Gaussian 16 2-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 30 30 (5D, 7F) def2SVP 168.14979999999997 0 1 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;14;15;18;21;24;5;8;9;10;16;17;19;20;22;23;25;26;27;28;29;30/rA:30nC0C0C0C0H0C0C0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2515,.0267,0;1.8514,-1.2242,0;1.8182,1.1792,-.0001;3.2514,-1.1547,0;1.334,-2.1862,.0001;3.2102,1.2907,-.0001;3.9189,.0808,-.0001;3.8309,-2.0816,.0001;3.749,2.2436,-.0002;5.0125,.0946,-.0001;-.8191,-.0089,0;-1.016,-.7745,-1.3385;-1.0159,-.7744,1.3386;-.9949,1.53,0;-2.5603,-.7268,-1.3198;-.595,-1.7894,-1.3045;-.5463,-.2462,-2.1812;-2.5602,-.7267,1.32;-.595,-1.7893,1.3046;-.5462,-.2461,2.1812;-2.5449,1.5477,-.0001;-.5146,1.9719,-.8861;-.5147,1.972,.886;-2.5345,.0359,0;-3.0176,-.1634,-2.1462;-3.0556,-1.7069,-1.2541;-3.0556,-1.7067,1.2544;-3.0174,-.1631,2.1463;-3.0014,1.9957,-.8938;-3.0015,1.9958,.8937; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9716111.1.houk_pod_xgold.q/Gau-31719.inp" -scrdir="/work/9716111.1.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 L-TS-benzyne-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 1 12 12 1 1 1 12 12 12 12 12 1 1 12 1 1 12 1 1 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 0 0 1 1 1 0 0 0 0 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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. -10.30878 -10.30694 -10.30591 -10.30505 -10.29971 -10.29855 -10.29331 -10.28897 -10.25998 -1.01106 -0.93791 -0.86504 -0.86315 -0.82866 -0.81828 -0.79333 -0.70681 -0.70565 -0.69374 -0.67542 -0.64914 -0.58791 -0.58762 -0.58262 -0.55474 -0.53259 -0.52435 -0.52003 -0.51988 -0.51193 -0.50689 -0.47812 -0.47510 -0.45639 -0.45123 -0.44220 -0.42825 -0.42576 -0.41998 -0.38227 -0.38160 -0.33162 -0.31761 -0.31435 -0.25649 0.00497 0.06752 0.09710 0.11898 0.13294 0.14135 0.14948 0.17105 0.17210 0.17547 0.18477 0.20008 0.20493 0.21130 0.21741 0.21961 0.23860 0.24944 0.25211 0.26577 0.27727 0.29239 0.29609 0.30496 0.30901 0.31391 0.31489 0.36684 0.38187 0.38679 0.42134 0.42498 0.43250 0.43521 0.44002 0.45069 0.45947 0.47359 0.49871 0.51292 0.52156 0.54468 0.55516 0.56159 0.56623 0.57842 0.58491 0.59013 0.62391 0.62638 0.63303 0.63920 0.65250 0.65683 0.66597 0.66876 0.67685 0.69691 0.69915 0.70537 0.70734 0.71513 0.72724 0.72849 0.72980 0.74250 0.74838 0.75477 0.75913 0.76985 0.77879 0.78088 0.78280 0.78947 0.80130 0.81381 0.81425 0.82457 0.82654 0.83972 0.84227 0.85250 0.85662 0.86337 0.86631 0.87083 0.89061 0.89277 0.90618 0.92858 0.98852 0.98854 0.99387 1.05783 1.08971 1.13302 1.13795 1.16901 1.17498 1.22776 1.25597 1.26818 1.28464 1.28510 1.29600 1.30547 1.32382 1.35191 1.35276 1.36942 1.37675 1.39057 1.43009 1.43656 1.51547 1.53556 1.55657 1.55860 1.57553 1.57844 1.64756 1.65295 1.68979 1.70416 1.70937 1.73841 1.77427 1.78847 1.79187 1.79994 1.80770 1.82251 1.82840 1.83173 1.83392 1.83929 1.84221 1.85207 1.86802 1.87310 1.88114 1.88872 1.89309 1.90337 1.90401 1.91273 1.91509 1.92883 1.94280 1.95930 1.98454 1.98467 1.99036 2.02691 2.02855 2.05344 2.05436 2.07323 2.08338 2.08996 2.10438 2.12587 2.13717 2.14684 2.15441 2.17282 2.17306 2.19308 2.19808 2.22939 2.24946 2.25339 2.28152 2.30059 2.31115 2.33150 2.35480 2.37223 2.37325 2.39603 2.39725 2.41028 2.42851 2.42950 2.43571 2.45798 2.46151 2.47726 2.48469 2.52755 2.52964 2.57369 2.61718 2.63683 2.65894 2.68152 2.69243 2.69931 2.76772 2.77225 2.80277 2.81624 2.82610 2.82767 2.86358 2.91341 2.91899 2.93165 2.93887 2.94595 2.96568 2.97376 2.98687 3.00355 3.01488 3.03248 3.03990 3.04107 3.12817 3.13642 3.15138 3.19313 3.22342 3.22788 3.27985 3.67698 -10.33839 -10.31309 -10.31160 -10.31155 -10.30882 -10.30878 -10.30694 -10.30591 -10.30505 -10.29971 -10.29855 -10.29331 -10.28897 -10.25998 -1.01106 -0.93791 -0.86504 -0.86315 -0.82866 -0.81828 -0.79333 -0.70681 -0.70565 -0.69374 -0.67542 -0.64914 -0.58791 -0.58762 -0.58262 -0.55474 -0.53259 -0.52435 -0.52003 -0.51988 -0.51193 -0.50689 -0.47812 -0.47510 -0.45639 -0.45123 -0.44220 -0.42825 -0.42576 -0.41998 -0.38227 -0.38160 -0.33162 -0.31761 -0.31435 -0.25649 0.00497 0.06752 0.09710 0.11898 0.13294 0.14135 0.14948 0.17105 0.17210 0.17547 0.18477 0.20008 0.20493 0.21130 0.21741 0.21961 0.23860 0.24944 0.25211 0.26577 0.27727 0.29239 0.29609 0.30496 0.30901 0.31391 0.31489 0.36684 0.38187 0.38679 0.42134 0.42498 0.43250 0.43521 0.44002 0.45069 0.45947 0.47359 0.49871 0.51292 0.52156 0.54468 0.55516 0.56159 0.56623 0.57842 0.58491 0.59013 0.62391 0.62638 0.63303 0.63920 0.65250 0.65683 0.66597 0.66876 0.67685 0.69691 0.69915 0.70537 0.70734 0.71513 0.72724 0.72849 0.72980 0.74250 0.74838 0.75477 0.75913 0.76985 0.77879 0.78088 0.78280 0.78947 0.80130 0.81381 0.81425 0.82457 0.82654 0.83972 0.84227 0.85250 0.85662 0.86337 0.86631 0.87083 0.89061 0.89277 0.90618 0.92858 0.98852 0.98854 0.99387 1.05783 1.08971 1.13302 1.13795 1.16901 1.17498 1.22776 1.25597 1.26818 1.28464 1.28510 1.29600 1.30547 1.32382 1.35191 1.35276 1.36942 1.37675 1.39057 1.43009 1.43656 1.51547 1.53556 1.55657 1.55860 1.57553 1.57844 1.64756 1.65295 1.68979 1.70416 1.70937 1.73841 1.77427 1.78847 1.79187 1.79994 1.80770 1.82251 1.82840 1.83173 1.83392 1.83929 1.84221 1.85207 1.86802 1.87310 1.88114 1.88872 1.89309 1.90337 1.90401 1.91273 1.91509 1.92883 1.94280 1.95930 1.98454 1.98467 1.99036 2.02691 2.02855 2.05344 2.05436 2.07323 2.08338 2.08996 2.10438 2.12587 2.13717 2.14684 2.15441 2.17282 2.17306 2.19308 2.19808 2.22939 2.24946 2.25339 2.28152 2.30059 2.31115 2.33150 2.35480 2.37223 2.37325 2.39603 2.39725 2.41028 2.42851 2.42950 2.43571 2.45798 2.46151 2.47726 2.48469 2.52755 2.52964 2.57369 2.61718 2.63683 2.65894 2.68152 2.69243 2.69931 2.76772 2.77225 2.80277 2.81624 2.82610 2.82767 2.86358 2.91341 2.91899 2.93165 2.93887 2.94595 2.96568 2.97376 2.98687 3.00355 3.01488 3.03248 3.03990 3.04107 3.12817 3.13642 3.15138 3.19313 3.22342 3.22788 3.27985 3.67698 -2.9561 -1.4648 0.0001 3.2991 -81.0128 -82.2385 -85.2929 -2.0078 0.0001 -0.0001 1.8353 0.6096 -2.4448 -2.0078 0.0001 -0.0001 7.5104 -12.3365 0.0003 -2.6313 -2.0508 -0.0003 -16.2282 2.8981 0.0009 -0.0006 -2764.8087 -665.0726 -430.2306 -2.0702 0.0143 -7.3588 0.0050 0.0186 0.0070 -560.7715 -575.7558 -189.0324 -0.0010 0.0042 -7.2527 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;14;15;18;21;24;5;8;9;10;16;17;19;20;22;23;25;26;27;28;29;30/rA:30nC0C0C0C0H0C0C0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0488,.0031,0;1.8013,-1.1878,0;1.804,1.1596,-.0001;3.1951,-1.1649,0;1.285,-2.1519,.0001;3.1787,1.2504,-.0001;3.891,.0458,-.0001;3.7475,-2.1069,.0001;3.6976,2.2128,-.0002;4.9837,.0553,-.0001;-.4712,.0079,0;-1.0153,-.714,-1.26;-1.0153,-.7139,1.26;-1.016,1.4535,0;-2.5806,-.7153,-1.2484;-.628,-1.744,-1.293;-.6269,-.2048,-2.1555;-2.5806,-.7151,1.2485;-.6281,-1.744,1.2931;-.6268,-.2047,2.1555;-2.5819,1.4458,-.0001;-.6274,1.9858,-.8825;-.6274,1.9858,.8824;-2.9979,.0045,0;-2.9734,-.2139,-2.147;-2.9631,-1.7484,-1.2565;-2.9632,-1.7482,1.2568;-2.9733,-.2136,2.1471;-2.9688,1.9712,-.887;-2.9689,1.9713,.8868; 0.000000 1.408709 0.000000 1.381256 2.347367 0.000000 2.443565 1.394039 2.708923 0.000000 2.167941 1.093682 3.351946 2.150095 0.000000 2.468328 2.800417 1.377716 2.415369 3.893898 0.000000 2.842490 2.426589 2.365545 1.396353 3.408937 1.399452 0.000000 3.425678 2.152334 3.800943 1.092051 2.462894 3.405210 2.157481 0.000000 3.449477 3.893572 2.166736 3.414848 4.987130 1.093309 2.175656 4.320039 0.000000 3.935285 3.416598 3.365978 2.165148 4.307253 2.164773 1.092810 2.490700 2.511773 0.000000 1.519963 2.567824 2.550094 3.849316 2.783704 3.855633 4.362290 4.719069 4.715938 5.455100 0.000000 2.522349 3.121768 3.611982 4.418025 2.991149 4.799646 5.122133 5.119809 5.688997 6.178011 1.550718 0.000000 2.522349 3.121745 3.611998 4.418007 2.991110 4.799657 5.122130 5.119783 5.689016 6.178007 1.550717 2.519981 0.000000 2.523260 3.861769 2.835287 4.958759 4.277096 4.199641 5.104861 5.947032 4.774313 6.160458 1.544845 2.507059 2.507060 0.000000 3.904728 4.580709 4.929332 5.926213 4.308802 6.212276 6.634652 6.598509 7.038965 7.705270 2.555596 1.565326 2.956720 2.951228 0.000000 2.745155 2.807655 4.002176 4.077246 2.344823 5.012973 5.029535 4.576997 6.003219 6.033323 2.183025 1.100921 2.780103 3.470762 2.207476 0.000000 2.738124 3.392470 3.523748 4.491786 3.477573 4.609385 5.011964 5.234506 5.402892 6.016034 2.171585 1.101017 3.475064 2.747238 2.213721 1.764432 0.000000 3.904727 4.580718 4.929321 5.926218 4.308822 6.212265 6.634648 6.598519 7.038949 7.705266 2.555595 2.956767 1.565325 2.951181 2.496881 3.366080 3.957884 0.000000 2.745192 2.807672 4.002236 4.077279 2.344798 5.013040 5.029590 4.577017 6.003292 6.033380 2.183025 2.780065 1.100921 3.470762 3.365946 2.586068 3.776497 2.207471 0.000000 2.738086 3.392372 3.523750 4.491689 3.477451 4.609366 5.011902 5.234390 5.402895 6.015969 2.171583 3.475062 1.101016 2.747277 3.957873 3.776503 