258,.0024;-1.0421,1.6108,1.3198;-2.977,-1.2661,-.2813;-1.073,-1.6272,-1.4774;-3.5876,-.013,.3886;-2.9998,1.517,-1.078;-3.3663,2.1652,.5335;-3.179,-2.1609,.3315;-3.476,-1.4446,-1.2505;-3.5164,-.1154,1.4837;-4.6625,.0339,.1494; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0226771308 11 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;22;24;7;8;9;10;11;12;13;14;15;16;21;23;25;26;27;28;29;30/rA:30nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4321,-.1211,-.4296;1.4327,-1.2006,.6717;2.9816,-1.1921,.6575;2.9743,-.235,-.5579;3.1126,1.2663,-.256;1.5957,1.3444,.0387;.8066,-.2691,-1.3202;.9351,-.9339,1.6168;1.0028,-2.1504,.3226;3.4423,-2.1716,.4657;3.4517,-.7687,1.5589;3.4499,-.6155,-1.4731;3.7944,1.5397,.5643;3.3969,1.8469,-1.1457;1.0366,2.0753,-.5604;1.3386,1.5064,1.0965;-1.0234,.0173,-.1067;-1.4502,1.1439,.421;-1.5196,-1.0737,-.6449;-2.8985,1.3282,-.0007;-1.0535,1.6024,1.3289;-2.9838,-1.2697,-.2765;-1.0834,-1.6193,-1.4856;-3.5938,-.0108,.3871;-2.9991,1.5166,-1.0818;-3.374,2.1685,.5269;-3.1787,-2.1592,.3454;-3.4864,-1.4573,-1.2421;-3.522,-.1097,1.4825;-4.6689,.0346,.1487; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0226297667 12 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;22;24;7;8;9;10;11;12;13;14;15;16;21;23;25;26;27;28;29;30/rA:30nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4406,-.1221,-.4354;1.4388,-1.1986,.6679;2.9878,-1.1912,.6595;2.9878,-.2346,-.5568;3.1214,1.267,-.2539;1.6035,1.3418,.0373;.8336,-.2724,-1.3291;.9386,-.9255,1.6099;1.0086,-2.1496,.3227;3.448,-2.1712,.4692;3.4558,-.7684,1.5624;3.4662,-.615,-1.4696;3.8019,1.5418,.5674;3.406,1.8482,-1.1432;1.0445,2.0752,-.5588;1.3442,1.4975,1.0955;-1.0342,.0163,-.106;-1.46,1.1423,.4269;-1.5298,-1.0723,-.6484;-2.9054,1.33,-.0028;-1.0668,1.5929,1.3429;-2.9913,-1.2724,-.2719;-1.0955,-1.6116,-1.4956;-3.6016,-.009,.3856;-2.9979,1.5158,-1.0851;-3.3848,2.1716,.5197;-3.1781,-2.1565,.3606;-3.5012,-1.4716,-1.2311;-3.5314,-.1034,1.4816;-4.6767,.0356,.1464; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0225763975 13 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;22;24;7;8;9;10;11;12;13;14;15;16;21;23;25;26;27;28;29;30/rA:30nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4551,-.1236,-.4422;1.4445,-1.1971,.6641;2.994,-1.1901,.6615;2.9984,-.2343,-.5556;3.1299,1.2676,-.2514;1.6108,1.3397,.0358;.8193,-.2702,-1.3329;.9423,-.9199,1.6038;1.0158,-2.1496,.3217;3.4539,-2.1706,.473;3.4592,-.7684,1.5663;3.4889,-.6138,-1.4637;3.8081,1.5442,.5711;3.4155,1.849,-1.1403;1.0535,2.076,-.558;1.3496,1.4902,1.0943;-1.044,.0166,-.1039;-1.4693,1.139,.4324;-1.5393,-1.0702,-.6523;-2.9125,1.3308,-.0045;-1.0782,1.5905,1.3446;-2.999,-1.2743,-.2674;-1.1077,-1.6077,-1.4996;-3.6106,-.0072,.3841;-2.9986,1.5143,-1.0875;-3.3941,2.1737,.5138;-3.1764,-2.1526,.3757;-3.5151,-1.4863,-1.2205;-3.5444,-.0983,1.4805;-4.685,.0373,.1416; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0225239163 14 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;22;24;7;8;9;10;11;12;13;14;15;16;21;23;25;26;27;28;29;30/rA:30nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4614,-.1242,-.4473;1.4513,-1.1959,.6599;3.0006,-1.1891,.6634;3.0106,-.2339,-.5545;3.1389,1.2681,-.2489;1.6189,1.3376,.0339;.8516,-.2735,-1.3393;.9454,-.9154,1.5964;1.0236,-2.1493,.3188;3.4611,-2.1697,.4765;3.4633,-.7676,1.5698;3.5089,-.6125,-1.4582;3.8152,1.5455,.5753;3.4264,1.8498,-1.137;1.0626,2.0761,-.5584;1.3551,1.4835,1.0923;-1.0512,.0153,-.1039;-1.4787,1.1371,.4367;-1.5496,-1.0679,-.6547;-2.9196,1.3316,-.0058;-1.0918,1.5821,1.3583;-3.0065,-1.2761,-.2621;-1.1218,-1.5999,-1.5101;-3.6203,-.0056,.3825;-3.0008,1.5127,-1.0894;-3.4031,2.1757,.5086;-3.1753,-2.1483,.3916;-3.528,-1.501,-1.2091;-3.5612,-.0929,1.4795;-4.6935,.0396,.134; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0224735434 15 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;22;24;7;8;9;10;11;12;13;14;15;16;21;23;25;26;27;28;29;30/rA:30nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4754,-.1255,-.4534;1.4577,-1.195,.6559;3.0074,-1.188,.6655;3.0226,-.2334,-.5526;3.1479,1.2686,-.2463;1.6266,1.336,.0316;.8531,-.2742,-1.346;.9487,-.9127,1.5904;1.0306,-2.1494,.3161;3.4676,-2.1689,.4803;3.4662,-.7663,1.5735;3.5172,-.6124,-1.4566;3.8209,1.5469,.5799;3.4357,1.8508,-1.1339;1.0708,2.0756,-.5601;1.3586,1.4794,1.0896;-1.0594,.0156,-.1024;-1.4883,1.1338,.4414;-1.5598,-1.0655,-.6578;-2.9275,1.3318,-.0066;-1.1004,1.5809,1.3583;-3.0148,-1.2774,-.2572;-1.1332,-1.5976,-1.5112;-3.6312,-.004,.3807;-3.0029,1.5122,-1.0907;-3.4109,2.1771,.5058;-3.1754,-2.1459,.4028;-3.539,-1.5112,-1.2003;-3.5764,-.0887,1.4782;-4.7029,.0413,.1271; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0224119300 16 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;22;24;7;8;9;10;11;12;13;14;15;16;21;23;25;26;27;28;29;30/rA:30nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.485,-.1261,-.4579;1.4651,-1.1944,.6516;3.0146,-1.1869,.6675;3.0341,-.2333,-.5519;3.1573,1.2689,-.2436;1.6349,1.3345,.029;.8668,-.2751,-1.3504;.9524,-.911,1.5837;1.0397,-2.1495,.3117;3.4757,-2.1679,.4847;3.4702,-.7648,1.5772;3.547,-.6113,-1.4497;3.8278,1.5478,.5847;3.4473,1.8519,-1.13;1.0809,2.0749,-.5633;1.3628,1.4759,1.0861;-1.0665,.0146,-.1019;-1.4983,1.1316,.445;-1.5706,-1.0632,-.6593;-2.9355,1.3322,-.0069;-1.1111,1.5769,1.3653;-3.0232,-1.2786,-.2525;-1.1469,-1.5917,-1.5188;-3.6424,-.0025,.3789;-3.0071,1.5118,-1.0912;-3.4197,2.1784,.5033;-3.1768,-2.1424,.4153;-3.5504,-1.5225,-1.1912;-3.5949,-.0847,1.4769;-4.7124,.0435,.1186; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0223566191 17 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;22;24;7;8;9;10;11;12;13;14;15;16;21;23;25;26;27;28;29;30/rA:30nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4962,-.1272,-.4634;1.4724,-1.1943,.6472;3.0221,-1.186,.6697;3.0469,-.2325,-.5493;3.1669,1.2695,-.2407;1.643,1.3332,.0261;.8791,-.2771,-1.3572;.9561,-.9093,1.5771;1.0486,-2.1502,.3075;3.4842,-2.1669,.4887;3.4736,-.7635,1.581;3.55,-.6105,-1.4482;3.8338,1.5489,.59;3.4591,1.8529,-1.1262;1.0905,2.0744,-.5669;1.3665,1.4723,1.0825;-1.074,.0147,-.1008;-1.5079,1.1287,.4485;-1.5811,-1.0612,-.6616;-2.9438,1.3323,-.0068;-1.1202,1.5762,1.3663;-3.0319,-1.2796,-.2481;-1.1595,-1.5895,-1.5201;-3.654,-.0011,.3772;-3.0114,1.5117,-1.0915;-3.4282,2.1794,.5017;-3.1785,-2.1392,.4268;-3.5623,-1.5331,-1.1826;-3.6129,-.0809,1.4756;-4.7222,.0456,.1104; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0222924300 18 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;22;24;7;8;9;10;11;12;13;14;15;16;21;23;25;26;27;28;29;30/rA:30nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5079,-.1279,-.4676;1.48,-1.1942,.6432;3.0295,-1.1849,.6716;3.0573,-.2324,-.5488;3.1761,1.2697,-.2378;1.6511,1.3323,.0231;.8903,-.2783,-1.3616;.9599,-.9093,1.5707;1.0583,-2.1507,.3024;3.493,-2.1656,.4933;3.4775,-.7615,1.5843;3.5799,-.6095,-1.4417;3.8399,1.5488,.5957;3.4715,1.8541,-1.1216;1.1007,2.0737,-.5714;1.3702,1.4707,1.0783;-1.0812,.0138,-.1005;-1.5174,1.1269,.4517;-1.5915,-1.0592,-.6624;-2.9522,1.3325,-.0066;-1.1304,1.5735,1.3713;-3.0405,-1.2804,-.2437;-1.1735,-1.5838,-1.527;-3.6656,.0002,.3753;-3.0169,1.512,-1.0912;-3.4369,2.1802,.5008;-3.1806,-2.1355,.4377;-3.5733,-1.5431,-1.1739;-3.6328,-.0775,1.4741;-4.7319,.0479,.1007; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0222324242 19 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;22;24;7;8;9;10;11;12;13;14;15;16;21;23;25;26;27;28;29;30/rA:30nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5173,-.1288,-.4724;1.4878,-1.1944,.6388;3.0374,-1.1841,.6736;3.071,-.2318,-.5464;3.1857,1.2702,-.2349;1.6593,1.331,.0197;.9003,-.2798,-1.3665;.9639,-.9091,1.5643;1.0682,-2.1517,.2974;3.5021,-2.1646,.4974;3.4812,-.76,1.588;3.587,-.6084,-1.4391;3.8457,1.5496,.6015;3.484,1.8553,-1.1173;1.1107,2.0727,-.5765;1.3735,1.4686,1.0739;-1.0885,.014,-.0995;-1.527,1.1245,.4545;-1.602,-1.0575,-.6643;-2.9607,1.3328,-.006;-1.1391,1.5726,1.3722;-3.0494,-1.2814,-.2395;-1.1863,-1.5814,-1.5282;-3.6773,.0015,.3735;-3.0224,1.5129,-1.0907;-3.4451,2.1809,.5007;-3.1832,-2.1322,.4489;-3.5845,-1.5532,-1.1658;-3.6518,-.0743,1.4725;-4.7416,.05,.0916; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0221674004 20 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;22;24;7;8;9;10;11;12;13;14;15;16;21;23;25;26;27;28;29;30/rA:30nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5303,-.1298,-.4768;1.4958,-1.1948,.635;3.0451,-1.1831,.6755;3.0802,-.2315,-.5456;3.195,1.2706,-.2318;1.6674,1.3304,.0166;.9124,-.2813,-1.3707;.9682,-.9096,1.5582;1.0786,-2.1526,.2921;3.5116,-2.1632,.5018;3.4853,-.7578,1.5912;3.609,-.6074,-1.4342;3.8514,1.5491,.6076;3.497,1.8566,-1.1123;1.1211,2.0719,-.5818;1.3771,1.4674,1.0695;-1.096,.0132,-.0994;-1.5362,1.1228,.4572;-1.6122,-1.0557,-.6647;-2.9693,1.333,-.0052;-1.1491,1.5702,1.3763;-3.0581,-1.282,-.2354;-1.2003,-1.5763,-1.5343;-3.6893,.0027,.3714;-3.0286,1.5139,-1.0899;-3.4538,2.1814,.501;-3.1858,-2.1283,.4593;-3.5955,-1.563,-1.1574;-3.6722,-.0713,1.4707;-4.7514,.0522,.0818; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0221036306 