4.311075 2.213721 1.764431 0.000000 3.906770 5.113474 4.395215 6.339494 5.281686 5.763915 6.622479 7.258265 6.326087 7.692287 2.553921 2.950586 2.950632 1.565892 2.495651 3.957763 3.345474 2.495650 3.957773 3.345606 0.000000 2.742157 4.092554 2.715345 5.031636 4.642964 3.975688 4.995787 6.055498 4.419872 5.999173 2.171478 2.753530 3.468316 1.101383 3.353298 3.752343 2.533639 3.956102 4.317879 3.745366 2.211363 0.000000 2.742192 4.092571 2.715422 5.031666 4.642960 3.975761 4.995839 6.055519 4.419958 5.999227 2.171479 3.468317 2.753495 1.101383 3.956114 4.317880 3.745357 3.353168 3.752339 2.533643 2.211362 1.764849 0.000000 4.046643 4.945035 4.938871 6.302435 4.795116 6.301027 6.888936 7.068090 7.050205 7.981743 2.526689 2.456465 2.456465 2.455081 1.500199 3.216409 3.211187 1.500201 3.216357 3.211238 1.500133 3.213022 3.212974 0.000000 4.564504 5.325038 5.414768 6.600389 5.147832 6.678517 7.196967 7.305070 7.416183 8.246077 3.304548 2.207040 3.961323 3.349802 1.101455 2.927695 2.346550 3.454723 4.435752 4.900897 2.741755 3.455655 4.418108 2.158260 0.000000 4.554316 4.959118 5.723687 6.312183 4.448436 6.949396 7.195558 6.836667 7.850743 8.245264 3.297428 2.205418 3.346177 3.952447 1.101691 2.335398 2.940919 2.736612 3.457280 4.414004 3.453478 4.420359 4.896375 2.156967 1.774186 0.000000 4.554374 4.959198 5.723727 6.312259 4.448533 6.949440 7.195619 6.836752 7.850778 8.245325 3.297477 3.346307 2.205419 3.952435 2.736644 3.457528 4.414113 1.101690 2.335395 2.940880 3.453473 4.896416 4.420250 2.156966 3.733651 2.513300 0.000000 4.564444 5.325002 5.414682 6.600342 5.147824 6.678429 7.196897 7.305037 7.416083 8.246005 3.304496 3.961334 2.207035 3.349673 3.454726 4.435864 4.900854 1.101456 2.927728 2.346545 2.741721 4.417999 3.455413 2.158264 4.294124 3.733652 1.774184 0.000000 4.560831 5.789631 4.921926 6.972518 5.990168 6.252884 7.179851 7.907385 6.729439 8.227999 3.298413 3.341473 3.954200 2.206415 2.738293 4.409861 3.439273 3.453571 4.902462 4.413234 1.101100 2.341461 2.934779 2.157683 2.522363 3.737871 4.292970 3.738844 0.000000 4.560888 5.789693 4.921977 6.972581 5.990230 6.252937 7.179910 7.907450 6.729487 8.228059 3.298461 3.954187 3.341598 2.206417 3.453567 4.902504 4.413123 2.738321 4.409965 3.439514 1.101099 2.934744 2.341463 2.157682 3.738845 4.292971 3.737865 2.522358 1.773738 0.000000 1.7470184 0.4519376 0.4212253 Grimme-D2 -0.0246957389 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= 289 289 289 289 289 MxSgAt= 30 MxSgA2= 30. 0 forward 168.14979999999997 0 1 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;14;15;18;21;24;5;8;9;10;16;17;19;20;22;23;25;26;27;28;29;30/rA:30nC0C0C0C0H0C0C0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2515,.0267,0;1.8514,-1.2242,0;1.8182,1.1792,-.0001;3.2514,-1.1547,0;1.334,-2.1862,.0001;3.2102,1.2907,-.0001;3.9189,.0808,-.0001;3.8309,-2.0816,.0001;3.749,2.2436,-.0002;5.0125,.0946,-.0001;-.8191,-.0089,0;-1.016,-.7745,-1.3385;-1.0159,-.7744,1.3386;-.9949,1.53,0;-2.5603,-.7268,-1.3198;-.595,-1.7894,-1.3045;-.5463,-.2462,-2.1812;-2.5602,-.7267,1.32;-.595,-1.7893,1.3046;-.5462,-.2461,2.1812;-2.5449,1.5477,-.0001;-.5146,1.9719,-.8861;-.5147,1.972,.886;-2.5345,.0359,0;-3.0176,-.1634,-2.1462;-3.0556,-1.7069,-1.2541;-3.0556,-1.7067,1.2544;-3.0174,-.1631,2.1463;-3.0014,1.9957,-.8938;-3.0015,1.9958,.8937; 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;14;15;18;21;24;5;8;9;10;16;17;19;20;22;23;25;26;27;28;29;30/rA:30nC0C0C0C0H0C0C0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2515,.0267,0;1.8514,-1.2242,0;1.8182,1.1792,-.0001;3.2514,-1.1547,0;1.334,-2.1863,.0001;3.2102,1.2907,-.0001;3.9189,.0808,-.0001;3.8309,-2.0816,.0001;3.749,2.2436,-.0002;5.0125,.0946,-.0001;-.8191,-.0089,0;-1.016,-.7745,-1.3385;-1.0159,-.7744,1.3386;-.9949,1.53,0;-2.5603,-.7268,-1.3198;-.595,-1.7894,-1.3045;-.5463,-.2462,-2.1812;-2.5602,-.7267,1.32;-.595,-1.7893,1.3046;-.5462,-.2461,2.1812;-2.5449,1.5477,-.0001;-.5146,1.9719,-.8861;-.5146,1.9719,.886;-2.5345,.0359,0;-3.0176,-.1634,-2.1462;-3.0556,-1.7069,-1.2541;-3.0556,-1.7067,1.2544;-3.0174,-.1631,2.1463;-3.0014,1.9957,-.8938;-3.0015,1.9958,.8937; 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 -0.0247013921 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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;14;15;18;21;24;5;8;9;10;16;17;19;20;22;23;25;26;27;28;29;30/rA:30nC0C0C0C0H0C0C0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2306,.0179,0;1.8122,-1.2372,0;1.7843,1.1659,-.0001;3.2126,-1.1643,0;1.2911,-2.1964,.0001;3.1745,1.2846,-.0001;3.8796,.0718,-.0001;3.7929,-2.0906,.0001;3.7132,2.2371,-.0002;4.9731,.085,-.0001;-.9022,-.0166,0;-1.0562,-.7853,-1.3418;-1.0562,-.7852,1.3418;-1.0357,1.5259,0;-2.6026,-.739,-1.3233;-.6323,-1.799,-1.3041;-.5833,-.2566,-2.1823;-2.6025,-.7389,1.3234;-.6323,-1.7989,1.3042;-.5832,-.2565,2.1823;-2.586,1.541,-.0001;-.5549,1.9656,-.8864;-.5549,1.9657,.8863;-2.5654,.0237,0;-3.0609,-.1754,-2.1491;-3.0978,-1.7193,-1.2595;-3.0978,-1.7192,1.2598;-3.0608,-.1751,2.1492;-3.0453,1.9883,-.893;-3.0453,1.9884,.8929; 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 -0.0246993033 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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;14;15;18;21;24;5;8;9;10;16;17;19;20;22;23;25;26;27;28;29;30/rA:30nC0C0C0C0H0C0C0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2516,.018,0;1.8146,-1.2412,0;1.7928,1.163,-.0001;3.2154,-1.1644,0;1.2894,-2.1974,.0001;3.1811,1.2887,-.0001;3.882,.0726,-.0001;3.797,-2.0898,.0001;3.7197,2.2407,-.0002;4.9753,.0845,-.0001;-.944,-.0143,0;-1.0561,-.786,-1.3445;-1.0561,-.7859,1.3445;-1.0364,1.5313,0;-2.6051,-.7416,-1.327;-.6294,-1.7984,-1.3032;-.5802,-.2566,-2.183;-2.6051,-.7415,1.3271;-.6294,-1.7983,1.3033;-.5801,-.2565,2.183;-2.5877,1.544,-.0001;-.5557,1.9696,-.8868;-.5557,1.9696,.8867;-2.5604,.0212,0;-3.0639,-.1781,-2.1528;-3.0993,-1.7228,-1.266;-3.0993,-1.7226,1.2663;-3.0637,-.1779,2.1529;-3.0489,1.9913,-.8923;-3.0489,1.9914,.8922; 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 -0.0246730967 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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;14;15;18;21;24;5;8;9;10;16;17;19;20;22;23;25;26;27;28;29;30/rA:30nC0C0C0C0H0C0C0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2745,.0168,0;1.8203,-1.2462,0;1.8051,1.1612,-.0001;3.2214,-1.1649,0;1.2902,-2.1992,.0001;3.1917,1.2931,-.0001;3.8874,.0732,-.0001;3.8056,-2.0887,.0001;3.731,2.2445,-.0002;4.9807,.0828,-.0001;-.9803,-.0117,0;-1.0576,-.7852,-1.3456;-1.0576,-.7851,1.3457;-1.0397,1.5357,0;-2.6099,-.7447,-1.3311;-.628,-1.7964,-1.3006;-.579,-.2552,-2.1823;-2.6098,-.7445,1.3313;-.628,-1.7963,1.3007;-.5789,-.2551,2.1823;-2.5926,1.5468,-.0001;-.5603,1.9743,-.8872;-.5603,1.9743,.8871;-2.5663,.0188,0;-3.068,-.182,-2.1581;-3.1011,-1.7278,-1.2747;-3.1011,-1.7276,1.275;-3.0678,-.1818,2.1582;-3.0545,1.9953,-.8916;-3.0545,1.9954,.8914; 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 -0.0246196473 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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;14;15;18;21;24;5;8;9;10;16;17;19;20;22;23;25;26;27;28;29;30/rA:30nC0C0C0C0H0C0C0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.295,.0154,0;1.8304,-1.2505,0;1.8207,1.1598,-.0001;3.2319,-1.1659,0;1.297,-2.2014,.0001;3.2064,1.296,-.0001;3.8979,.073,-.0001;3.8189,-2.088,.0001;3.747,2.2467,-.0002;4.9913,.0799,-.0001;-1.0045,-.0087,0;-1.0625,-.7828,-1.3449;-1.0625,-.7827,1.345;-1.0479,1.5384,0;-2.617,-.7475,-1.3345;-.6298,-1.7926,-1.2967;-.5825,-.2518,-2.1802;-2.617,-.7473,1.3347;-.6298,-1.7925,1.2968;-.5824,-.2517,2.1802;-2.6021,1.5485,-.0001;-.5707,1.9786,-.8875;-.5707,1.9787,.8874;-2.5805,.0168,0;-3.0742,-.1864,-2.1632;-3.1042,-1.733,-1.283;-3.1042,-1.7329,1.2833;-3.0741,-.1861,2.1633;-3.0639,1.9988,-.891;-3.064,1.9989,.8909; 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 -0.0245668049 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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;14;15;18;21;24;5;8;9;10;16;17;19;20;22;23;25;26;27;28;29;30/rA:30nC0C0C0C0H0C0C0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3131,.0147,0;1.8426,-1.2527,0;1.8366,1.1578,-.0001;3.2446,-1.1665,0;1.3079,-2.2025,.0001;3.2218,1.297,-.0001;3.9112,.0724,-.0001;3.8309,-2.089,.0001;3.7611,2.2479,-.0002;5.0044,.0783,-.0001;-1.0266,-.0062,0;-1.0694,-.7805,-1.3443;-1.0694,-.7804,1.3444;-1.0583,1.5406,0;-2.6251,-.7495,-1.3362;-.6341,-1.7892,-1.295;-.5897,-.2482,-2.1788;-2.6251,-.7493,1.3364;-.6341,-1.7891,1.2951;-.5896,-.248,2.1788;-2.6134,1.5493,-.0001;-.5816,1.9806,-.8877;-.5816,1.9807,.8876;-2.5906,.0152,0;-3.0819,-.1886,-2.1651;-3.1095,-1.7361,-1.2849;-3.1096,-1.7359,1.2852;-3.0818,-.1883,2.1652;-3.075,1.9993,-.8912;-3.075,1.9994,.891; 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 -0.0244920990 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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;14;15;18;21;24;5;8;9;10;16;17;19;20;22;23;25;26;27;28;29;30/rA:30nC0C0C0C0H0C0C0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3273,.014,0;1.8562,-1.2541,0;1.8531,1.1562,-.0001;3.2586,-1.1675,0;1.3209,-2.2038,.0001;3.2383,1.2972,-.0001;3.9259,.0714,-.0001;3.8464,-2.0893,.0001;3.7791,2.2475,-.0002;5.0194,.0757,-.0001;-1.0378,-.0034,0;-1.0776,-.7776,-1.3433;-1.0776,-.7775,1.3434;-1.0698,1.5425,0;-2.6342,-.7513,-1.3373;-.639,-1.7849,-1.2924;-.5986,-.2443,-2.1777;-2.6342,-.7512,1.3374;-.639,-1.7849,1.2926;-.5985,-.2441,2.1777;-2.6261,1.5492,-.0001;-.5954,1.9848,-.8878;-.5954,1.9849,.8877;-2.6057,.0139,0;-3.0917,-.1923,-2.1673;-3.1156,-1.7399,-1.2886;-3.1156,-1.7397,1.2889;-3.0916,-.1921,2.1674;-3.0888,1.9995,-.8907;-3.0888,1.9997,.8906; 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 -0.0244412581 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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;14;15;18;21;24;5;8;9;10;16;17;19;20;22;23;25;26;27;28;29;30/rA:30nC0C0C0C0H0C0C0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3443,.0142,0;1.8684,-1.255,0;1.8688,1.153,-.0001;3.2712,-1.1678,0;1.3322,-2.2038,.0001;3.2531,1.2976,-.0001;3.9395,.0707,-.0001;3.8573,-2.0905,.0001;3.7922,2.248,-.0002;5.0327,.075,-.0001;-1.063,-.0015,0;-1.0847,-.7762,-1.3439;-1.0847,-.7761,1.344;-1.0802,1.5455,0;-2.6423,-.7529,-1.3377;-.6437,-1.7824,-1.2933;-.6074,-.241,-2.1779;-2.6423,-.7527,1.3378;-.6437,-1.7824,1.2934;-.6072,-.2409,2.178;-2.6371,1.5495,-.0001;-.6062,1.9872,-.8882;-.6062,1.9872,.8881;-2.6099,.0127,0;-3.1009,-.1943,-2.1671;-3.1221,-1.7417,-1.2866;-3.1221,-1.7416,1.2869;-3.1008,-.1941,2.1672;-3.1006,1.9983,-.891;-3.1006,1.9984,.8908; 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 -0.0243452988 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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;14;15;18;21;24;5;8;9;10;16;17;19;20;22;23;25;26;27;28;29;30/rA:30nC0C0C0C0H0C0C0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3528,.013,0;1.8822,-1.2559,0;1.8839,1.1531,-.0001;3.2851,-1.169,0;1.3481,-2.2061,.0001;3.2688,1.297,-.0001;3.9541,.0693,-.0001;3.8752,-2.0899,.0001;3.8132,2.2459,-.0002;5.0484,.0717,-.0001;-1.0583,.0007,0;-1.0937,-.7727,-1.3425;-1.0936,-.7726,1.3426;-1.0918,1.5459,0;-2.6516,-.7544,-1.3377;-.6502,-1.7779,-1.2934;-.6199,-.235,-2.1771;-2.6516,-.7543,1.3378;-.6502,-1.7778,1.2935;-.6198,-.2349,2.1771;-2.6497,1.5487,0;-.6204,1.9913,-.8881;-.6204,1.9914,.888;-2.6299,.0121,0;-3.114,-.1999,-2.1684;-3.129,-1.7454,-1.2879;-3.129,-1.7452,1.2882;-3.1138,-.1996,2.1686;-3.1164,1.9976,-.8899;-3.1164,1.9977,.8898; 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 -0.0242978821 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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;14;15;18;21;24;5;8;9;10;16;17;19;20;22;23;25;26;27;28;29;30/rA:30nC0C0C0C0H0C0C0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3692,.0138,0;1.8933,-1.2563,0;1.8979,1.1492,-.0001;3.2968,-1.1691,0;1.3595,-2.2064,.0001;3.2822,1.2969,-.0001;3.9665,.0685,-.0001;3.8855,-2.0905,.0001;3.8254,2.245,-.0002;5.0601,.0705,-.0001;-1.0861,.0028,0;-1.1004,-.7709,-1.3439;-1.1004,-.7709,1.344;-1.1011,1.5494,0;-2.6592,-.7562,-1.3377;-.6537,-1.7747,-1.2955;-.629,-.2302,-2.1776;-2.6591,-.756,1.3379;-.6537,-1.7746,1.2956;-.6289,-.2301,2.1776;-2.6594,1.5488,0;-.6299,1.9941,-.8882;-.6299,1.9942,.8881;-2.6297,.0107,0;-3.1234,-.2036,-2.1684;-3.133,-1.7482,-1.2857;-3.133,-1.748,1.286;-3.1232,-.2033,2.1685;-3.1267,1.9962,-.89;-3.1267,1.9963,.8899; 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 -0.0242158999 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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;14;15;18;21;24;5;8;9;10;16;17;19;20;22;23;25;26;27;28;29;30/rA:30nC0C0C0C0H0C0C0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3809,.013,0;1.9072,-1.2567,0;1.9145,1.1483,-.0001;3.311,-1.17,0;1.3703,-2.2055,.0001;3.2984,1.2968,-.0001;3.9818,.0675,-.0001;3.8969,-2.0929,.0001;3.8387,2.2469,-.0002;5.0754,.0697,-.0001;-1.0914,.0045,0;-1.1094,-.7682,-1.3431;-1.1094,-.7681,1.3432;-1.1128,1.5501,0;-2.6687,-.7579,-1.3377;-.658,-1.7704,-1.2957;-.6381,-.2267,-2.1768;-2.6687,-.7578,1.3379;-.658,-1.7703,1.2959;-.638,-.2265,2.1768;-2.6719,1.5486,0;-.6402,1.9954,-.8878;-.6402,1.9954,.8876;-2.6469,.0102,0;-3.1328,-.2069,-2.1694;-3.1393,-1.7515,-1.2849;-3.1393,-1.7514,1.2852;-3.1327,-.2066,2.1696;-3.1372,1.997,-.8906;-3.1373,1.9971,.8904; 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 -0.0241441006 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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;14;15;18;21;24;5;8;9;10;16;17;19;20;22;23;25;26;27;28;29;30/rA:30nC0C0C0C0H0C0C0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3962,.0135,0;1.9204,-1.2571,0;1.9311,1.1459,-.0001;3.3246,-1.1702,0;1.3825,-2.2052,.0001;3.3144,1.2971,-.0001;3.9965,.0668,-.0001;3.9103,-2.0934,.0001;3.8543,2.247,-.0002;5.0898,.0677,-.0001;-1.1103,.0065,0;-1.1179,-.7669,-1.3428;-1.1178,-.7668,1.3428;-1.1238,1.552,0;-2.6779,-.7593,-1.3383;-.6648,-1.7682,-1.2929;-.6462,-.2254,-2.1761;-2.6778,-.7591,1.3384;-.6648,-1.7681,1.293;-.6461,-.2253,2.1762;-2.6835,1.5487,0;-.6518,1.9972,-.8879;-.6518,1.9972,.8878;-2.6551,.009,0;-3.1413,-.2086,-2.1706;-3.1467,-1.7536,-1.287;-3.1467,-1.7534,1.2873;-3.1412,-.2083,2.1707;-3.1489,1.9972,-.8904;-3.1489,1.9973,.8903; 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 -0.0240563683 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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;14;15;18;21;24;5;8;9;10;16;17;19;20;22;23;25;26;27;28;29;30/rA:30nC0C0C0C0H0C0C0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4092,.0138,0;1.9347,-1.2568,0;1.9481,1.1446,-.0001;3.339,-1.1706,0;1.3965,-2.2049,.0001;3.3312,1.2968,-.0001;4.0121,.0658,-.0001;3.9239,-2.0942,.0001;3.8708,2.2468,-.0002;5.1054,.066,-.0001;-1.1201,.0077,0;-1.1273,-.7654,-1.3421;-1.1272,-.7653,1.3421;-1.1359,1.553,0;-2.6876,-.7602,-1.3384;-.6728,-1.7662,-1.292;-.656,-.2236,-2.1756;-2.6876,-.76,1.3386;-.6728,-1.7661,1.2921;-.6559,-.2235,2.1756;-2.6961,1.5484,0;-.6646,1.9993,-.888;-.6646,1.9993,.8879;-2.668,.0084,0;-3.1512,-.21,-2.1709;-3.1549,-1.7553,-1.2874;-3.1549,-1.7551,1.2877;-3.1511,-.2097,2.171;-3.1616,1.9965,-.8905;-3.1616,1.9966,.8904; 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 -0.0239702560 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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;14;15;18;21;24;5;8;9;10;16;17;19;20;22;23;25;26;27;28;29;30/rA:30nC0C0C0C0H0C0C0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4236,.0143,0;1.9484,-1.2568,0;1.9652,1.1427,-.0001;3.3531,-1.1709,0;1.4093,-2.2044,.0001;3.3478,1.297,-.0001;4.0273,.0649,-.0001;3.9372,-2.0949,.0001;3.8873,2.2469,-.0002;5.1205,.0642,-.0001;-1.1352,.0093,0;-1.1364,-.7642,-1.3419;-1.1363,-.7641,1.3419;-1.1471,1.5546,0;-2.6974,-.7614,-1.3388;-.6799,-1.7642,-1.2912;-.6656,-.2218,-2.1753;-2.6973,-.7612,1.3389;-.6799,-1.7641,1.2913;-.6655,-.2217,2.1753;-2.7078,1.5481,0;-.6768,2.0018,-.888;-.6768,2.0019,.8879;-2.6784,.0074,0;-3.1613,-.212,-2.1717;-3.163,-1.7573,-1.2882;-3.163,-1.7571,1.2885;-3.1611,-.2117,2.1718;-3.1737,1.9962,-.8904;-3.1738,1.9963,.8903; 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 -0.0238772010 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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;14;15;18;21;24;5;8;9;10;16;17;19;20;22;23;25;26;27;28;29;30/rA:30nC0C0C0C0H0C0C0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4361,.015,0;1.9626,-1.2561,0;1.9823,1.1415,-.0001;3.3676,-1.1712,0;1.4239,-2.2039,.0001;3.3647,1.2967,-.0001;4.0432,.0639,-.0001;3.9511,-2.0956,.0001;3.9045,2.2463,-.0002;5.1365,.0623,-.0001;-1.1454,.0102,0;-1.1461,-.763,-1.3414;-1.1461,-.7629,1.3415;-1.1591,1.5554,0;-2.7074,-.7623,-1.3386;-.6881,-1.7623,-1.2907;-.6765,-.2198,-2.175;-2.7073,-.7621,1.3387;-.6881,-1.7622,1.2908;-.6764,-.2197,2.175;-2.7203,1.5478,0;-.6893,2.0032,-.8881;-.6893,2.0033,.888;-2.6898,.0069,0;-3.172,-.2139,-2.1718;-3.1718,-1.7587,-1.2876;-3.1718,-1.7586,1.2879;-3.1719,-.2136,2.1719;-3.1867,1.9954,-.8904;-3.1867,1.9955,.8903; 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 -0.0237847261 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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;14;15;18;21;24;5;8;9;10;16;17;19;20;22;23;25;26;27;28;29;30/rA:30nC0C0C0C0H0C0C0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4503,.0159,0;1.9763,-1.2557,0;1.9998,1.1396,-.0001;3.3816,-1.1714,0;1.4364,-2.203,.0001;3.3816,1.297,-.0001;4.0585,.0631,-.0001;3.9642,-2.0963,.0001;3.9212,2.2466,-.0002;5.1517,.0605,-.0001;-1.1597,.0116,0;-1.1555,-.7619,-1.3413;-1.1554,-.7618,1.3414;-1.17,1.5567,0;-2.7174,-.7635,-1.3389;-.6956,-1.7604,-1.2903;-.6865,-.2182,-2.1749;-2.7173,-.7634,1.339;-.6956,-1.7604,1.2904;-.6864,-.218,2.1749;-2.7317,1.5475,0;-.7006,2.0051,-.888;-.7006,2.0052,.8879;-2.7008,.0059,0;-3.1823,-.216,-2.1725;-3.1801,-1.7608,-1.2881;-3.1801,-1.7606,1.2884;-3.1822,-.2157,2.1726;-3.1983,1.9951,-.8903;-3.1983,1.9952,.8902; 