21 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;22;24;7;8;9;10;11;12;13;14;15;16;21;23;25;26;27;28;29;30/rA:30nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5388,-.1305,-.4806;1.5037,-1.1952,.6306;3.0531,-1.1823,.6771;3.0948,-.231,-.5436;3.2044,1.2709,-.2289;1.6754,1.3292,.013;.9239,-.2828,-1.3761;.9726,-.9105,1.5521;1.0887,-2.1538,.287;3.5209,-2.1622,.5058;3.4892,-.7563,1.5944;3.6229,-.6061,-1.4308;3.8569,1.5493,.6138;3.5096,1.8582,-1.1074;1.1312,2.0707,-.5876;1.3802,1.4665,1.0648;-1.1038,.0134,-.0983;-1.5459,1.1209,.4596;-1.6229,-1.0544,-.6662;-2.978,1.3335,-.0043;-1.1568,1.5706,1.3759;-3.067,-1.283,-.2314;-1.2122,-1.5752,-1.5342;-3.7007,.0039,.3695;-3.035,1.5156,-1.0889;-3.4622,2.182,.5019;-3.1891,-2.1252,.4694;-3.6063,-1.5721,-1.1497;-3.6912,-.0684,1.469;-4.7607,.0543,.0725; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0220381171 22 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;22;24;7;8;9;10;11;12;13;14;15;16;21;23;25;26;27;28;29;30/rA:30nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5527,-.1318,-.4856;1.5119,-1.1959,.6269;3.0611,-1.1815,.6792;3.1028,-.2304,-.5421;3.2136,1.2715,-.2256;1.6835,1.3286,.0096;.9381,-.2851,-1.3816;.9769,-.9109,1.5459;1.0996,-2.155,.2817;3.5308,-2.1608,.5098;3.4936,-.7545,1.5977;3.638,-.6048,-1.4267;3.8623,1.549,.6202;3.523,1.8595,-1.1022;1.1417,2.0698,-.5934;1.3834,1.465,1.06;-1.1115,.0126,-.0985;-1.5548,1.1195,.4619;-1.6328,-1.0528,-.6661;-2.9867,1.3337,-.0033;-1.1668,1.568,1.3803;-3.0757,-1.2835,-.2275;-1.2262,-1.5699,-1.5408;-3.7128,.0051,.3674;-3.0418,1.5172,-1.0876;-3.4708,2.1823,.503;-3.1919,-2.1211,.4799;-3.6172,-1.5819,-1.1416;-3.7116,-.0658,1.4669;-4.7706,.0563,.0627; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0219712880 23 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;22;24;7;8;9;10;11;12;13;14;15;16;21;23;25;26;27;28;29;30/rA:30nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5599,-.1323,-.4884;1.5199,-1.1964,.6226;3.069,-1.1806,.6805;3.1186,-.2301,-.5406;3.2226,1.2716,-.2227;1.6912,1.3275,.0059;.9472,-.2864,-1.3857;.9815,-.9129,1.5401;1.1101,-2.1563,.2763;3.5401,-2.1598,.5138;3.4977,-.7529,1.6006;3.6581,-.6035,-1.4225;3.8673,1.5489,.6265;3.5354,1.8612,-1.097;1.1519,2.0683,-.6001;1.3859,1.4654,1.0547;-1.1192,.0131,-.0972;-1.5645,1.1178,.4641;-1.6435,-1.0517,-.6678;-2.9953,1.3343,-.0023;-1.1745,1.5683,1.3797;-3.0845,-1.2845,-.2236;-1.2378,-1.5697,-1.5391;-3.7239,.0062,.3655;-3.0489,1.5195,-1.0864;-3.4791,2.1827,.5047;-3.1962,-2.1181,.4887;-3.6272,-1.5897,-1.1341;-3.7309,-.063,1.4651;-4.7794,.0584,.053; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0219049371 24 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;22;24;7;8;9;10;11;12;13;14;15;16;21;23;25;26;27;28;29;30/rA:30nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5742,-.1339,-.4939;1.5284,-1.1973,.6189;3.0773,-1.18,.6826;3.1254,-.2293,-.5388;3.2318,1.2724,-.2191;1.6992,1.327,.0023;.9607,-.289,-1.3908;.986,-.9136,1.534;1.1216,-2.1577,.2708;3.5504,-2.1584,.5174;3.5023,-.7513,1.6038;3.6682,-.6017,-1.4189;3.8722,1.5485,.6335;3.5491,1.8627,-1.0913;1.1629,2.0672,-.6068;1.3885,1.4642,1.0496;-1.1265,.0121,-.098;-1.5732,1.1166,.4661;-1.6531,-1.0502,-.6668;-3.0041,1.3346,-.0008;-1.184,1.5669,1.3827;-3.0932,-1.2848,-.2199;-1.252,-1.5639,-1.5469;-3.7361,.0074,.3633;-3.0561,1.5217,-1.0846;-3.4877,2.1829,.5066;-3.1988,-2.1135,.4999;-3.6383,-1.6002,-1.1262;-3.7515,-.0607,1.4628;-4.7892,.0605,.0431; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0218368633 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= 269 269 269 269 269 MxSgAt= 30 MxSgA2= 30. 25 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;22;24;7;8;9;10;11;12;13;14;15;16;21;23;25;26;27;28;29;30/rA:30nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5818,-.1343,-.4962;1.5366,-1.198,.615;3.0852,-1.1792,.6837;3.1407,-.2291,-.5377;3.2405,1.2724,-.2161;1.7067,1.326,-.0015;.9717,-.2908,-1.3948;.9912,-.9154,1.5286;1.132,-2.159,.2661;3.5599,-2.1574,.5212;3.5068,-.7496,1.6063;3.6894,-.6005,-1.4151;3.8767,1.5478,.6401;3.5617,1.8646,-1.0856;1.173,2.0658,-.6136;1.391,1.4647,1.0441;-1.1345,.0129,-.0965;-1.5828,1.115,.4679;-1.6637,-1.0491,-.6691;-3.0127,1.3353,.0002;-1.1927,1.5647,1.3853;-3.1019,-1.2858,-.2158;-1.2631,-1.5653,-1.5425;-3.7471,.0085,.3614;-3.0634,1.524,-1.0834;-3.4959,2.1832,.5084;-3.203,-2.1105,.5079;-3.6481,-1.6072,-1.1183;-3.7707,-.0579,1.4609;-4.7978,.0624,.0334; 1 open 1 0 1 -467.319345149334 -467.362912286822 -0.043567137488 -467.413607636890 -0.050695350068 -467.420954069127 -0.007346432237 -467.422609982279 -0.001655913152 -467.423813026756 -0.001203044477 -467.424134190936 -0.000321164179 -467.424260050110 -0.000125859175 -467.424317527596 -0.000057477485 -467.424358467454 -0.000040939858 -467.424369333666 -0.000010866213 -467.424373093609 -0.000003759943 -467.424374688774 -0.000001595165 -467.424306767793 0.000067920981 -467.424307137350 -0.000000369556 -467.424307165838 -0.000000028489 -467.424307177815 -0.000000011977 -467.424307189762 -0.000000011947 -467.424307197038 -0.000000007276 -467.424307200712 -0.000000003674 -467.424307201676 -0.000000000964 -467.424307202185 -0.000000000509 -467.424307202474 -0.000000000289 -467.424307202549 -0.000000000075 -467.424307202566 -0.000000000017 -467.424307202563 0.000000000003 -467.424307203 26 0.5972 4.616901215023e+02 -2.475588832239e+03 8.485167143813e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.5972 Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9011 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2254561407. 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= 33411 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 87 vectors produced by pass 0 Test12= 2.06D-14 1.08D-09 XBig12= 2.85D-01 2.50D-01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 2.06D-14 1.08D-09 XBig12= 2.37D-02 4.47D-02. 87 vectors produced by pass 2 Test12= 2.06D-14 1.08D-09 XBig12= 1.12D-03 6.24D-03. 87 vectors produced by pass 3 Test12= 2.06D-14 1.08D-09 XBig12= 2.61D-05 8.22D-04. 87 vectors produced by pass 4 Test12= 2.06D-14 1.08D-09 XBig12= 2.81D-07 6.17D-05. 87 vectors produced by pass 5 Test12= 2.06D-14 1.08D-09 XBig12= 2.70D-09 5.26D-06. 87 vectors produced by pass 6 Test12= 2.06D-14 1.08D-09 XBig12= 2.33D-11 4.60D-07. 43 vectors produced by pass 7 Test12= 2.06D-14 1.08D-09 XBig12= 1.74D-13 3.03D-08. 4 vectors produced by pass 8 Test12= 2.06D-14 1.08D-09 XBig12= 1.28D-15 2.53D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 656 with 93 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 199.393 -3.693 142.391 -5.484 13.980 124.968 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 C C C C C C H H H H H H H H H H C C C C H C H C H H H H H H 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 13 13 13 13 1 13 1 13 1 1 1 1 1 1 0.00265 0.08550 -0.02613 0.18967 -0.02792 0.06444 0.02000 -0.00064 -0.00063 0.00032 0.00318 -0.00484 0.00391 0.00026 -0.00031 -0.00054 0.32560 -0.09428 -0.08820 0.04118 0.01055 0.03467 0.00907 -0.03660 -0.00689 0.00027 -0.00752 -0.00785 0.00016 -0.00194 1.48959 48.05643 -14.68759 106.61167 -15.69190 36.22006 44.70591 -1.42380 -1.41812 0.71728 7.09653 -10.82342 8.73577 0.58995 -0.69508 -1.20761 183.01709 -52.99493 -49.57883 23.14854 23.57858 19.48760 20.26724 -20.57537 -15.39165 0.59428 -16.80088 -17.54839 0.35274 -4.34583 0.53152 17.14773 -5.24090 38.04170 -5.59926 12.92422 15.95218 -0.50805 -0.50602 0.25594 2.53222 -3.86207 3.11714 0.21051 -0.24802 -0.43090 65.30505 -18.90991 -17.69096 8.25997 8.41342 6.95366 7.23186 -7.34181 -5.49212 0.21206 -5.99497 -6.26170 0.12587 -1.55070 0.49688 16.02990 -4.89925 35.56183 -5.23425 12.08171 14.91229 -0.47493 -0.47304 0.23926 2.36715 -3.61031 2.91394 0.19679 -0.23185 -0.40281 61.04793 -17.67721 -16.53772 7.72152 7.86497 6.50036 6.76042 -6.86321 -5.13410 0.19823 -5.60417 -5.85351 0.11766 -1.44961 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 -0.151935 0.000908 -0.004004 0.484731 -0.004498 -0.001858 0.003309 -0.000475 -0.003961 -0.003294 -0.003024 0.003304 -0.002920 -0.003195 -0.005172 -0.003791 0.314694 0.151459 0.151244 0.021141 0.014577 0.017466 0.014139 -0.003368 -0.001534 -0.004117 -0.001856 -0.003289 0.000780 -0.003118 0.081413 0.006600 0.000055 -0.255679 0.004603 0.015022 0.001459 -0.003673 0.005074 0.003921 -0.002558 -0.024048 0.004191 0.007276 0.005306 0.000996 -0.255051 0.059073 0.070908 -0.010882 0.005799 -0.006356 -0.000400 -0.009331 -0.000344 0.001033 -0.000055 0.001434 0.000982 0.001209 0.070522 -0.007508 0.003949 -0.229051 -0.000105 -0.013164 -0.004768 0.004149 -0.001114 -0.000627 0.005582 0.020744 -0.001271 -0.004081 -0.000134 0.002794 -0.059643 -0.210532 -0.222152 -0.010259 -0.020376 -0.011110 -0.013739 0.012699 0.001879 0.003084 0.001911 0.001856 -0.001763 0.001908 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 0.034164 0.015154 -0.002955 0.020031 0.004421 -0.015557 -0.002158 -0.000223 0.003528 -0.000898 -0.000363 -0.006952 0.001909 0.001757 -0.003078 -0.000942 -0.028315 -0.183606 0.138334 -0.006893 -0.025795 0.008625 0.025490 -0.019603 0.000132 0.002421 -0.002195 -0.001426 -0.002410 0.000412 0.081180 -0.014156 0.002593 0.140968 0.002580 -0.010124 -0.002607 -0.003140 -0.002549 0.000955 0.001123 -0.013971 0.001011 0.000269 0.002127 -0.002840 -0.018814 0.223769 -0.183273 0.010049 -0.014095 -0.007339 0.011811 0.003134 -0.004011 0.000390 0.002594 -0.001291 0.002345 -0.000487 -0.011514 -0.023671 -0.003242 0.003196 0.002457 0.017419 -0.001948 -0.002006 -0.000179 -0.005146 -0.003006 0.020811 0.003819 -0.002100 -0.000794 0.003181 -0.125039 0.331811 0.290229 0.000164 -0.008510 0.002957 -0.009034 -0.000010 -0.000192 0.001702 0.000392 -0.001519 0.002074 0.000143 0.942 -0.1349 -0.3074 0.1384 0.9903 -0.0106 0.3058 -0.0326 0.9515 -0.1833 0.0863 0.097 -24.6 11.582 13.017 -8.778 4.133 4.645 -8.206 3.863 4.342 1 C 13 0.1275 0.5495 0.8257 0.8541 -0.484 0.1903 0.5042 0.681 -0.5311 -0.0254 -0.0108 0.0363 -3.415 -1.454 4.869 -1.219 -0.519 1.737 -1.139 -0.485 1.624 2 C 13 0.9062 0.4092 -0.1067 -0.273 0.7588 0.5913 0.3229 -0.5068 0.7993 -0.0056 -0.0014 0.0071 -0.757 -0.189 0.946 -0.27 -0.067 0.338 -0.253 -0.063 0.316 3 C 13 -0.134 0.7947 0.592 -0.1329 -0.6064 0.784 0.982 0.0264 0.1869 -0.2567 -0.2554 0.5121 -34.444 -34.275 68.719 -12.29 -12.23 24.521 -11.489 -11.433 22.922 4 C 13 0.9193 -0.3069 -0.2465 0.0877 -0.4509 0.8883 0.3838 0.8382 0.3876 -0.0067 -0.0011 0.0078 -0.895 -0.147 1.042 -0.319 -0.053 0.372 -0.298 -0.049 0.347 5 C 13 0.1891 -0.3523 0.9166 0.8637 0.5038 0.0154 -0.4672 0.7887 0.3995 -0.0219 -0.0111 0.0331 -2.945 -1.491 4.437 -1.051 -0.532 1.583 -0.982 -0.497 1.48 6 C 13 0.3118 0.3104 0.898 0.3771 0.8271 -0.4168 0.8721 -0.4686 -0.1408 -0.0063 0.0015 0.0049 -3.386 0.777 2.609 -1.208 0.277 0.931 -1.129 0.259 0.87 7 H 1 0.3018 0.8983 0.3193 0.8544 -0.4034 0.3275 -0.423 -0.174 0.8893 -0.0045 -0.0016 0.006 -2.38 -0.84 3.22 -0.849 -0.3 1.149 -0.794 -0.28 1.074 8 H 1 0.8682 -0.2635 0.4204 -0.3527 0.2681 0.8965 0.349 0.9266 -0.1399 -0.0063 -2.0E-4 0.0064 -3.343 -0.088 3.431 -1.193 -0.031 1.224 -1.115 -0.029 1.144 9 H 1 -0.4129 0.4578 0.7874 0.9031 0.3179 0.2888 -0.118 0.8303 -0.5447 -0.0041 -0.0033 0.0074 -2.198 -1.763 3.961 -0.784 -0.629 1.413 -0.733 -0.588 1.321 10 H 1 -0.0159 0.9491 0.3144 0.9926 0.0528 -0.1093 0.1203 -0.3104 0.943 -0.0035 -0.0032 0.0067 -1.893 -1.69 3.582 -0.675 -0.603 1.278 -0.631 -0.564 1.195 11 H 1 0.043 0.9338 -0.3552 0.9033 0.1156 0.4132 -0.4269 0.3386 0.8385 -0.0323 -0.004 0.0363 -17.225 -2.122 19.347 -6.146 -0.757 6.903 -5.746 -0.708 6.453 12 H 1 0.9658 -0.1299 -0.2242 0.1364 -0.4808 0.8662 0.2203 0.8672 0.4466 -0.0034 -0.0032 0.0066 -1.82 -1.724 3.545 -0.65 -0.615 1.265 -0.607 -0.575 1.182 13 H 1 -0.4063 0.2151 0.8881 0.9013 -0.0653 0.4282 0.1501 0.9744 -0.1673 -0.0047 -0.0032 0.0079 -2.514 -1.705 4.219 -0.897 -0.608 1.505 -0.839 -0.569 1.407 14 H 1 0.9331 0.2234 -0.2817 0.2176 0.273 0.9371 -0.2863 0.9357 -0.2061 -0.0066 1.0E-4 0.0064 -3.495 0.069 3.427 -1.247 0.024 1.223 -1.166 0.023 1.143 15 H 1 0.9296 -0.0489 0.3653 0.2393 0.8338 -0.4974 -0.2803 0.5498 0.7868 -0.0049 -0.0012 0.006 -2.592 -0.625 3.217 -0.925 -0.223 1.148 -0.864 -0.208 1.073 16 H 1 0.0532 0.8972 0.4384 0.0142 -0.4397 0.8981 0.9985 -0.0416 -0.0361 -0.3178 0.0013 0.3166 -42.649 0.171 42.478 -15.218 0.061 15.157 -14.226 0.057 14.169 17 C 13 -0.3794 -0.5269 0.7605 0.7284 0.3368 0.5967 -0.5705 0.7803 0.256 -0.5521 0.2499 0.3022 -74.081 33.532 40.549 -26.434 11.965 14.469 -24.711 11.185 13.526 18 C 13 0.3393 -0.5015 0.7958 0.7747 -0.331 -0.5388 0.5337 0.7993 0.2762 -0.4832 0.2196 0.2636 -64.839 29.471 35.369 -23.136 10.516 12.62 -21.628 9.83 11.798 19 C 13 -0.3203 -0.5981 0.7346 -0.0279 0.7811 0.6238 0.9469 -0.1793 0.2669 -0.0148 -0.0105 0.0253 -1.983 -1.41 3.392 -0.707 -0.503 1.21 -0.661 -0.47 1.132 20 C 13 0.4628 0.4602 0.7577 -0.4232 -0.6364 0.645 0.779 -0.6191 -0.0997 -0.0342 -0.0027 0.0369 -18.222 -1.457 19.679 -6.502 -0.52 7.022 -6.078 -0.486 6.564 21 H 1 0.3097 -0.5241 0.7933 -0.118 0.8067 0.579 0.9435 0.2729 -0.188 -0.0159 -0.0055 0.0214 -2.137 -0.737 2.875 -0.763 -0.263 1.026 -0.713 -0.246 0.959 22 C 13 -0.4962 0.5926 0.6345 0.3143 -0.5587 0.7675 0.8094 0.5802 0.0909 -0.0314 -0.0023 0.0337 -16.76 -1.242 18.002 -5.98 -0.443 6.424 -5.591 -0.414 6.005 23 H 1 0.6533 0.7553 -0.0523 -0.4702 0.4589 0.7539 0.5934 -0.4679 0.6549 -0.0263 0.0107 0.0155 -3.527 1.441 2.086 -1.259 0.514 0.744 -1.177 0.481 0.696 24 C 13 0.8341 -0.0012 0.5516 -0.0253 0.9989 0.0404 -0.551 -0.0477 0.8331 -0.0042 -4.0E-4 0.0045 -2.234 -0.19 2.424 -0.797 -0.068 0.865 -0.745 -0.063 0.808 25 H 1 0.926 -0.3759 0.0342 0.3224 0.7407 -0.5895 0.1963 0.5569 0.8071 -0.0051 7.0E-4 0.0044 -2.713 0.391 2.323 -0.968 0.139 0.829 -0.905 0.13 0.775 26 H 1 0.81 0.4559 -0.3688 -0.2945 0.8601 0.4165 0.5071 -0.2287 0.831 -0.0043 9.0E-4 0.0034 -2.279 0.473 1.807 -0.813 0.169 0.645 -0.76 0.158 0.603 27 H 1 0.9117 0.3068 0.2734 -0.4109 0.6922 0.5934 -0.0072 -0.6533 0.7571 -0.0042 0.001 0.0032 -2.218 0.522 1.696 -0.791 0.186 0.605 -0.74 0.174 0.566 28 H 1 -0.5085 -0.472 0.7201 0.4861 0.5329 0.6926 0.7107 -0.7023 0.0415 -0.0048 0.0015 0.0033 -2.549 0.789 1.76 -0.91 0.282 0.628 -0.85 0.263 0.587 29 H 1 6.90543207e-02 -1.09886785e-01 -7.22352648e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 6 6 6 6 1 6 1 6 1 1 1 1 1 1 -0.000000941 0.000000936 -0.000000384 0.000000390 -0.000000592 -0.000000113 0.000000388 0.000000500 -0.000000425 0.000000444 0.000000491 -0.000000171 -0.000000601 0.000001191 0.000001350 0.000000351 -0.000000309 0.000000526 0.000000303 0.000000928 0.000000176 0.000000127 -0.000000577 -0.000000571 0.000000488 0.000000366 -0.000000915 0.000000362 0.000000504 -0.000000892 -0.000000103 -0.000000173 -0.000000427 0.000000173 0.000001384 -0.000000167 -0.000000370 0.000000425 0.000000728 -0.000000264 0.000001284 0.000000828 -0.000000594 0.000000697 0.000000993 -0.000000397 -0.000000170 0.000000777 0.000000284 -0.000000456 -0.000000102 -0.000000618 -0.000000273 0.000000309 0.000000126 0.000000407 -0.000000512 -0.000000040 -0.000001208 0.000000974 -0.000000312 -0.000000602 0.000000923 0.000000582 -0.000000542 -0.000000360 0.000000521 0.000000194 -0.000001012 -0.000000415 -0.000000410 -0.000001032 -0.000000257 -0.000000064 0.000000433 -0.000000529 -0.000000737 0.000000997 0.000000381 -0.000000606 -0.000001274 0.000000250 -0.000000082 -0.000000950 0.000000067 -0.000001445 0.000000345 0.000000203 -0.000001058 -0.000000053 0.000001445 0.000000639 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 0 1 -467.326817165703 -467.369198987008 -0.042381821305 -467.417402923910 -0.048203936902 -467.424041926771 -0.006639002861 -467.425311156806 -0.001269230035 -467.426082985727 -0.000771828921 -467.426267562865 -0.000184577138 -467.426319332496 -0.000051769631 -467.426334277750 -0.000014945253 -467.426341525258 -0.000007247508 -467.426342850873 -0.000001325615 -467.426287966486 0.000054884387 -467.426288440006 -0.000000473520 -467.426288513646 -0.000000073640 -467.426288542856 -0.000000029210 -467.426288583139 -0.000000040283 -467.426288599223 -0.000000016084 -467.426288603587 -0.000000004364 -467.426288604098 -0.000000000512 -467.426288604210 -0.000000000112 -467.426288604246 -0.000000000036 -467.426288604253 -0.000000000007 -467.426288604260 -0.000000000006 -467.426288604 23 0.7793 4.616767282892e+02 -2.475257241635e+03 8.483691327727e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7793 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -467.334922690126 -467.376717722722 -0.041795032595 -467.424302059365 -0.047584336643 -467.430322429207 -0.006020369842 -467.431414287951 -0.001091858744 -467.431921017715 -0.000506729765 -467.432036645412 -0.000115627697 -467.432062536339 -0.000025890927 -467.432068343929 -0.000005807590 -467.432070035687 -0.000001691759 -467.432020005236 0.000050030451 -467.432020421270 -0.000000416034 -467.432020446370 -0.000000025100 -467.432020455376 -0.000000009006 -467.432020459127 -0.000000003751 -467.432020460101 -0.000000000974 -467.432020460470 -0.000000000369 -467.432020460544 -0.000000000074 -467.432020460552 -0.000000000008 -467.432020460562 -0.000000000010 -467.432020461 20 0.8944 4.616633374055e+02 -2.474991685049e+03 8.482505090350e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.8944 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -467.342872283822 -467.384670073239 -0.041797789416 -467.433165500194 -0.048495426955 -467.438978649282 -0.005813149089 -467.440112525334 -0.001133876052 -467.440498694696 -0.000386169362 -467.440592383899 -0.000093689203 -467.440612803231 -0.000020419332 -467.440617166953 -0.000004363722 -467.440564081768 0.000053085186 -467.440564535416 -0.000000453649 -467.440564582538 -0.000000047121 -467.440564613173 -0.000000030635 -467.440564625542 -0.000000012370 -467.440564629185 -0.000000003642 -467.440564629821 -0.000000000636 -467.440564629927 -0.000000000106 -467.440564629962 -0.000000000035 -467.440564629961 0.000000000001 -467.440564630 19 0.9572 4.616498316397e+02 -2.474808742262e+03 8.481674928321e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9572 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -467.350329192616 -467.392546699395 -0.042217506779 -467.443033775451 -0.050487076056 -467.448988229623 -0.005954454171 -467.450296038260 -0.001307808638 -467.450654709727 -0.000358671466 -467.450744991270 -0.000090281543 -467.450765228130 -0.000020236860 -467.450768458263 -0.000003230134 -467.450742964862 0.000025493401 -467.450743464947 -0.000000500085 -467.450743500405 -0.000000035458 -467.450743540760 -0.000000040355 -467.450743548615 -0.000000007855 -467.450743550443 -0.000000001828 -467.450743551213 -0.000000000770 -467.450743551440 -0.000000000227 -467.450743551502 -0.000000000062 -467.450743551495 0.000000000006 -467.450743551 19 0.9910 4.616343018584e+02 -2.474697154415e+03 8.481166864132e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9910 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -467.357384910193 -467.400231906758 -0.042846996565 -467.453354018293 -0.053122111535 -467.459634634572 -0.006280616279 -467.461152323382 -0.001517688810 -467.461521430512 -0.000369107130 -467.461612176298 -0.000090745786 -467.461633805803 -0.000021629505 -467.461636543046 -0.000002737243 -467.461625810232 0.000010732815 -467.461626236118 -0.000000425887 -467.461626270232 -0.000000034113 -467.461626296253 -0.000000026022 -467.461626307748 -0.000000011495 -467.461626311268 -0.000000003520 -467.461626312292 -0.000000001024 -467.461626312475 -0.000000000182 -467.461626312511 -0.000000000036 -467.461626312505 0.000000000006 -467.461626313 19 1.0103 4.616184245552e+02 -2.474667801795e+03 8.481041910704e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0103 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -467.364214489998 -467.407672098646 -0.043457608648 -467.463639385047 -0.055967286401 -467.470321446225 -0.006682061178 -467.472066156721 -0.001744710496 -467.472453884306 -0.000387727585 -467.472545108064 -0.000091223759 -467.472568468635 -0.000023360570 -467.472571457374 -0.000002988739 -467.472553429987 0.000018027387 -467.472553988187 -0.000000558201 -467.472554052047 -0.000000063859 -467.472554076638 -0.000000024591 -467.472554095679 -0.000000019041 -467.472554100515 -0.000000004836 -467.472554102075 -0.000000001560 -467.472554102347 -0.000000000271 -467.472554102393 -0.000000000046 -467.472554102397 -0.000000000004 -467.472554102398 -0.000000000001 -467.472554102 20 1.0222 4.616039475987e+02 -2.474725080670e+03 8.481322409023e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -467.371042679887 -467.414934849865 -0.043892169978 -467.473417926603 -0.058483076738 -467.480561753231 -0.007143826629 -467.482535902505 -0.001974149274 -467.482935950179 -0.000400047674 -467.483025656075 -0.000089705896 -467.483050765299 -0.000025109224 -467.483054054714 -0.000003289415 -467.483047103762 0.000006950952 -467.483047583924 -0.000000480162 -467.483047646093 -0.000000062169 -467.483047674837 -0.000000028745 -467.483047700862 -0.000000026025 -467.483047706707 -0.000000005844 -467.483047708117 -0.000000001410 -467.483047708296 -0.000000000179 -467.483047708335 -0.000000000040 -467.483047708342 -0.000000000007 -467.483047708 19 1.0298 4.615928532623e+02 -2.474883274368e+03 8.482077313726e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0298 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -467.377988021786 -467.422099837325 -0.044111815540 -467.482649808491 -0.060549971166 -467.490141724663 -0.007491916172 -467.492311677414 -0.002169952750 -467.492709748302 -0.000398070889 -467.492797557209 -0.000087808907 -467.492824279227 -0.000026722018 -467.492827856208 -0.000003576981 -467.492826588776 0.000001267431 -467.492827064727 -0.000000475950 -467.492827133349 -0.000000068622 -467.492827166834 -0.000000033484 -467.492827198805 -0.000000031972 -467.492827205987 -0.000000007182 -467.492827207248 -0.000000001261 -467.492827207418 -0.000000000170 -467.492827207440 -0.000000000022 -467.492827207447 -0.000000000007 -467.492827207 19 1.0348 4.615865379901e+02 -2.475144458666e+03 8.483311877856e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0348 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -467.384847792013 -467.429042576736 -0.044194784723 -467.491024679481 -0.061982102745 -467.498835288217 -0.007810608735 -467.501152429845 -0.002317141628 -467.501536719685 -0.000384289840 -467.501622374474 -0.000085654789 -467.501650402220 -0.000028027746 -467.501654243615 -0.000003841395 -467.501648602335 0.000005641280 -467.501649088400 -0.000000486065 -467.501649164685 -0.000000076286 -467.501649200598 -0.000000035913 -467.501649237967 -0.000000037369 -467.501649246048 -0.000000008081 -467.501649247349 -0.000000001301 -467.501649247473 -0.000000000124 -467.501649247492 -0.000000000019 -467.501649247491 0.000000000001 -467.501649247 19 1.0383 4.615867309000e+02 -2.475519323523e+03 8.485073651572e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0383 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -467.391426631326 -467.435619814668 -0.044193183342 -467.498804156425 -0.063184341757 -467.506540160333 -0.007736003908 -467.508940705068 -0.002400544736 -467.509300669304 -0.000359964235 -467.509383552775 -0.000082883471 -467.509412419426 -0.000028866652 -467.509416478298 -0.000004058872 -467.509401328003 0.000015150296 -467.509401822106 -0.000000494103 -467.509401908779 -0.000000086672 -467.509401945962 -0.000000037184 -467.509401990355 -0.000000044393 -467.509401998004 -0.000000007650 -467.509401999205 -0.000000001201 -467.509401999311 -0.000000000106 -467.509401999319 -0.000000000008 -467.509401999 18 1.0407 4.615947084774e+02 -2.476013739205e+03 8.487386798478e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0407 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -467.397749392562 -467.441906613311 -0.044157220750 -467.505587667455 -0.063681054143 -467.513217225466 -0.007629558011 -467.515621547852 -0.002404322386 -467.515950836047 -0.000329288195 -467.516029942925 -0.000079106879 -467.516058757839 -0.000028814914 -467.516062905936 -0.000004148097 -467.516037935192 0.000024970744 -467.516038451217 -0.000000516025 -467.516038547516 -0.000000096299 -467.516038586731 -0.000000039214 -467.516038636281 -0.000000049550 -467.516038643518 -0.000000007237 -467.516038644565 -0.000000001047 -467.516038644668 -0.000000000103 -467.516038644676 -0.000000000009 -467.516038645 18 1.0422 4.616107497082e+02 -2.476622759574e+03 8.490226873980e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0422 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -467.403823323813 -467.447951718699 -0.044128394886 -467.511519177083 -0.063567458385 -467.518891336431 -0.007372159348 -467.521202251137 -0.002310914706 -467.521496748009 -0.000294496872 -467.521571153556 -0.000074405546 -467.521598719020 -0.000027565465 -467.521602704854 -0.000003985833 -467.521579536298 0.000023168555 -467.521580039343 -0.000000503045 -467.521580137896 -0.000000098553 -467.521580178169 -0.000000040273 -467.521580230430 -0.000000052261 -467.521580237322 -0.000000006892 -467.521580238252 -0.000000000930 -467.521580238354 -0.000000000102 -467.521580238363 -0.000000000009 -467.521580238 18 1.0431 4.616349019142e+02 -2.477334575309e+03 8.493537373689e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0431 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -467.409572443980 -467.453673168967 -0.044100724987 -467.516579811343 -0.062906642376 -467.523608424023 -0.007028612680 -467.525758564855 -0.002150140831 -467.526020226649 -0.000261661795 -467.526089106168 -0.000068879519 -467.526114705729 -0.000025599561 -467.526118454397 -0.000003748668 -467.526109267464 0.000009186933 -467.526109768620 -0.000000501156 -467.526109866242 -0.000000097622 -467.526109905632 -0.000000039390 -467.526109956360 -0.000000050728 -467.526109964416 -0.000000008056 -467.526109965450 -0.000000001034 -467.526109965540 -0.000000000090 -467.526109965560 -0.000000000020 -467.526109966 18 1.0434 4.616653744718e+02 -2.478115252369e+03 8.497160300395e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0434 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -467.415012679885 -467.459066726407 -0.044054046522 -467.520818371545 -0.061751645138 -467.527473387909 -0.006655016364 -467.529416547839 -0.001943159930 -467.529651844085 -0.000235296246 -467.529715327828 -0.000063483743 -467.529738560720 -0.000023232892 -467.529741987908 -0.000003427188 -467.529730461684 0.000011526223 -467.529730939245 -0.000000477560 -467.529731032246 -0.000000093001 -467.529731069066 -0.000000036820 -467.529731116763 -0.000000047697 -467.529731124197 -0.000000007434 -467.529731125200 -0.000000001003 -467.529731125286 -0.000000000086 -467.529731125303 -0.000000000018 -467.529731125 18 1.0434 4.616990476273e+02 -2.478903600707e+03 8.500809626234e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0434 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -467.420491783620 -467.464397448660 -0.043905665039 -467.524331582989 -0.059934134329 -467.530591243860 -0.006259660872 -467.532290031759 -0.001698787898 -467.532505167268 -0.000215135509 -467.532563419556 -0.000058252288 -467.532584082553 -0.000020662997 -467.532587074048 -0.000002991495 -467.532563339880 0.000023734168 -467.532563822691 -0.000000482811 -467.532563909938 -0.000000087246 -467.532563943184 -0.000000033246 -467.532563984611 -0.000000041427 -467.532563991746 -0.000000007134 -467.532563992887 -0.000000001141 -467.532563992981 -0.000000000094 -467.532563992997 -0.000000000016 -467.532563993 18 1.0432 4.617328204927e+02 -2.479626922368e+03 8.504142334887e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0432 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -467.426128775339 -467.469679869487 -0.043551094148 -467.527126855220 -0.057446985733 -467.533013347505 -0.005886492284 -467.534460343666 -0.001446996162 -467.534659906332 -0.000199562666 -467.534713246380 -0.000053340048 -467.534731377912 -0.000018131533 -467.534733926369 -0.000002548457 -467.534712185145 0.000021741224 -467.534712632955 -0.000000447810 -467.534712709564 -0.000000076609 -467.534712738220 -0.000000028657 -467.534712773689 -0.000000035469 -467.534712779960 -0.000000006270 -467.534712780933 -0.000000000974 -467.534712781021 -0.000000000088 -467.534712781039 -0.000000000018 -467.534712781 18 1.0429 4.617591806351e+02 -2.480155785969e+03 8.506557372478e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0429 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -467.431213208612 -467.474226414443 -0.043013205831 -467.529111270522 -0.054884856079 -467.534706148055 -0.005594877533 -467.535944716345 -0.001238568290 -467.536133221572 -0.000188505227 -467.536182370325 -0.000049148753 -467.536198338591 -0.000015968267 -467.536178184141 0.000020154450 -467.536178955529 -0.000000771388 -467.536179173983 -0.000000218454 -467.536179294512 -0.000000120529 -467.536179405311 -0.000000110799 -467.536179418134 -0.000000012823 -467.536179420487 -0.000000002353 -467.536179420788 -0.000000000301 -467.536179420827 -0.000000000039 -467.536179420835 -0.000000000009 -467.536179421 18 1.0429 4.617926574165e+02 -2.480533767257e+03 8.508195791247e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0429 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -467.433934291049 -467.476673950185 -0.042739659136 -467.530008437357 -0.053334487172 -467.535539985690 -0.005531548333 -467.536683630963 -0.001143645274 -467.536856073768 -0.000172442804 -467.536901363361 -0.000045289593 -467.536915938850 -0.000014575489 -467.536902617540 0.000013321309 -467.536903382399 -0.000000764859 -467.536903591838 -0.000000209438 -467.536903702965 -0.000000111128 -467.536903807985 -0.000000105020 -467.536903820929 -0.000000012944 -467.536903823051 -0.000000002122 -467.536903823296 -0.000000000245 -467.536903823328 -0.000000000032 -467.536903823337 -0.000000000009 -467.536903823 18 1.0422 4.617671033191e+02 -2.480360466335e+03 8.507473894322e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0422 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -467.434867438210 -467.477650254112 -0.042782815902 -467.531156892780 -0.053506638668 -467.536777964181 -0.005621071401 -467.537920211386 -0.001142247204 -467.538104888757 -0.000184677371 -467.538152215477 -0.000047326720 -467.538167343011 -0.000015127534 -467.538150063254 0.000017279757 -467.538150799256 -0.000000736002 -467.538151007746 -0.000000208491 -467.538151118509 -0.000000110762 -467.538151226495 -0.000000107986 -467.538151237292 -0.000000010797 -467.538151239067 -0.000000001775 -467.538151239307 -0.000000000240 -467.538151239336 -0.000000000030 -467.538151239345 -0.000000000009 -467.538151239 18 1.0428 4.617996831699e+02 -2.480371739559e+03 8.507311188373e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0428 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -467.432258711773 -467.475758955964 -0.043500244191 -467.531645404295 -0.055886448331 -467.537431116804 -0.005785712509 -467.538713684903 -0.001282568099 -467.538876303172 -0.000162618269 -467.538920623348 -0.000044320177 -467.538935790987 -0.000015167639 -467.538922784651 0.000013006337 -467.538923538250 -0.000000753599 -467.538923758912 -0.000000220662 -467.538923884779 -0.000000125867 -467.538924001657 -0.000000116878 -467.538924014856 -0.000000013199 -467.538924016520 -0.000000001664 -467.538924016714 -0.000000000193 -467.538924016748 -0.000000000034 -467.538924016750 -0.000000000003 -467.538924017 18 1.0424 4.617926165019e+02 -2.480007514248e+03 8.505558319985e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0424 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -467.428384564388 -467.472608329003 -0.044223764614 -467.531565200526 -0.058956871524 -467.537827409383 -0.006262208856 -467.539305072127 -0.001477662744 -467.539515544014 -0.000210471887 -467.539569245086 -0.000053701072 -467.539587785691 -0.000018540605 -467.539590599984 -0.000002814293 -467.539580004172 0.000010595812 -467.539580442231 -0.000000438059 -467.539580520776 -0.000000078545 -467.539580551826 -0.000000031050 -467.539580591108 -0.000000039282 -467.539580596513 -0.000000005405 -467.539580597176 -0.000000000664 -467.539580597234 -0.000000000057 -467.539580597255 -0.000000000021 -467.539580597249 0.000000000006 -467.539580597 19 1.0425 4.617901325678e+02 -2.479708324964e+03 8.504082684841e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0425 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -467.427736872097 -467.472219437814 -0.044482565717 -467.532327165056 -0.060107727242 -467.538585722376 -0.006258557320 -467.540157066251 -0.001571343876 -467.540334480916 -0.000177414665 -467.540384244832 -0.000049763915 -467.540402445439 -0.000018200607 -467.540405193202 -0.000002747763 -467.540387046965 0.000018146236 -467.540387475513 -0.000000428548 -467.540387556264 -0.000000080751 -467.540387588985 -0.000000032720 -467.540387630309 -0.000000041324 -467.540387635778 -0.000000005469 -467.540387636480 -0.000000000702 -467.540387636544 -0.000000000063 -467.540387636560 -0.000000000016 -467.540387636564 -0.000000000004 -467.540387637 19 1.0426 4.617795847191e+02 -2.479397970643e+03 8.502637441952e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0426 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -467.420945085376 -467.466087641509 -0.045142556134 -467.531563461815 -0.065475820305 -467.538733307583 -0.007169845768 -467.540817615654 -0.002084308071 -467.541007345483 -0.000189729828 -467.541062975887 -0.000055630405 -467.541085475889 -0.000022500002 -467.541089279151 -0.000003803262 -467.541066386599 0.000022892553 -467.541066868833 -0.000000482235 -467.541066972080 -0.000000103247 -467.541067014723 -0.000000042643 -467.541067067834 -0.000000053111 -467.541067073785 -0.000000005951 -467.541067074686 -0.000000000902 -467.541067074793 -0.000000000107 -467.541067074806 -0.000000000013 -467.541067074811 -0.000000000005 -467.541067075 19 1.0424 4.617880572075e+02 -2.479110939812e+03 8.501171069048e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0424 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -467.421237134678 -467.466534410104 -0.045297275426 -467.532022145581 -0.065487735478 -467.539266651735 -0.007244506153 -467.541325007573 -0.002058355839 -467.541534666929 -0.000209659356 -467.541592791069 -0.000058124140 -467.541615629864 -0.000022838795 -467.541619415209 -0.000003785345 -467.541589401499 0.000030013710 -467.541589887233 -0.000000485734 -467.541589988174 -0.000000100941 -467.541590029635 -0.000000041461 -467.541590079993 -0.000000050358 -467.541590085958 -0.000000005965 -467.541590086898 -0.000000000940 -467.541590086996 -0.000000000098 -467.541590087013 -0.000000000017 -467.541590087013 0.000000000000 -467.541590087 19 1.0425 4.617726787815e+02 -2.478771979544e+03 8.499606845889e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0425 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -467.418038913813 -467.463291981376 -0.045253067563 -467.531681456687 -0.068389475311 -467.539541677783 -0.007860221097 -467.542005376347 -0.002463698564 -467.542198486620 -0.000193110273 -467.542256984075 -0.000058497454 -467.542282437139 -0.000025453064 -467.542286828742 -0.000004391603 -467.542264295332 0.000022533410 -467.542264824473 -0.000000529140 -467.542264943821 -0.000000119348 -467.542264995138 -0.000000051316 -467.542265056904 -0.000000061767 -467.542265063583 -0.000000006678 -467.542265064665 -0.000000001082 -467.542265064785 -0.000000000120 -467.542265064808 -0.000000000023 -467.542265064813 -0.000000000005 -467.542265065 19 1.0427 4.617723924352e+02 -2.478586733834e+03 8.498681962310e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0427 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -467.313566754249 -467.358690787018 -0.045124032769 -467.413069616063 -0.054378829045 -467.421246742036 -0.008177125973 -467.423408728753 -0.002161986717 -467.425028994048 -0.001620265296 -467.425503353077 -0.000474359029 -467.425756702535 -0.000253349457 -467.425927819285 -0.000171116750 -467.426066128487 -0.000138309202 -467.426107650414 -0.000041521927 -467.426125979508 -0.000018329094 -467.426133344226 -0.000007364717 -467.426134747431 -0.000001403205 -467.426060487453 0.000074259978 -467.426060894105 -0.000000406652 -467.426060917315 -0.000000023210 -467.426060927540 -0.000000010225 -467.426060933296 -0.000000005756 -467.426060935634 -0.000000002339 -467.426060937266 -0.000000001631 -467.426060938577 -0.000000001311 -467.426060939933 -0.000000001356 -467.426060940759 -0.000000000825 -467.426060941075 -0.000000000316 -467.426060941188 -0.000000000114 -467.426060941239 -0.000000000051 -467.426060941234 0.000000000005 -467.426060941 28 0.3802 4.617004279155e+02 -2.475927676430e+03 8.486703051259e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.3802 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -467.310010028430 -467.356785516112 -0.046775487682 -467.415634821211 -0.058849305099 -467.424181675393 -0.008546854182 -467.426894294604 -0.002712619211 -467.428650033397 -0.001755738793 -467.429247905158 -0.000597871761 -467.429678249340 -0.000430344181 -467.430022447702 -0.000344198363 -467.430285101013 -0.000262653311 -467.430378104572 -0.000093003559 -467.430435769892 -0.000057665319 -467.430463121439 -0.000027351547 -467.430468114595 -0.000004993156 -467.430469109392 -0.000000994798 -467.430376512928 0.000092596464 -467.430376834573 -0.000000321644 -467.430376842709 -0.000000008137 -467.430376846284 -0.000000003574 -467.430376847369 -0.000000001085 -467.430376847987 -0.000000000618 -467.430376848450 -0.000000000463 -467.430376848700 -0.000000000250 -467.430376848743 -0.000000000042 -467.430376848770 -0.000000000028 -467.430376848780 -0.000000000010 -467.430376848812 -0.000000000032 -467.430376848847 -0.000000000035 -467.430376848893 -0.000000000045 -467.430376848910 -0.000000000017 -467.430376848915 -0.000000000005 -467.430376849 31 0.1801 4.617182433043e+02 -2.476332262081e+03 8.488551794944e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.1801 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -467.308345188565 -467.356673112027 -0.048327923462 -467.419901034381 -0.063227922354 -467.428455116111 -0.008554081730 -467.431770059663 -0.003314943552 -467.433346620649 -0.001576560986 -467.434077473865 -0.000730853216 -467.434756572476 -0.000679098610 -467.435252496855 -0.000495924380 -467.435622426540 -0.000369929685 -467.435778981716 -0.000156555175 -467.435887135951 -0.000108154236 -467.435960804603 -0.000073668651 -467.435979875749 -0.000019071146 -467.435988545668 -0.000008669919 -467.435992788536 -0.000004242868 -467.435995196689 -0.000002408153 -467.435997910985 -0.000002714296 -467.436000117134 -0.000002206149 -467.436000905724 -0.000000788590 -467.436001514758 -0.000000609033 -467.435920335895 0.000081178863 -467.435920664964 -0.000000329069 -467.435920673105 -0.000000008141 -467.435920675309 -0.000000002204 -467.435920676321 -0.000000001012 -467.435920676974 -0.000000000653 -467.435920677677 -0.000000000703 -467.435920678637 -0.000000000960 -467.435920679335 -0.000000000698 -467.435920680073 -0.000000000738 -467.435920680634 -0.000000000561 -467.435920681757 -0.000000001123 -467.435920684854 -0.000000003097 -467.435920699589 -0.000000014735 -467.435920732461 -0.000000032872 -467.435920763281 -0.000000030820 -467.435920764487 -0.000000001206 -467.435920765302 -0.000000000815 -467.435920765325 -0.000000000023 -467.435920765328 -0.000000000003 -467.435920765331 -0.000000000003 -467.435920765323 0.000000000008 -467.435920765 43 0.0112 4.617447176737e+02 -2.476781130726e+03 8.490592037621e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0112 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -467.307627249267 -467.357361657879 -0.049734408612 -467.424295064963 -0.066933407083 -467.432884801450 -0.008589736487 -467.436740324309 -0.003855522859 -467.438162128941 -0.001421804632 -467.439067192539 -0.000905063598 -467.440068580095 -0.001001387556 -467.440732529932 -0.000663949837 -467.441172516477 -0.000439986545 -467.441378521547 -0.000206005070 -467.441521024584 -0.000142503037 -467.441607072276 -0.000086047692 -467.441630330869 -0.000023258593 -467.441637094583 -0.000006763714 -467.441639375089 -0.000002280506 -467.441639594101 -0.000000219012 -467.441556733160 0.000082860941 -467.441557091936 -0.000000358776 -467.441557101889 -0.000000009953 -467.441557104787 -0.000000002898 -467.441557106133 -0.000000001346 -467.441557107035 -0.000000000902 -467.441557107959 -0.000000000924 -467.441557109610 -0.000000001651 -467.441557112760 -0.000000003150 -467.441557119691 -0.000000006930 -467.441557128064 -0.000000008374 -467.441557133093 -0.000000005028 -467.441557133947 -0.000000000854 -467.441557134059 -0.000000000112 -467.441557134081 -0.000000000023 -467.441557134093 -0.000000000012 -467.441557134092 0.000000000001 -467.441557134 34 0.0000 4.617945320691e+02 -2.477230935441e+03 8.492536200785e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -467.308765768182 -467.359315053157 -0.050549284975 -467.428491799568 -0.069176746410 -467.437129138580 -0.008637339012 -467.441314333158 -0.004185194578 -467.442755318233 -0.001440985075 -467.443820192720 -0.001064874487 -467.445105694649 -0.001285501929 -467.445906223869 -0.000800529219 -467.446374943652 -0.000468719783 -467.446598951170 -0.000224007518 -467.446703992784 -0.000105041614 -467.446736600837 -0.000032608053 -467.446740913218 -0.000004312381 -467.446741273022 -0.000000359804 -467.446741257043 0.000000015979 -467.446675451429 0.000065805614 -467.446675800757 -0.000000349327 -467.446675807900 -0.000000007144 -467.446675809041 -0.000000001141 -467.446675809483 -0.000000000442 -467.446675809693 -0.000000000210 -467.446675809932 -0.000000000239 -467.446675810353 -0.000000000421 -467.446675810916 -0.000000000563 -467.446675811703 -0.000000000787 -467.446675812428 -0.000000000725 -467.446675812981 -0.000000000553 -467.446675813221 -0.000000000241 -467.446675813280 -0.000000000058 -467.446675813287 -0.000000000008 -467.446675813290 -0.000000000003 -467.446675813 32 -0.0000 4.618400973589e+02 -2.477484546690e+03 8.493528086730e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -467.309377502856 -467.360700048187 -0.051322545331 -467.431818530694 -0.071118482507 -467.440569944429 -0.008751413735 -467.444977409806 -0.004407465378 -467.446635444651 -0.001658034844 -467.447906231544 -0.001270786893 -467.449355619224 -0.001449387680 -467.450228394433 -0.000872775209 -467.450737050332 -0.000508655899 -467.450935462484 -0.000198412151 -467.451029254504 -0.000093792020 -467.451047360925 -0.000018106421 -467.451047994598 -0.000000633674 -467.450974579815 0.000073414783 -467.450974945098 -0.000000365283 -467.450974953877 -0.000000008779 -467.450974961697 -0.000000007820 -467.450974964371 -0.000000002674 -467.450974966145 -0.000000001774 -467.450974968418 -0.000000002273 -467.450974970878 -0.000000002460 -467.450974973494 -0.000000002616 -467.450974976586 -0.000000003092 -467.450974978966 -0.000000002381 -467.450974980640 -0.000000001674 -467.450974981342 -0.000000000701 -467.450974981421 -0.000000000079 -467.450974981426 -0.000000000005 -467.450974981 29 -0.0000 4.618775930626e+02 -2.477521643830e+03 8.493477245861e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -467.309466897529 -467.361464093365 -0.051997195836 -467.433968047378 -0.072503954014 -467.443120231537 -0.009152184158 -467.447728042007 -0.004607810470 -467.449627422928 -0.001899380921 -467.451083760898 -0.001456337970 -467.452675648086 -0.001591887188 -467.453574977208 -0.000899329121 -467.454091141144 -0.000516163936 -467.454276264842 -0.000185123698 -467.454337456667 -0.000061191825 -467.454343492696 -0.000006036029 -467.454271986867 0.000071505830 -467.454272346663 -0.000000359796 -467.454272364767 -0.000000018104 -467.454272372252 -0.000000007485 -467.454272379339 -0.000000007087 -467.454272385132 -0.000000005793 -467.454272393253 -0.000000008120 -467.454272398275 -0.000000005022 -467.454272403315 -0.000000005040 -467.454272408086 -0.000000004771 -467.454272412209 -0.000000004122 -467.454272414613 -0.000000002404 -467.454272415069 -0.000000000457 -467.454272415105 -0.000000000036 -467.454272415099 0.000000000007 -467.454272415 28 -0.0000 4.619142525506e+02 -2.477276917322e+03 8.492023745336e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -467.306238641579 -467.359597731064 -0.053359089485 -467.434844794307 -0.075247063243 -467.444505564024 -0.009660769716 -467.449409602991 -0.004904038967 -467.451525920027 -0.002116317036 -467.453189086623 -0.001663166596 -467.454887333211 -0.001698246588 -467.455818839668 -0.000931506457 -467.456308273021 -0.000489433353 -467.456445600959 -0.000137327937 -467.456479014720 -0.000033413761 -467.456480732400 -0.000001717680 -467.456420646281 0.000060086119 -467.456421026450 -0.000000380169 -467.456421043686 -0.000000017236 -467.456421051310 -0.000000007624 -467.456421058242 -0.000000006932 -467.456421064017 -0.000000005775 -467.456421068743 -0.000000004726 -467.456421070384 -0.000000001641 -467.456421071336 -0.000000000952 -467.456421072717 -0.000000001380 -467.456421074315 -0.000000001599 -467.456421075117 -0.000000000801 -467.456421075256 -0.000000000139 -467.456421075267 -0.000000000012 -467.456421075268 -0.000000000000 -467.456421075 28 -0.0000 4.619112586083e+02 -2.476450171417e+03 8.487868583483e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -467.306752770432 -467.360293970329 -0.053541199898 -467.436062515755 -0.075768545425 -467.445886393134 -0.009823877379 -467.450942341424 -0.005055948290 -467.453186273773 -0.002243932349 -467.454935057729 -0.001748783956 -467.456715438139 -0.001780380409 -467.457626317088 -0.000910878949 -467.458063478402 -0.000437161314 -467.458197520954 -0.000134042552 -467.458217966982 -0.000020446028 -467.458220538414 -0.000002571432 -467.458180727138 0.000039811276 -467.458181109222 -0.000000382084 -467.458181127735 -0.000000018514 -467.458181137638 -0.000000009903 -467.458181145801 -0.000000008162 -467.458181151636 -0.000000005835 -467.458181155308 -0.000000003672 -467.458181155963 -0.000000000655 -467.458181156291 -0.000000000328 -467.458181156778 -0.000000000487 -467.458181157412 -0.000000000634 -467.458181157883 -0.000000000471 -467.458181157972 -0.000000000089 -467.458181157977 -0.000000000005 -467.458181158 27 0.0000 4.619435457194e+02 -2.475507228566e+03 8.482962768478e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -467.305327721227 -467.359608041095 -0.054280319868 -467.437048640347 -0.077440599252 -467.447039318577 -0.009990678230 -467.452279727288 -0.005240408711 -467.454592370558 -0.002312643270 -467.456430168234 -0.001837797676 -467.458244306938 -0.001814138704 -467.459149295691 -0.000904988753 -467.459566268014 -0.000416972323 -467.459667450201 -0.000101182187 -467.459681213384 -0.000013763183 -467.459682147914 -0.000000934530 -467.459644319986 0.000037827928 -467.459644698503 -0.000000378517 -467.459644718737 -0.000000020234 -467.459644730844 -0.000000012106 -467.459644739854 -0.000000009010 -467.459644746204 -0.000000006350 -467.459644749810 -0.000000003606 -467.459644750305 -0.000000000495 -467.459644750486 -0.000000000181 -467.459644750743 -0.000000000257 -467.459644751103 -0.000000000360 -467.459644751407 -0.000000000304 -467.459644751452 -0.000000000045 -467.459644751464 -0.000000000012 -467.459644751 27 0.0000 4.619100860856e+02 -2.473683941294e+03 8.474026998535e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -467.304805683657 -467.359508622267 -0.054702938609 -467.437895641420 -0.078387019154 -467.448048810043 -0.010153168623 -467.453448991131 -0.005400181088 -467.455843028487 -0.002394037356 -467.457764827718 -0.001921799231 -467.459590149117 -0.001825321399 -467.460502148706 -0.000911999589 -467.460887019779 -0.000384871073 -467.460968400202 -0.000081380423 -467.460978225443 -0.000009825241 -467.460940007155 0.000038218288 -467.460940482710 -0.000000475556 -467.460940510482 -0.000000027771 -467.460940550877 -0.000000040395 -467.460940563462 -0.000000012585 -467.460940571728 -0.000000008266 -467.460940576371 -0.000000004643 -467.460940576855 -0.000000000484 -467.460940576985 -0.000000000130 -467.460940577004 -0.000000000019 -467.460940577024 -0.000000000020 -467.460940577037 -0.000000000013 -467.460940577050 -0.000000000013 -467.460940577065 -0.000000000015 -467.460940577059 0.000000000006 -467.460940577 27 -0.0000 4.619124475452e+02 -2.472176907648e+03 8.466471521513e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -467.304860062253 -467.359828702307 -0.054968640054 -467.438848142102 -0.079019439796 -467.449065563296 -0.010217421194 -467.454559067482 -0.005493504186 -467.456968534077 -0.002409466595 -467.458906288507 -0.001937754430 -467.460736411185 -0.001830122678 -467.461650709198 -0.000914298012 -467.462027582324 -0.000376873127 -467.462098561998 -0.000070979674 -467.462106841769 -0.000008279771 -467.462063860726 0.000042981044 -467.462064256903 -0.000000396178 -467.462064283604 -0.000000026700 -467.462064309358 -0.000000025754 -467.462064322709 -0.000000013351 -467.462064331993 -0.000000009284 -467.462064336240 -0.000000004246 -467.462064336577 -0.000000000337 -467.462064336682 -0.000000000106 -467.462064336759 -0.000000000077 -467.462064336829 -0.000000000070 -467.462064336941 -0.000000000111 -467.462064337005 -0.000000000065 -467.462064337023 -0.000000000018 -467.462064337021 0.000000000002 -467.462064337 27 -0.0000 4.619005338107e+02 -2.470393872275e+03 8.457634652034e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -467.305459092668 -467.360467607828 -0.055008515160 -467.439710512999 -0.079242905170 -467.449951940389 -0.010241427390 -467.455523324645 -0.005571384256 -467.457958332116 -0.002435007471 -467.459931400419 -0.001973068303 -467.461770163531 -0.001838763112 -467.462680425515 -0.000910261983 -467.463047175084 -0.000366749569 -467.463115587059 -0.000068411975 -467.463122538030 -0.000006950971 -467.463088499126 0.000034038904 -467.463088880656 -0.000000381530 -467.463088900090 -0.000000019435 -467.463088929080 -0.000000028990 -467.463088938725 -0.000000009645 -467.463088945404 -0.000000006678 -467.463088948871 -0.000000003467 -467.463088949175 -0.000000000304 -467.463088949250 -0.000000000075 -467.463088949271 -0.000000000021 -467.463088949293 -0.000000000022 -467.463088949311 -0.000000000018 -467.463088949327 -0.000000000017 -467.463088949336 -0.000000000009 -467.463088949340 -0.000000000004 -467.463088949 27 -0.0000 4.618906797710e+02 -2.468804183135e+03 8.449735200954e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -467.305721455989 -467.360932328021 -0.055210872032 -467.440623523470 -0.079691195449 -467.450894463382 -0.010270939911 -467.456527400088 -0.005632936707 -467.458955327040 -0.002427926952 -467.460930436048 -0.001975109008 -467.462771760705 -0.001841324657 -467.463667175491 -0.000895414785 -467.464028299192 -0.000361123702 -467.464096958167 -0.000068658975 -467.464102710935 -0.000005752769 -467.464072052302 0.000030658633 -467.464072429468 -0.000000377166 -467.464072453014 -0.000000023546 -467.464072477754 -0.000000024740 -467.464072489773 -0.000000012020 -467.464072498341 -0.000000008568 -467.464072501573 -0.000000003231 -467.464072501838 -0.000000000265 -467.464072501875 -0.000000000038 -467.464072501889 -0.000000000013 -467.464072501898 -0.000000000010 -467.464072501917 -0.000000000019 -467.464072501932 -0.000000000015 -467.464072501940 -0.000000000008 -467.464072501934 0.000000000006 -467.464072502 27 -0.0000 4.618833963478e+02 -2.467095861575e+03 8.441252250768e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -467.306752172361 -467.361874838153 -0.055122665792 -467.441503808126 -0.079628969972 -467.451779650295 -0.010275842170 -467.457457524804 -0.005677874508 -467.459898233089 -0.002440708286 -467.461890516576 -0.001992283487 -467.463738966192 -0.001848449616 -467.464632043001 -0.000893076809 -467.464991596223 -0.000359553222 -467.465057641560 -0.000066045337 -467.465063272173 -0.000005630613 -467.465035187357 0.000028084816 -467.465035529223 -0.000000341866 -467.465035545933 -0.000000016710 -467.465035572653 -0.000000026720 -467.465035581634 -0.000000008981 -467.465035588638 -0.000000007004 -467.465035591473 -0.000000002835 -467.465035591754 -0.000000000281 -467.465035591807 -0.000000000053 -467.465035591832 -0.000000000025 -467.465035591862 -0.000000000030 -467.465035591906 -0.000000000043 -467.465035591931 -0.000000000025 -467.465035591934 -0.000000000003 -467.465035592 26 0.0000 4.618807001716e+02 -2.465474017008e+03 