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 -0.0236889784 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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;14;15;18;21;24;5;8;9;10;16;17;19;20;22;23;25;26;27;28;29;30/rA:30nC0C0C0C0H0C0C0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4628,.0172,0;1.9902,-1.2545,0;2.017,1.1393,-.0001;3.3958,-1.1717,0;1.4497,-2.2015,.0001;3.3988,1.2964,-.0001;4.0745,.0618,-.0001;3.9777,-2.0973,.0001;3.9393,2.2455,-.0002;5.1677,.058,-.0001;-1.1697,.012,0;-1.1655,-.7611,-1.3408;-1.1654,-.761,1.3409;-1.182,1.5571,0;-2.7275,-.7644,-1.3385;-.7037,-1.7588,-1.2898;-.6977,-.2163,-2.1745;-2.7275,-.7643,1.3387;-.7037,-1.7587,1.2899;-.6976,-.2162,2.1745;-2.7441,1.5473,0;-.7129,2.0058,-.8881;-.7128,2.0058,.888;-2.7117,.0057,0;-3.1932,-.218,-2.1724;-3.1894,-1.762,-1.287;-3.1894,-1.7618,1.2873;-3.1931,-.2177,2.1726;-3.2112,1.9944,-.8904;-3.2112,1.9945,.8902; 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 -0.0235915931 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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;14;15;18;21;24;5;8;9;10;16;17;19;20;22;23;25;26;27;28;29;30/rA:30nC0C0C0C0H0C0C0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.478,.0185,0;2.0035,-1.254,0;2.0345,1.1379,-.0001;3.4093,-1.1719,0;1.4624,-2.2005,.0001;3.4157,1.2968,-.0001;4.0894,.0609,-.0001;3.9901,-2.098,.0001;3.9563,2.2457,-.0002;5.1826,.0559,-.0001;-1.1843,.0134,0;-1.1748,-.7601,-1.3408;-1.1748,-.76,1.3408;-1.1925,1.5583,0;-2.7375,-.7657,-1.339;-.7116,-1.7571,-1.2893;-.7074,-.215,-2.1744;-2.7374,-.7656,1.3391;-.7115,-1.7571,1.2894;-.7073,-.2149,2.1744;-2.755,1.5469,0;-.7239,2.0077,-.888;-.7239,2.0078,.8879;-2.723,.0044,0;-3.2035,-.22,-2.1732;-3.1977,-1.7642,-1.2879;-3.1977,-1.764,1.2882;-3.2034,-.2197,2.1733;-3.2223,1.9941,-.8902;-3.2223,1.9942,.8901; 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 -0.0234916071 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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;14;15;18;21;24;5;8;9;10;16;17;19;20;22;23;25;26;27;28;29;30/rA:30nC0C0C0C0H0C0C0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4904,.0202,0;2.0174,-1.2523,0;2.0515,1.1386,-.0001;3.4235,-1.1724,0;1.4758,-2.1987,.0001;3.4329,1.296,-.0001;4.1055,.0594,-.0001;4.0034,-2.0991,.0001;3.975,2.2441,-.0002;5.1988,.0529,-.0001;-1.1933,.0132,0;-1.185,-.7597,-1.3403;-1.1849,-.7595,1.3404;-1.2048,1.5583,0;-2.7476,-.7664,-1.3384;-.7203,-1.7561,-1.289;-.7188,-.2135,-2.174;-2.7476,-.7663,1.3386;-.7203,-1.756,1.2892;-.7187,-.2134,2.174;-2.7676,1.5467,0;-.7366,2.0078,-.8882;-.7366,2.0079,.8881;-2.7335,.0045,0;-3.2143,-.2217,-2.173;-3.2074,-1.7649,-1.2863;-3.2074,-1.7648,1.2866;-3.2142,-.2214,2.1731;-3.2353,1.9934,-.8903;-3.2353,1.9935,.8902; 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 -0.0233915266 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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;14;15;18;21;24;5;8;9;10;16;17;19;20;22;23;25;26;27;28;29;30/rA:30nC0C0C0C0H0C0C0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5056,.0218,0;2.0303,-1.2517,0;2.0693,1.1369,-.0001;3.4365,-1.1724,0;1.4873,-2.1973,.0001;3.45,1.2966,-.0001;4.1201,.0585,-.0001;4.0152,-2.0999,.0001;3.992,2.2445,-.0002;5.2133,.0506,-.0001;-1.2085,.015,0;-1.1942,-.7586,-1.3403;-1.1941,-.7584,1.3404;-1.2149,1.5598,-.0001;-2.7576,-.7679,-1.3391;-.728,-1.7544,-1.2882;-.7282,-.2125,-2.1741;-2.7575,-.7678,1.3392;-.728,-1.7543,1.2883;-.7281,-.2123,2.1741;-2.778,1.5459,0;-.7476,2.0104,-.8881;-.7475,2.0105,.888;-2.745,.0027,0;-3.2245,-.2237,-2.1738;-3.2155,-1.7675,-1.2879;-3.2155,-1.7673,1.2882;-3.2244,-.2234,2.1739;-3.246,1.9928,-.8901;-3.246,1.9929,.89; 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 -0.0232879575 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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;14;15;18;21;24;5;8;9;10;16;17;19;20;22;23;25;26;27;28;29;30/rA:30nC0C0C0C0H0C0C0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5167,.0241,0;2.044,-1.2493,0;2.0863,1.1383,-.0001;3.4505,-1.1729,0;1.5011,-2.195,.0001;3.4674,1.2954,-.0001;4.1364,.0567,-.0001;4.0281,-2.1012,.0001;4.0114,2.2423,-.0002;5.2297,.0472,-.0001;-1.2154,.014,0;-1.2045,-.7586,-1.3399;-1.2045,-.7585,1.3399;-1.2277,1.5592,-.0001;-2.7676,-.7683,-1.3383;-.7376,-1.754,-1.2884;-.7399,-.2114,-2.1737;-2.7675,-.7681,1.3384;-.7376,-1.7539,1.2886;-.7398,-.2112,2.1737;-2.791,1.5459,0;-.7607,2.0098,-.8884;-.7607,2.0099,.8882;-2.7548,.0033,0;-3.2353,-.2251,-2.1732;-3.2256,-1.7676,-1.2857;-3.2256,-1.7674,1.286;-3.2352,-.2248,2.1734;-3.2595,1.9919,-.8903;-3.2595,1.992,.8901; 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 -0.0231880397 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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;14;15;18;21;24;5;8;9;10;16;17;19;20;22;23;25;26;27;28;29;30/rA:30nC0C0C0C0H0C0C0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5326,.0261,0;2.0561,-1.2487,0;2.1041,1.1364,-.0001;3.4627,-1.173,0;1.5112,-2.1932,.0001;3.4843,1.2963,-.0001;4.1503,.0558,-.0001;4.0389,-2.1021,.0001;4.0282,2.2429,-.0002;5.2435,.0446,-.0001;-1.2318,.0163,0;-1.2133,-.7574,-1.34;-1.2133,-.7573,1.34;-1.237,1.561,-.0001;-2.7773,-.7701,-1.3391;-.7446,-1.7521,-1.2876;-.7489,-.2103,-2.174;-2.7773,-.77,1.3393;-.7446,-1.752,1.2878;-.7488,-.2101,2.174;-2.8006,1.5447,0;-.7711,2.0129,-.8883;-.7711,2.0129,.8882;-2.7662,.0009,0;-3.2453,-.2271,-2.1741;-3.2334,-1.7705,-1.2875;-3.2333,-1.7704,1.2878;-3.2452,-.2269,2.1742;-3.2696,1.991,-.89;-3.2696,1.9911,.8899; 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 -0.0230843761 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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;14;15;18;21;24;5;8;9;10;16;17;19;20;22;23;25;26;27;28;29;30/rA:30nC0C0C0C0H0C0C0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5423,.029,0;2.0691,-1.2456,0;2.1211,1.1386,-.0001;3.4761,-1.1737,0;1.5242,-2.1903,.0001;3.5019,1.2946,-.0001;4.1665,.0534,-.0001;4.0509,-2.1037,.0001;4.0484,2.24,-.0002;5.2599,.0402,-.0001;-1.2366,.015,0;-1.2236,-.7574,-1.3395;-1.2235,-.7573,1.3396;-1.2503,1.5603,-.0001;-2.787,-.7705,-1.3382;-.754,-1.7515,-1.2878;-.7607,-.209,-2.1736;-2.7869,-.7704,1.3383;-.7539,-1.7514,1.2879;-.7606,-.2089,2.1736;-2.814,1.5445,0;-.7847,2.0124,-.8885;-.7847,2.0124,.8883;-2.7757,.0016,0;-3.2561,-.2288,-2.1735;-3.2429,-1.7709,-1.2855;-3.2428,-1.7708,1.2858;-3.256,-.2286,2.1736;-3.2834,1.9898,-.8902;-3.2834,1.9899,.8901; 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 -0.0229856503 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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;14;15;18;21;24;5;8;9;10;16;17;19;20;22;23;25;26;27;28;29;30/rA:30nC0C0C0C0H0C0C0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5583,.0316,0;2.0806,-1.2446,0;2.1387,1.1369,-.0001;3.4876,-1.1737,0;1.5336,-2.1879,.0001;3.5187,1.2956,-.0001;4.1801,.0523,-.0001;4.0605,-2.1048,.0001;4.0655,2.2403,-.0002;5.2732,.0371,-.0001;-1.2535,.0169,0;-1.2321,-.7566,-1.3397;-1.232,-.7565,1.3398;-1.2595,1.5618,-.0001;-2.7964,-.7722,-1.3389;-.7612,-1.7504,-1.2878;-.7695,-.2082,-2.1739;-2.7964,-.772,1.339;-.7611,-1.7503,1.288;-.7694,-.208,2.1739;-2.8235,1.5435,0;-.7949,2.0145,-.8885;-.7949,2.0146,.8884;-2.7864,-.0005,0;-3.2655,-.2306,-2.1741;-3.2509,-1.7732,-1.2862;-3.2509,-1.773,1.2865;-3.2654,-.2304,2.1743;-3.2934,1.989,-.8899;-3.2934,1.9891,.8898; 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 -0.0228814902 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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;14;15;18;21;24;5;8;9;10;16;17;19;20;22;23;25;26;27;28;29;30/rA:30nC0C0C0C0H0C0C0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.568,.035,0;2.0928,-1.2412,0;2.1562,1.1395,-.0001;3.5002,-1.1745,0;1.5452,-2.1844,.0001;3.5367,1.2937,-.0001;4.196,.0495,-.0001;4.0712,-2.1069,.0001;4.0859,2.2375,-.0002;5.2893,.0319,-.0001;-1.258,.0166,0;-1.2423,-.756,-1.3394;-1.2423,-.7559,1.3395;-1.2721,1.5616,-.0001;-2.8062,-.7731,-1.3384;-.7702,-1.749,-1.2872;-.7807,-.2069,-2.1736;-2.8062,-.773,1.3385;-.7702,-1.7489,1.2874;-.7806,-.2067,2.1737;-2.8362,1.5422,0;-.8077,2.0152,-.8884;-.8077,2.0153,.8882;-2.7965,-.0011,0;-3.2765,-.2326,-2.1738;-3.2594,-1.7749,-1.2861;-3.2593,-1.7748,1.2864;-3.2764,-.2324,2.1739;-3.3063,1.987,-.8901;-3.3063,1.9871,.89; 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 -0.0227831130 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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;14;15;18;21;24;5;8;9;10;16;17;19;20;22;23;25;26;27;28;29;30/rA:30nC0C0C0C0H0C0C0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5839,.0386,0;2.1041,-1.2393,0;2.1737,1.1389,-.0001;3.5115,-1.1744,0;1.5542,-2.1809,.0001;3.5537,1.2946,-.0001;4.2096,.0483,-.0001;4.0804,-2.1081,.0001;4.1039,2.2373,-.0002;5.3028,.0284,-.0001;-1.2744,.0161,0;-1.2508,-.7569,-1.3395;-1.2508,-.7567,1.3396;-1.2819,1.5614,-.0001;-2.8153,-.7739,-1.3387;-.7788,-1.75,-1.288;-.7893,-.2075,-2.1736;-2.8152,-.7738,1.3388;-.7787,-1.7498,1.2882;-.7892,-.2073,2.1736;-2.8463,1.5425,0;-.818,2.0146,-.8887;-.818,2.0147,.8885;-2.8064,-.0016,0;-3.285,-.2335,-2.1744;-3.2688,-1.7752,-1.2855;-3.2687,-1.7751,1.2858;-3.2849,-.2333,2.1745;-3.3166,1.9874,-.89;-3.3166,1.9875,.8899; 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 -0.0246912527 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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;14;15;18;21;24;5;8;9;10;16;17;19;20;22;23;25;26;27;28;29;30/rA:30nC0C0C0C0H0C0C0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1911,.0161,0;1.8095,-1.2307,0;1.7708,1.173,-.0001;3.209,-1.1646,0;1.2957,-2.1955,.0001;3.1647,1.2773,-.0001;3.8769,.0704,-.0001;3.7877,-2.092,.0001;3.7036,2.2307,-.0002;4.9708,.0848,-.0001;-.8172,-.0206,0;-1.0569,-.783,-1.3353;-1.0568,-.783,1.3354;-1.0352,1.5147,0;-2.5992,-.7341,-1.3164;-.6389,-1.7992,-1.3048;-.5905,-.2553,-2.1801;-2.5991,-.734,1.3165;-.6389,-1.7992,1.3049;-.5904,-.2552,2.1801;-2.585,1.5349,-.0001;-.5556,1.9587,-.8858;-.5556,1.9587,.8857;-2.5848,.0287,0;-3.0554,-.1709,-2.1433;-3.0945,-1.7139,-1.2486;-3.0946,-1.7137,1.2489;-3.0553,-.1706,2.1434;-3.0388,1.9836,-.8946;-3.0388,1.9838,.8944; 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 -0.0246774015 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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;14;15;18;21;24;5;8;9;10;16;17;19;20;22;23;25;26;27;28;29;30/rA:30nC0C0C0C0H0C0C0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1655,.0097,0;1.8135,-1.2269,0;1.7762,1.1754,-.0001;3.2096,-1.1653,0;1.2962,-2.1909,.0001;3.1644,1.2773,-.0001;3.8764,.07,-.0001;3.7903,-2.0914,.0001;3.7013,2.2303,-.0002;4.9699,.0864,-.0001;-.7826,-.0211,0;-1.0564,-.7819,-1.3329;-1.0564,-.7818,1.333;-1.0346,1.5121,0;-2.5986,-.7324,-1.3133;-.6415,-1.7993,-1.3046;-.5937,-.2542,-2.1794;-2.5986,-.7322,1.3135;-.6415,-1.7992,1.3047;-.5936,-.2541,2.1794;-2.5841,1.5321,-.0001;-.5598,1.9591,-.8867;-.5598,1.9591,.8866;-2.6068,.0288,0;-3.0514,-.1692,-2.1418;-3.0913,-1.7129,-1.2452;-3.0913,-1.7128,1.2455;-3.0512,-.1689,2.1419;-3.0344,1.9825,-.8954;-3.0345,1.9826,.8952; 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 -0.0246515890 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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;14;15;18;21;24;5;8;9;10;16;17;19;20;22;23;25;26;27;28;29;30/rA:30nC0C0C0C0H0C0C0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1429,.0047,0;1.8163,-1.2235,0;1.781,1.1758,-.0001;3.2103,-1.1656,0;1.2963,-2.1865,.0001;3.1649,1.2775,-.0001;3.8764,.0696,-.0001;3.7931,-2.0905,.0001;3.7008,2.231,-.0002;4.9697,.088,-.0001;-.748,-.0212,0;-1.0557,-.7805,-1.3306;-1.0556,-.7804,1.3307;-1.0335,1.5098,0;-2.5981,-.7305,-1.31;-.6421,-1.7991,-1.3045;-.5948,-.254,-2.1795;-2.598,-.7303,1.3101;-.6422,-1.7991,1.3046;-.5947,-.2539,2.1795;-2.5831,1.5289,-.0001;-.5647,1.9623,-.8874;-.5647,1.9624,.8873;-2.6331,.0286,0;-3.048,-.1695,-2.1421;-3.0878,-1.7135,-1.2459;-3.0878,-1.7133,1.2462;-3.0479,-.1692,2.1422;-3.0312,1.9831,-.8952;-3.0312,1.9832,.895; 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 -0.0246262326 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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;14;15;18;21;24;5;8;9;10;16;17;19;20;22;23;25;26;27;28;29;30/rA:30nC0C0C0C0H0C0C0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1225,.0006,0;1.818,-1.2204,0;1.7844,1.1753,-.0001;3.211,-1.1655,0;1.2972,-2.1828,.0001;3.1653,1.2775,-.0001;3.8765,.0693,-.0001;3.7944,-2.0897,.0001;3.6995,2.2316,-.0002;4.9696,.0892,-.0001;-.7133,-.0213,0;-1.0546,-.779,-1.328;-1.0545,-.7789,1.3281;-1.0323,1.5073,0;-2.5973,-.7285,-1.3064;-.643,-1.7989,-1.3047;-.5961,-.2543,-2.1798;-2.5973,-.7283,1.3065;-.643,-1.7989,1.3048;-.596,-.2542,2.1798;-2.5818,1.5253,-.0001;-.5689,1.9656,-.8877;-.5689,1.9656,.8876;-2.6612,.0284,0;-3.0441,-.1699,-2.1424;-3.0836,-1.7139,-1.2469;-3.0836,-1.7137,1.2472;-3.044,-.1697,2.1425;-3.0273,1.9837,-.8949;-3.0273,1.9839,.8947; 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 -0.0246033203 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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;14;15;18;21;24;5;8;9;10;16;17;19;20;22;23;25;26;27;28;29;30/rA:30nC0C0C0C0H0C0C0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1037,-.0027,0;1.8187,-1.2173,0;1.7867,1.1743,-.0001;3.2116,-1.165,0;1.2984,-2.1797,.0001;3.1657,1.2771,-.0001;3.8768,.069,-.0001;3.7947,-2.0892,.0001;3.6976,2.2322,-.0002;4.9698,.0902,-.0001;-.6788,-.0214,0;-1.0531,-.7773,-1.325;-1.0531,-.7772,1.3251;-1.0307,1.5045,0;-2.5963,-.7264,-1.3025;-.6441,-1.7987,-1.3052;-.5977,-.2549,-2.1803;-2.5963,-.7262,1.3026;-.6441,-1.7987,1.3053;-.5976,-.2548,2.1803;-2.5801,1.5213,-.0001;-.5728,1.9689,-.8876;-.5729,1.9689,.8875;-2.6904,.0281,0;-3.0395,-.1705,-2.1425;-3.0786,-1.7143,-1.2479;-3.0787,-1.7141,1.2482;-3.0394,-.1702,2.1427;-3.0226,1.9843,-.8945;-3.0226,1.9844,.8943; 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 -0.0245838186 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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;14;15;18;21;24;5;8;9;10;16;17;19;20;22;23;25;26;27;28;29;30/rA:30nC0C0C0C0H0C0C0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0863,-.0053,0;1.8187,-1.2141,0;1.788,1.1726,-.0001;3.2119,-1.1642,0;1.2999,-2.1773,.0001;3.1658,1.2764,-.0001;3.8773,.0688,-.0001;3.7941,-2.0888,.0001;3.6951,2.2328,-.0002;4.9702,.0908,-.0001;-.6448,-.0214,0;-1.0512,-.7753,-1.3216;-1.0512,-.7752,1.3217;-1.0288,1.5013,0;-2.595,-.7241,-1.2983;-.6457,-1.7985,-1.3058;-.5997,-.2557,-2.1809;-2.595,-.7239,1.2985;-.6457,-1.7984,1.3059;-.5996,-.2556,2.1809;-2.5781,1.5169,-.0001;-.5768,1.9723,-.8873;-.5768,1.9723,.8872;-2.7207,.0278,0;-3.0342,-.1711,-2.1427;-3.073,-1.7147,-1.2489;-3.073,-1.7145,1.2493;-3.0341,-.1708,2.1428;-3.0172,1.9848,-.894;-3.0172,1.9849,.8938; 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 -0.0245686873 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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;14;15;18;21;24;5;8;9;10;16;17;19;20;22;23;25;26;27;28;29;30/rA:30nC0C0C0C0H0C0C0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0705,-.0075,0;1.8179,-1.2107,0;1.7884,1.1704,-.0001;3.2119,-1.1631,0;1.3017,-2.1753,.0001;3.1656,1.2754,-.0001;3.878,.0685,-.0001;3.7926,-2.0885,.0001;3.6922,2.2334,-.0002;4.9708,.0913,-.0001;-.6117,-.0214,0;-1.0488,-.773,-1.3176;-1.0487,-.7729,1.3177;-1.0265,1.4974,0;-2.5936,-.7216,-1.2938;-.6476,-1.7982,-1.3064;-.6021,-.2566,-2.1816;-2.5935,-.7215,1.2939;-.6477,-1.7981,1.3065;-.602,-.2565,2.1816;-2.5758,1.512,-.0001;-.5808,1.9757,-.8867;-.5809,1.9757,.8866;-2.7521,.0275,0;-3.0281,-.1718,-2.1427;-3.0665,-1.715,-1.2502;-3.0665,-1.7149,1.2505;-3.028,-.1715,2.1428;-3.0109,1.9853,-.8934;-3.011,1.9854,.8932; 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 -0.0245589553 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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;14;15;18;21;24;5;8;9;10;16;17;19;20;22;23;25;26;27;28;29;30/rA:30nC0C0C0C0H0C0C0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0566,-.0093,0;1.8165,-1.207,0;1.7881,1.1675,-.0001;3.2115,-1.1617,0;1.3036,-2.1735,.0001;3.1649,1.274,-.0001;3.8789,.0683,-.0001;3.7902,-2.0883,.0001;3.6884,2.2337,-.0002;4.9717,.0916,-.0001;-.5802,-.0213,0;-1.0457,-.7702,-1.3129;-1.0457,-.7701,1.3129;-1.0235,1.4928,0;-2.5918,-.719,-1.2888;-.65,-1.7977,-1.307;-.6048,-.2576,-2.1822;-2.5918,-.7188,1.2889;-.65,-1.7976,1.3071;-.6047,-.2575,2.1823;-2.5733,1.5066,-.0001;-.585,1.9789,-.886;-.5851,1.979,.8859;-2.7848,.0272,0;-3.021,-.1726,-2.1429;-3.0589,-1.7155,-1.2517;-3.0589,-1.7154,1.252;-3.0209,-.1724,2.143;-3.0035,1.9859,-.8927;-3.0035,1.986,.8925; 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 -0.0245555156 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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;14;15;18;21;24;5;8;9;10;16;17;19;20;22;23;25;26;27;28;29;30/rA:30nC0C0C0C0H0C0C0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0454,-.0106,0;1.8145,-1.2033,0;1.787,1.1641,-.0001;3.2104,-1.1599,0;1.3054,-2.1718,.0001;3.1637,1.2723,-.0001;3.8799,.068,-.0001;3.7867,-2.088,.0001;3.6838,2.2339,-.0002;4.9726,.0917,-.0001;-.5509,-.021,0;-1.0419,-.7669,-1.3072;-1.0418,-.7668,1.3072;-1.0198,1.4872,0;-2.5898,-.7161,-1.2833;-.6524,-1.7969,-1.307;-.6078,-.2584,-2.1824;-2.5898,-.7159,1.2834;-.6524,-1.7968,1.3071;-.6076,-.2583,2.1824;-2.5705,1.5004,-.0001;-.5892,1.9818,-.8852;-.5892,1.9818,.8851;-2.8191,.0269,0;-3.0127,-.1737,-2.1431;-3.0501,-1.7162,-1.2535;-3.0501,-1.716,1.2538;-3.0126,-.1734,2.1433;-2.9948,1.9867,-.8919;-2.9948,1.9868,.8917; 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 -0.0245598492 