8.433164806888e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -467.307435209909 -467.362592752509 -0.055157542601 -467.442346116304 -0.079753363794 -467.452621705720 -0.010275589417 -467.458342449411 -0.005720743691 -467.460779122349 -0.002436672937 -467.462781389185 -0.002002266837 -467.464615858369 -0.001834469183 -467.465506521595 -0.000890663226 -467.465861444242 -0.000354922648 -467.465925846107 -0.000064401865 -467.465931822976 -0.000005976869 -467.465912042856 0.000019780120 -467.465912389521 -0.000000346664 -467.465912412795 -0.000000023274 -467.465912427458 -0.000000014663 -467.465912437286 -0.000000009828 -467.465912445318 -0.000000008031 -467.465912448303 -0.000000002985 -467.465912448477 -0.000000000174 -467.465912448487 -0.000000000010 -467.465912448496 -0.000000000009 -467.465912448 22 0.0000 4.618662470869e+02 -2.463652474971e+03 8.424146678435e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -467.308491829235 -467.363531426169 -0.055039596934 -467.443149326445 -0.079617900275 -467.453414243830 -0.010264917386 -467.459163255415 -0.005749011585 -467.461601056183 -0.002437800767 -467.463610012036 -0.002008955854 -467.465440032327 -0.001830020291 -467.466331779373 -0.000891747046 -467.466685480901 -0.000353701528 -467.466748888558 -0.000063407657 -467.466755006455 -0.000006117897 -467.466738693404 0.000016313051 -467.466739033838 -0.000000340434 -467.466739056101 -0.000000022263 -467.466739068543 -0.000000012443 -467.466739077249 -0.000000008705 -467.466739084365 -0.000000007116 -467.466739087332 -0.000000002968 -467.466739087507 -0.000000000174 -467.466739087529 -0.000000000022 -467.466739087538 -0.000000000009 -467.466739087541 -0.000000000003 -467.466739087549 -0.000000000008 -467.466739087554 -0.000000000005 -467.466739087556 -0.000000000002 -467.466739087562 -0.000000000006 -467.466739088 27 -0.0000 4.618652475336e+02 -2.461931533464e+03 8.415558157140e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -467.309100231625 -467.364162872625 -0.055062641000 -467.443855992803 -0.079693120178 -467.454142448363 -0.010286455560 -467.459932811983 -0.005790363620 -467.462368371213 -0.002435559230 -467.464389170156 -0.002020798943 -467.466214099617 -0.001824929461 -467.467095920796 -0.000881821179 -467.467451887888 -0.000355967092 -467.467514150775 -0.000062262886 -467.467519816121 -0.000005665346 -467.467505686000 0.000014130120 -467.467506018208 -0.000000332208 -467.467506039050 -0.000000020842 -467.467506058508 -0.000000019458 -467.467506068223 -0.000000009714 -467.467506076846 -0.000000008624 -467.467506080115 -0.000000003269 -467.467506080277 -0.000000000162 -467.467506080302 -0.000000000025 -467.467506080310 -0.000000000008 -467.467506080 22 0.0000 4.618531068532e+02 -2.460132696308e+03 8.406637657974e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -467.310085923032 -467.365032175912 -0.054946252880 -467.444595773599 -0.079563597687 -467.454863797786 -0.010268024188 -467.460669753018 -0.005805955232 -467.463096923607 -0.002427170589 -467.465110794526 -0.002013870920 -467.466935855909 -0.001825061382 -467.467813626575 -0.000877770667 -467.468180913128 -0.000367286553 -467.468243103505 -0.000062190377 -467.468248678865 -0.000005575360 -467.468229128604 0.000019550260 -467.468229449128 -0.000000320523 -467.468229467319 -0.000000018191 -467.468229485886 -0.000000018567 -467.468229493929 -0.000000008043 -467.468229501183 -0.000000007254 -467.468229504383 -0.000000003199 -467.468229504561 -0.000000000178 -467.468229504591 -0.000000000030 -467.468229504601 -0.000000000010 -467.468229505 22 0.0000 4.618481767166e+02 -2.458336127575e+03 8.397690385875e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -467.310620779261 -467.365576117895 -0.054955338634 -467.445179686671 -0.079603568777 -467.455502263808 -0.010322577136 -467.461351697021 -0.005849433214 -467.463779297948 -0.002427600927 -467.465798353718 -0.002019055770 -467.467613559671 -0.001815205953 -467.468487961353 -0.000874401682 -467.468857584657 -0.000369623305 -467.468919064580 -0.000061479922 -467.468924634244 -0.000005569664 -467.468903336924 0.000021297320 -467.468903662418 -0.000000325494 -467.468903685726 -0.000000023308 -467.468903697495 -0.000000011769 -467.468903707336 -0.000000009842 -467.468903714478 -0.000000007141 -467.468903717386 -0.000000002909 -467.468903717530 -0.000000000144 -467.468903717541 -0.000000000011 -467.468903718 21 0.0000 4.618416214853e+02 -2.456598153789e+03 8.389041309458e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -467.311627752064 -467.366434151153 -0.054806399089 -467.445867029688 -0.079432878535 -467.456139693073 -0.010272663385 -467.462001480397 -0.005861787324 -467.464418751115 -0.002417270718 -467.466427739037 -0.002008987922 -467.468241604912 -0.001813865876 -467.469124669996 -0.000883065083 -467.469490428172 -0.000365758176 -467.469551489854 -0.000061061682 -467.469557060381 -0.000005570527 -467.469537775045 0.000019285336 -467.469538078387 -0.000000303342 -467.469538098794 -0.000000020407 -467.469538108478 -0.000000009684 -467.469538117527 -0.000000009049 -467.469538123231 -0.000000005704 -467.469538124765 -0.000000001534 -467.469538124889 -0.000000000124 -467.469538124895 -0.000000000005 -467.469538125 21 0.0000 4.618338444157e+02 -2.454739353335e+03 8.379797231791e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -467.311974276631 -467.366812634293 -0.054838357661 -467.446413952973 -0.079601318680 -467.456669643948 -0.010255690975 -467.462593190815 -0.005923546868 -467.465015391186 -0.002422200371 -467.467031951473 -0.002016560287 -467.468843252638 -0.001811301164 -467.469720923903 -0.000877671265 -467.470074840178 -0.000353916275 -467.470135749876 -0.000060909698 -467.470141074142 -0.000005324266 -467.470124914345 0.000016159798 -467.470125217874 -0.000000303530 -467.470125240202 -0.000000022328 -467.470125251004 -0.000000010803 -467.470125260748 -0.000000009744 -467.470125266800 -0.000000006052 -467.470125269392 -0.000000002592 -467.470125269548 -0.000000000156 -467.470125269553 -0.000000000005 -467.470125269562 -0.000000000009 -467.470125270 22 0.0000 4.618303485784e+02 -2.453066271662e+03 8.371456768274e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -467.312953539781 -467.367631760909 -0.054678221129 -467.447079528525 -0.079447767616 -467.457235680889 -0.010156152364 -467.463160117365 -0.005924436476 -467.465567626043 -0.002407508678 -467.467570602016 -0.002002975973 -467.469381567914 -0.001810965899 -467.470259630944 -0.000878063029 -467.470615672298 -0.000356041354 -467.470679431785 -0.000063759488 -467.470684794070 -0.000005362285 -467.470669502476 0.000015291594 -467.470669787241 -0.000000284765 -467.470669803513 -0.000000016272 -467.470669813919 -0.000000010406 -467.470669819580 -0.000000005661 -467.470669824391 -0.000000004811 -467.470669827081 -0.000000002690 -467.470669827282 -0.000000000200 -467.470669827288 -0.000000000006 -467.470669827 21 0.0000 4.618195763761e+02 -2.451175945799e+03 8.362068398498e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -467.313277736956 -467.367974409042 -0.054696672086 -467.447535853865 -0.079561444824 -467.457700083094 -0.010164229229 -467.463674540914 -0.005974457820 -467.466087155635 -0.002412614721 -467.468096910855 -0.002009755220 -467.469895065996 -0.001798155141 -467.470763232926 -0.000868166930 -467.471117402610 -0.000354169684 -467.471181565775 -0.000064163165 -467.471187058450 -0.000005492675 -467.471173788795 0.000013269655 -467.471174081006 -0.000000292211 -467.471174100312 -0.000000019305 -467.471174109673 -0.000000009361 -467.471174118046 -0.000000008373 -467.471174123516 -0.000000005470 -467.471174125136 -0.000000001620 -467.471174125276 -0.000000000140 -467.471174125288 -0.000000000012 -467.471174125 21 0.0000 4.618179149523e+02 -2.449570201749e+03 8.354055551686e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -467.314057920045 -467.368635445502 -0.054577525457 -467.448092156618 -0.079456711116 -467.458186011438 -0.010093854820 -467.464161033636 -0.005975022198 -467.466564036899 -0.002403003263 -467.468557391535 -0.001993354636 -467.470354607480 -0.001797215945 -467.471225117291 -0.000870509811 -467.471584741835 -0.000359624544 -467.471648770650 -0.000064028815 -467.471654523228 -0.000005752579 -467.471648421370 0.000006101858 -467.471648710541 -0.000000289171 -467.471648723497 -0.000000012956 -467.471648739787 -0.000000016290 -467.471648744593 -0.000000004806 -467.471648748952 -0.000000004360 -467.471648751303 -0.000000002350 -467.471648751615 -0.000000000312 -467.471648751650 -0.000000000036 -467.471648751653 -0.000000000002 -467.471648752 22 0.0000 4.618094791854e+02 -2.447728102799e+03 8.344891653714e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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