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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;14;15;18;21;24;5;8;9;10;16;17;19;20;22;23;25;26;27;28;29;30/rA:30nC0C0C0C0H0C0C0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.038,-.0118,0;1.8122,-1.1995,0;1.7856,1.1603,-.0001;3.2087,-1.1578,0;1.3066,-2.1698,.0001;3.1619,1.2701,-.0001;3.881,.0679,-.0001;3.7819,-2.0877,.0001;3.678,2.2338,-.0002;4.9737,.0918,-.0001;-.5255,-.0204,0;-1.0372,-.7627,-1.3002;-1.0371,-.7626,1.3003;-1.0152,1.4803,0;-2.5876,-.7129,-1.2772;-.6547,-1.7954,-1.3059;-.6106,-.2586,-2.1817;-2.5876,-.7128,1.2773;-.6547,-1.7953,1.306;-.6104,-.2585,2.1817;-2.5674,1.4933,-.0001;-.5931,1.9835,-.8844;-.5931,1.9836,.8843;-2.8553,.0266,0;-3.0028,-.1752,-2.1437;-3.0395,-1.7171,-1.2559;-3.0395,-1.7169,1.2562;-3.0027,-.1749,2.1438;-2.9843,1.9877,-.891;-2.9843,1.9878,.8908; 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 -0.0245726890 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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;14;15;18;21;24;5;8;9;10;16;17;19;20;22;23;25;26;27;28;29;30/rA:30nC0C0C0C0H0C0C0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0351,-.0126,0;1.81,-1.1962,0;1.7841,1.1566,-.0001;3.2064,-1.1554,0;1.3067,-2.1675,.0001;3.1595,1.2676,-.0001;3.882,.0678,-.0001;3.7762,-2.0874,.0001;3.6714,2.2336,-.0002;4.9747,.0917,-.0001;-.5052,-.0196,0;-1.0318,-.7576,-1.2916;-1.0318,-.7575,1.2917;-1.01,1.4719,0;-2.5853,-.7096,-1.2706;-.6561,-1.7926,-1.3026;-.6127,-.2577,-2.179;-2.5853,-.7095,1.2707;-.6561,-1.7926,1.3027;-.6126,-.2576,2.1791;-2.5642,1.4855,0;-.5961,1.9831,-.8836;-.5961,1.9831,.8835;-2.8931,.0262,0;-2.9915,-.1769,-2.1446;-3.0275,-1.7183,-1.2587;-3.0275,-1.7181,1.2591;-2.9914,-.1767,2.1447;-2.9723,1.989,-.89;-2.9724,1.9891,.8899; 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 -0.0245947469 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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;14;15;18;21;24;5;8;9;10;16;17;19;20;22;23;25;26;27;28;29;30/rA:30nC0C0C0C0H0C0C0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0364,-.0133,0;1.8084,-1.194,0;1.7832,1.1535,-.0001;3.2039,-1.1533,0;1.3057,-2.1654,.0001;3.1571,1.2652,-.0001;3.8826,.0676,-.0001;3.7705,-2.0871,.0001;3.6648,2.2332,-.0002;4.9752,.0914,-.0001;-.4905,-.0183,0;-1.0262,-.751,-1.281;-1.0261,-.7509,1.2811;-1.0043,1.4615,0;-2.5833,-.7062,-1.2636;-.6562,-1.788,-1.2961;-.6136,-.2548,-2.1735;-2.5833,-.7061,1.2637;-.6562,-1.7879,1.2962;-.6135,-.2547,2.1735;-2.5614,1.4768,0;-.5976,1.9792,-.8829;-.5976,1.9793,.8828;-2.931,.0257,0;-2.9792,-.1791,-2.1457;-3.0142,-1.7198,-1.262;-3.0142,-1.7197,1.2623;-2.9791,-.1789,2.1458;-2.9593,1.9902,-.889;-2.9593,1.9904,.8889; 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 -0.0246240299 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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;14;15;18;21;24;5;8;9;10;16;17;19;20;22;23;25;26;27;28;29;30/rA:30nC0C0C0C0H0C0C0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.04,-.0137,0;1.8079,-1.1935,0;1.7832,1.1518,-.0001;3.2021,-1.1521,0;1.3044,-2.1644,.0001;3.1556,1.2634,-.0001;3.8827,.0674,-.0001;3.7667,-2.0869,.0001;3.6606,2.2327,-.0002;4.9752,.0907,-.0001;-.4791,-.0164,0;-1.0211,-.7426,-1.268;-1.021,-.7425,1.2681;-.9994,1.4491,0;-2.5823,-.703,-1.2564;-.6547,-1.7806,-1.2854;-.6135,-.2494,-2.1642;-2.5823,-.7029,1.2566;-.6547,-1.7805,1.2855;-.6134,-.2493,2.1642;-2.5595,1.4674,0;-.5976,1.9712,-.8823;-.5976,1.9713,.8822;-2.9671,.0249,0;-2.9675,-.1817,-2.1465;-3.0009,-1.7217,-1.265;-3.0009,-1.7216,1.2653;-2.9674,-.1814,2.1466;-2.9469,1.9905,-.888;-2.9469,1.9906,.8878; 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 -0.0246353105 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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;14;15;18;21;24;5;8;9;10;16;17;19;20;22;23;25;26;27;28;29;30/rA:30nC0C0C0C0H0C0C0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0485,-.0135,0;1.8113,-1.1952,0;1.7889,1.1519,-.0001;3.2049,-1.1543,0;1.3056,-2.1648,.0001;3.1608,1.2616,-.0001;3.8861,.0648,-.0001;3.7689,-2.0895,.0001;3.6662,2.2305,-.0002;4.9785,.0871,-.0001;-.4724,-.011,0;-1.0204,-.7306,-1.2564;-1.0204,-.7305,1.2564;-1.0009,1.4406,0;-2.5849,-.7028,-1.2493;-.6523,-1.7678,-1.2773;-.6201,-.2365,-2.1554;-2.5848,-.7026,1.2495;-.6523,-1.7677,1.2774;-.62,-.2364,2.1555;-2.5639,1.4569,0;-.6039,1.9674,-.8821;-.6039,1.9674,.882;-2.9957,.0217,0;-2.9645,-.188,-2.1453;-2.9883,-1.7276,-1.2629;-2.9883,-1.7274,1.2632;-2.9644,-.1877,2.1454;-2.9435,1.9859,-.8876;-2.9435,1.986,.8874; 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 -0.0246571993 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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;14;15;18;21;24;5;8;9;10;16;17;19;20;22;23;25;26;27;28;29;30/rA:30nC0C0C0C0H0C0C0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0429,-.0029,0;1.8001,-1.1897,0;1.7956,1.157,-.0001;3.1942,-1.1605,0;1.2888,-2.1565,.0001;3.169,1.2552,-.0001;3.8854,.0532,-.0001;3.7503,-2.1006,.0001;3.6835,2.2193,-.0002;4.9781,.0665,-.0001;-.4686,-.0028,0;-1.0143,-.7195,-1.2592;-1.0143,-.7194,1.2592;-1.0069,1.4475,0;-2.5804,-.711,-1.2475;-.6331,-1.7512,-1.2898;-.624,-.2114,-2.1544;-2.5803,-.7109,1.2476;-.6331,-1.7512,1.2899;-.6239,-.2112,2.1544;-2.5718,1.4491,0;-.6137,1.9759,-.8825;-.6138,1.976,.8824;-2.9936,.0137,0;-2.969,-.2071,-2.1454;-2.9675,-1.7425,-1.2556;-2.9675,-1.7423,1.256;-2.9689,-.2068,2.1455;-2.9544,1.9752,-.8872;-2.9545,1.9753,.887; 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 -0.0246117584 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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;14;15;18;21;24;5;8;9;10;16;17;19;20;22;23;25;26;27;28;29;30/rA:30nC0C0C0C0H0C0C0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0555,-.0002,0;1.8043,-1.19,0;1.8064,1.1575,-.0001;3.1979,-1.1656,0;1.284,-2.1512,.0001;3.1798,1.2517,-.0001;3.8915,.046,-.0001;3.7495,-2.1081,0;3.6988,2.2133,-.0002;4.984,.0552,-.0001;-.4787,.0077,0;-1.0172,-.7099,-1.2633;-1.0171,-.7098,1.2634;-1.0158,1.4544,0;-2.5815,-.7192,-1.2469;-.6227,-1.7375,-1.3131;-.6382,-.1872,-2.1565;-2.5814,-.719,1.247;-.6227,-1.7375,1.3132;-.6381,-.187,2.1565;-2.5799,1.4479,-.0001;-.6303,1.9902,-.8828;-.6303,1.9903,.8828;-3.0024,.0059,0;-2.979,-.2261,-2.1476;-2.9584,-1.7532,-1.2423;-2.9584,-1.7531,1.2426;-2.9789,-.2258,2.1477;-2.9675,1.9719,-.8873;-2.9675,1.972,.8871; 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 -0.0246143790 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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;14;15;18;21;24;5;8;9;10;16;17;19;20;22;23;25;26;27;28;29;30/rA:30nC0C0C0C0H0C0C0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0414,.0046,0;1.8005,-1.1874,0;1.8088,1.1581,-.0001;3.1947,-1.1689,0;1.2843,-2.153,.0001;3.1846,1.2456,-.0001;3.8945,.0398,-.0001;3.7451,-2.1126,0;3.7107,2.2045,-.0002;4.988,.0437,-.0001;-.4624,.0114,0;-1.0157,-.6988,-1.2653;-1.0156,-.6987,1.2653;-1.0195,1.4568,0;-2.5821,-.7241,-1.2427;-.606,-1.7179,-1.3306;-.6465,-.1544,-2.1488;-2.582,-.7239,1.2428;-.606,-1.7178,1.3307;-.6465,-.1543,2.1488;-2.5875,1.4421,-.0001;-.6339,1.9887,-.8819;-.6339,1.9888,.8819;-2.9966,.0017,0;-2.9957,-.2496,-2.1467;-2.947,-1.7636,-1.2259;-2.947,-1.7635,1.2262;-2.9956,-.2493,2.1468;-2.9827,1.9633,-.8857;-2.9827,1.9634,.8855; 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 -0.0246273446 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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;14;15;18;21;24;5;8;9;10;16;17;19;20;22;23;25;26;27;28;29;30/rA:30nC0C0C0C0H0C0C0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0512,.0092,0;1.7925,-1.1863,0;1.8126,1.1597,-.0001;3.1864,-1.1727,0;1.2697,-2.1465,.0001;3.1871,1.2434,-.0001;3.8905,.0332,-.0001;3.7305,-2.1196,0;3.7134,2.2009,-.0002;4.9832,.0335,-.0001;-.4795,.0173,0;-1.0102,-.6915,-1.2682;-1.0101,-.6914,1.2683;-1.0216,1.461,0;-2.5751,-.7301,-1.2453;-.5946,-1.7078,-1.3404;-.6432,-.1396,-2.148;-2.5751,-.73,1.2455;-.5946,-1.7077,1.3406;-.6432,-.1394,2.148;-2.5889,1.4402,-.0001;-.6395,1.9969,-.8831;-.6395,1.9969,.883;-3.0002,-.0042,0;-2.989,-.2604,-2.1504;-2.9266,-1.7746,-1.2279;-2.9266,-1.7744,1.2282;-2.9889,-.2601,2.1505;-2.9814,1.9611,-.8869;-2.9814,1.9612,.8867; 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 -0.0246563178 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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;14;15;18;21;24;5;8;9;10;16;17;19;20;22;23;25;26;27;28;29;30/rA:30nC0C0C0C0H0C0C0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0472,.0127,0;1.7892,-1.1833,0;1.8093,1.1651,-.0001;3.1831,-1.1726,0;1.2643,-2.1426,.0001;3.1853,1.2435,-.0001;3.8881,.0331,-.0001;3.727,-2.1198,0;3.7116,2.2015,-.0002;4.9809,.0344,-.0001;-.4702,.0176,0;-1.0075,-.7026,-1.2615;-1.0075,-.7025,1.2616;-1.0255,1.4615,0;-2.5722,-.723,-1.2486;-.6128,-1.728,-1.3004;-.6246,-.1852,-2.1543;-2.5722,-.7229,1.2487;-.6128,-1.7279,1.3006;-.6245,-.185,2.1544;-2.5915,1.4378,0;-.6426,1.9986,-.8823;-.6426,1.9986,.8822;-2.9958,-.0039,0;-2.9658,-.2268,-2.1483;-2.9432,-1.76,-1.2559;-2.9432,-1.7599,1.2562;-2.9657,-.2266,2.1484;-2.9809,1.9598,-.8872;-2.9809,1.9599,.887; 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 -0.0246300520 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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;14;15;18;21;24;5;8;9;10;16;17;19;20;22;23;25;26;27;28;29;30/rA:30nC0C0C0C0H0C0C0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0487,.0075,0;1.7995,-1.1841,0;1.8126,1.1592,-.0001;3.193,-1.1652,0;1.2884,-2.1505,.0001;3.185,1.251,-.0001;3.8921,.043,-.0001;3.7478,-2.1057,0;3.706,2.2112,-.0002;4.9849,.0528,-.0001;-.479,.0106,0;-1.0137,-.7147,-1.2582;-1.0137,-.7146,1.2583;-1.0175,1.4544,0;-2.5799,-.7161,-1.2486;-.6314,-1.7481,-1.2811;-.6229,-.2126,-2.1571;-2.5798,-.7159,1.2488;-.6314,-1.748,1.2812;-.6228,-.2125,2.1572;-2.5841,1.4448,0;-.6273,1.9816,-.8832;-.6274,1.9817,.8831;-3.0004,.0016,0;-2.979,-.2079,-2.14;-2.9718,-1.7449,-1.254;-2.9718,-1.7447,1.2543;-2.9789,-.2076,2.1401;-2.9767,1.9663,-.8864;-2.9767,1.9664,.8863; 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 -0.0246285355 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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;14;15;18;21;24;5;8;9;10;16;17;19;20;22;23;25;26;27;28;29;30/rA:30nC0C0C0C0H0C0C0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0491,.0014,0;1.8036,-1.1882,0;1.7987,1.1614,-.0001;3.1976,-1.1619,0;1.2897,-2.1537,.0001;3.1742,1.2529,-.0001;3.8902,.0506,-.0001;3.7532,-2.102,.0001;3.6891,2.2179,-.0002;4.983,.0647,-.0001;-.4683,.0039,0;-1.0166,-.7254,-1.2555;-1.0166,-.7253,1.2555;-1.0134,1.4503,0;-2.5822,-.708,-1.251;-.6447,-1.7627,-1.2667;-.6152,-.2395,-2.1587;-2.5822,-.7078,1.2512;-.6447,-1.7626,1.2667;-.6151,-.2394,2.1588;-2.5786,1.4484,-.0001;-.6219,1.9817,-.8822;-.6219,1.9817,.8821;-2.9964,.0084,0;-2.9625,-.1915,-2.1479;-2.9771,-1.7375,-1.2752;-2.9771,-1.7373,1.2756;-2.9624,-.1911,2.148;-2.96,1.9782,-.8872;-2.9601,1.9783,.887; 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 -0.0246289197 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= 289 289 289 289 289 MxSgAt= 30 MxSgA2= 30. 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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;14;15;18;21;24;5;8;9;10;16;17;19;20;22;23;25;26;27;28;29;30/rA:30nC0C0C0C0H0C0C0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0488,.0031,0;1.8013,-1.1878,0;1.804,1.1596,-.0001;3.1951,-1.1649,0;1.285,-2.1519,.0001;3.1787,1.2504,-.0001;3.891,.0458,-.0001;3.7475,-2.1069,.0001;3.6976,2.2128,-.0002;4.9837,.0553,-.0001;-.4712,.0079,0;-1.0153,-.714,-1.26;-1.0153,-.7139,1.26;-1.016,1.4535,0;-2.5806,-.7153,-1.2484;-.628,-1.744,-1.293;-.6269,-.2048,-2.1555;-2.5806,-.7151,1.2485;-.6281,-1.744,1.2931;-.6268,-.2047,2.1555;-2.5819,1.4458,-.0001;-.6274,1.9858,-.8825;-.6274,1.9858,.8824;-2.9979,.0045,0;-2.9734,-.2139,-2.147;-2.9631,-1.7484,-1.2565;-2.9632,-1.7482,1.2568;-2.9733,-.2136,2.1471;-2.9688,1.9712,-.887;-2.9689,1.9713,.8868; 1 open 1 0 1 -542.154971247494 -542.216524053550 -0.061552806056 -542.284862185133 -0.068338131583 -542.301955539983 -0.017093354851 -542.305233641650 -0.003278101667 -542.307892839587 -0.002659197937 -542.308980642692 -0.001087803105 -542.309736741778 -0.000756099085 -542.310014190327 -0.000277448549 -542.310269583184 -0.000255392857 -542.310489010942 -0.000219427759 -542.310621486562 -0.000132475620 -542.310715367515 -0.000093880952 -542.310812346700 -0.000096979186 -542.310846120136 -0.000033773435 -542.310862138070 -0.000016017934 -542.310870048020 -0.000007909950 -542.310874191876 -0.000004143856 -542.310876920855 -0.000002728979 -542.310878735750 -0.000001814895 -542.310899571008 -0.000020835258 -542.310880276795 0.000019294213 -542.310881029756 -0.000000752961 -542.310881048381 -0.000000018625 -542.310881096145 -0.000000047764 -542.310881117181 -0.000000021036 -542.310881141703 -0.000000024522 -542.310881175100 -0.000000033397 -542.310881213916 -0.000000038816 -542.310881270406 -0.000000056491 -542.310881359849 -0.000000089443 -542.310881489997 -0.000000130148 -542.310881840557 -0.000000350560 -542.310882558021 -0.000000717463 -542.310883215971 -0.000000657950 -542.310883324003 -0.000000108032 -542.310883677913 -0.000000353911 -542.310883818831 -0.000000140918 -542.310883893578 -0.000000074747 -542.310883903561 -0.000000009982 -542.310883907947 -0.000000004386 -542.310883912513 -0.000000004566 -542.310883914365 -0.000000001852 -542.310883914557 -0.000000000192 -542.310883914578 -0.000000000020 -542.310883914578 -0.000000000001 -542.310883914572 0.000000000006 -542.310883915 47 0.0000 5.358674433559e+02 -2.982004159905e+03 1.039379685626e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221050556 LenY= 3220966015 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Using compressed storage, NAtomX= 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. 8997 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2946624189. 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= 38226 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= 2.43D-14 1.08D-09 XBig12= 2.45D-01 1.68D-01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 2.43D-14 1.08D-09 XBig12= 5.10D-02 4.55D-02. 87 vectors produced by pass 2 Test12= 2.43D-14 1.08D-09 XBig12= 1.10D-03 4.59D-03. 87 vectors produced by pass 3 Test12= 2.43D-14 1.08D-09 XBig12= 1.27D-05 4.60D-04. 87 vectors produced by pass 4 Test12= 2.43D-14 1.08D-09 XBig12= 8.90D-08 3.06D-05. 87 vectors produced by pass 5 Test12= 2.43D-14 1.08D-09 XBig12= 5.41D-10 1.88D-06. 86 vectors produced by pass 6 Test12= 2.43D-14 1.08D-09 XBig12= 2.45D-12 2.56D-07. 34 vectors produced by pass 7 Test12= 2.43D-14 1.08D-09 XBig12= 2.28D-14 2.61D-08. 2 vectors produced by pass 8 Test12= 2.43D-14 1.08D-09 XBig12= 1.67D-16 2.89D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 644 with 93 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 242.982 25.603 187.990 -0.003 -0.004 118.796 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 H C C H H H C C C C C H H C H H C H H C H H H H H H 13 13 13 13 1 13 13 1 1 1 13 13 13 13 13 1 1 13 1 1 13 1 1 13 1 1 1 1 1 1 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00041 0.00015 0.00114 -0.00009 -0.00005 0.00005 0.00009 0.00001 0.00001 0.00002 -0.00005 -0.00018 -0.00018 -0.00024 0.00005 -0.00000 -0.00000 0.00005 -0.00000 -0.00000 0.00005 0.00000 0.00000 -0.00037 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00014 0.00005 0.00041 -0.00003 -0.00002 0.00002 0.00003 0.00000 0.00000 0.00001 -0.00002 -0.00006 -0.00006 -0.00009 0.00002 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0.8564 -1.0E-4 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 7 C 13 -0.6988 0.7153 -0.0 0.0 1.0E-4 1.0 0.7153 0.6988 -0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 8 H 1 -0.0 1.0E-4 1.0 -0.2865 0.9581 -1.0E-4 0.9581 0.2865 -0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 9 H 1 0.1804 0.9836 -0.0 0.0 0.0 1.0 0.9836 -0.1804 -0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 10 H 1 0.0 0.0 1.0 9.0E-4 1.0 -0.0 1.0 -9.0E-4 -0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 11 C 13 -0.5506 0.4812 0.6821 0.829 0.2198 0.5142 0.0975 0.8486 -0.52 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 12 C 13 0.5506 -0.4812 0.6821 0.829 0.2198 -0.5142 0.0976 0.8486 0.52 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 13 C 13 0.2387 0.9711 0.0 0.9711 -0.2387 5.0E-4 -5.0E-4 1.0E-4 1.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 14 C 13 0.5381 0.3895 0.7475 0.0637 0.8655 -0.4968 0.8405 -0.3149 -0.441 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 15 C 13 -0.5176 0.8071 0.2839 -0.1668 -0.4206 0.8918 0.8392 0.4142 0.3524 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 16 H 1 -0.4936 -0.1298 0.8599 -0.6691 0.6884 -0.2801 0.5556 0.7136 0.4267 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 17 H 1 -0.5381 -0.3894 0.7475 0.0637 0.8655 0.4968 0.8405 -0.3149 0.4409 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 18 C 13 -0.5176 0.8071 -0.284 0.1669 0.4207 0.8917 0.8392 0.4142 -0.3525 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 19 H 1 0.4937 0.1299 0.8599 -0.6691 0.6884 0.2801 0.5556 0.7136 -0.4268 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 20 H 1 -0.5677 0.8232 -0.0 0.0 0.0 1.0 0.8232 0.5677 -0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 21 C 13 0.2816 0.8921 -0.3534 -0.295 0.4309 0.8528 0.9131 -0.1359 0.3845 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 22 H 1 0.2816 0.8921 0.3533 0.2951 -0.4309 0.8528 0.913 -0.1359 -0.3846 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 23 H 1 1.0 -0.0031 -0.0 0.0 1.0E-4 1.0 0.0031 1.0 -1.0E-4 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 24 C 13 0.2019 0.1379 0.9697 0.9301 -0.3372 -0.1457 0.3068 0.9313 -0.1963 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 25 H 1 0.217 0.7324 0.6454 0.9 -0.4061 0.1582 -0.378 -0.5465 0.7473 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 26 H 1 0.217 0.7323 -0.6455 0.9 -0.4061 -0.1582 0.378 0.5466 0.7472 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 27 H 1 -0.2018 -0.1377 0.9697 0.9301 -0.3371 0.1457 0.3068 0.9314 0.1961 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 28 H 1 -0.1916 0.9254 -0.3269 -0.4621 0.2088 0.8619 0.8659 0.3162 0.3876 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 29 H 1 -1.16302174e+00 -5.76283028e-01 4.72341992e-05 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 1 6 6 1 1 1 6 6 6 6 6 1 1 6 1 1 6 1 1 6 1 1 1 1 1 1 0.000000269 -0.000001026 0.000000036 -0.000001106 -0.000001503 0.000000039 -0.000000153 -0.000001052 -0.000000024 -0.000000723 -0.000001225 0.000000030 -0.000000690 -0.000000138 -0.000000023 0.000001218 -0.000001012 -0.000000014 0.000000565 -0.000002510 -0.000000096 -0.000000948 -0.000001910 -0.000000030 0.000001031 -0.000002004 0.000000014 -0.000000129 -0.000002351 0.000000040 0.000000199 0.000000195 0.000000151 -0.000000115 0.000000212 0.000000040 0.000000004 -0.000000404 0.000000098 0.000000909 0.000000750 -0.000000216 -0.000000450 0.000000974 0.000000030 -0.000000832 0.000000197 0.000000029 -0.000000148 0.000000158 0.000000003 -0.000000396 0.000001211 0.000000216 -0.000000982 0.000000619 -0.000000014 -0.000000097 0.000000312 0.000000003 0.000000563 0.000001131 0.000000365 0.000000862 0.000000075 0.000000038 0.000000965 0.000000062 0.000000062 -0.000000327 0.000001373 -0.000000598 -0.000000104 0.000001457 0.000000060 -0.000000680 0.000001385 0.000000005 -0.000000718 0.000001378 -0.000000016 -0.000000021 0.000001197 -0.000000057 0.000000969 0.000001260 -0.000000068 0.000001068 0.000001189 -0.000000103 0.000002510 0.000000807 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 0 1 -542.136332774770 -542.203705339456 -0.067372564686 -542.278219565210 -0.074514225754 -542.300250413190 -0.022030847980 -542.304372938084 -0.004122524894 -542.307569364602 -0.003196426517 -542.308876048110 -0.001306683508 -542.309766356632 -0.000890308522 -542.310103086665 -0.000336730032 -542.310494482620 -0.000391395956 -542.310796828259 -0.000302345638 -542.311001052715 -0.000204224456 -542.311160849833 -0.000159797118 -542.311312573280 -0.000151723446 -542.311351090986 -0.000038517706 -542.311366788380 -0.000015697394 -542.311369951256 -0.000003162876 -542.311371090080 -0.000001138825 -542.311371525945 -0.000000435864 -542.311368179824 0.000003346121 -542.311368850865 -0.000000671041 -542.311368845048 0.000000005816 -542.311368873661 -0.000000028612 -542.311368875226 -0.000000001565 -542.311368875833 -0.000000000607 -542.311368876191 -0.000000000358 -542.311368876556 -0.000000000365 -542.311368876976 -0.000000000420 -542.311368877384 -0.000000000408 -542.311368877908 -0.000000000524 -542.311368878458 -0.000000000550 -542.311368879126 -0.000000000669 -542.311368879747 -0.000000000620 -542.311368879843 -0.000000000096 -542.311368879844 -0.000000000001 -542.311368879839 0.000000000005 -542.311368880 36 -0.0000 5.359274199354e+02 -2.981219820864e+03 1.038971553916e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221050556 LenY= 3220966015 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -542.117880067500 -542.191965474384 -0.074085406884 -542.276448178683 -0.084482704299 -542.300804405047 -0.024356226364 -542.305343778890 -0.004539373843 -542.308589192336 -0.003245413447 -542.309922009949 -0.001332817612 -542.310725225432 -0.000803215484 -542.311105823276 -0.000380597844 -542.311504564646 -0.000398741370 -542.311840230012 -0.000335665366 -542.312067737371 -0.000227507360 -542.312250623123 -0.000182885752 -542.312363214143 -0.000112591019 -542.312385099052 -0.000021884910 -542.312390281552 -0.000005182500 -542.312390841892 -0.000000560339 -542.312382670748 0.000008171143 -542.312383445636 -0.000000774887 -542.312383473317 -0.000000027682 -542.312383499767 -0.000000026449 -542.312383509090 -0.000000009323 -542.312383518129 -0.000000009039 -542.312383523636 -0.000000005507 -542.312383524862 -0.000000001226 -542.312383525105 -0.000000000243 -542.312383525166 -0.000000000060 -542.312383525181 -0.000000000015 -542.312383525197 -0.000000000016 -542.312383525206 -0.000000000009 -542.312383525233 -0.000000000026 -542.312383525249 -0.000000000016 -542.312383525282 -0.000000000033 -542.312383525291 -0.000000000009 -542.312383525302 -0.000000000011 -542.312383525 35 -0.0000 5.359815251960e+02 -2.979970434647e+03 1.038333200847e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221050556 LenY= 3220966015 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -542.102914931928 -542.183110834293 -0.080195902365 -542.277621519528 -0.094510685235 -542.302286443825 -0.024664924297 -542.306859828638 -0.004573384813 -542.309920355334 -0.003060526697 -542.311154063850 -0.001233708515 -542.311837980434 -0.000683916584 -542.312223193685 -0.000385213251 -542.312597861181 -0.000374667496 -542.312954778367 -0.000356917186 -542.313177416533 -0.000222638166 -542.313354606330 -0.000177189797 -542.313444008673 -0.000089402343 -542.313459640985 -0.000015632312 -542.313462233316 -0.000002592331 -542.313450186622 0.000012046693 -542.313450905555 -0.000000718932 -542.313450991466 -0.000000085912 -542.313451029121 -0.000000037655 -542.313451083729 -0.000000054607 -542.313451111424 -0.000000027695 -542.313451120535 -0.000000009111 -542.313451122019 -0.000000001484 -542.313451123081 -0.000000001062 -542.313451124278 -0.000000001197 -542.313451125356 -0.000000001078 -542.313451126845 -0.000000001489 -542.313451128529 -0.000000001685 -542.313451129395 -0.000000000866 -542.313451129493 -0.000000000098 -542.313451129507 -0.000000000015 -542.313451129507 0.000000000001 -542.313451130 33 -0.0000 5.360062147917e+02 -2.977577825656e+03 1.037135696476e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221050556 LenY= 3220966015 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -542.091935582928 -542.176939034619 -0.085003451691 -542.279205954916 -0.102266920297 -542.303761229985 -0.024555275068 -542.308276901331 -0.004515671346 -542.311163999116 -0.002887097785 -542.312294789446 -0.001130790329 -542.312888368884 -0.000593579438 -542.313253007904 -0.000364639020 -542.313601878282 -0.000348870378 -542.313960022044 -0.000358143762 -542.314167495454 -0.000207473410 -542.314340012524 -0.000172517070 -542.314424566983 -0.000084554459 -542.314440840195 -0.000016273211 -542.314443747660 -0.000002907465 -542.314431281290 0.000012466370 -542.314432108580 -0.000000827289 -542.314432199740 -0.000000091160 -542.314432238780 -0.000000039041 -542.314432299612 -0.000000060832 -542.314432324225 -0.000000024612 -542.314432332679 -0.000000008455 -542.314432334009 -0.000000001330 -542.314432335120 -0.000000001110 -542.314432336452 -0.000000001333 -542.314432337687 -0.000000001235 -542.314432339393 -0.000000001706 -542.314432341298 -0.000000001904 -542.314432342030 -0.000000000733 -542.314432342100 -0.000000000070 -542.314432342104 -0.000000000004 -542.314432342108 -0.000000000004 -542.314432342 33 -0.0000 5.359981387947e+02 -2.974329577412e+03 1.035522440529e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221050556 LenY= 3220966015 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -542.084047447775 -542.172831353035 -0.088783905260 -542.281185599742 -0.108354246707 -542.305184052243 -0.023998452501 -542.309572051372 -0.004387999129 -542.312288191274 -0.002716139903 -542.313306931117 -0.001018739843 -542.313832437288 -0.000525506170 -542.314185514938 -0.000353077651 -542.314521005615 -0.000335490676 -542.314881361121 -0.000360355506 -542.315082202658 -0.000200841537 -542.315248922266 -0.000166719608 -542.315329360437 -0.000080438171 -542.315345323514 -0.000015963077 -542.315348425308 -0.000003101794 -542.315339170025 0.000009255283 -542.315340032960 -0.000000862936 -542.315340123459 -0.000000090498 -542.315340162961 -0.000000039502 -542.315340213813 -0.000000050852 -542.315340248440 -0.000000034627 -542.315340259946 -0.000000011506 -542.315340261389 -0.000000001442 -542.315340262490 -0.000000001101 -542.315340263615 -0.000000001125 -542.315340264618 -0.000000001003 -542.315340266238 -0.000000001620 -542.315340268078 -0.000000001839 -542.315340268851 -0.000000000773 -542.315340268938 -0.000000000087 -542.315340268938 0.000000000000 -542.315340268937 0.000000000001 -542.315340269 33 -0.0000 5.360080227647e+02 -2.971454817906e+03 1.034083892246e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221050556 LenY= 3220966015 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -542.077484512034 -542.169297482105 -0.091812970071 -542.282479612023 -0.113182129919 -542.306342400308 -0.023862788285 -542.310708694963 -0.004366294655 -542.313364883990 -0.002656189027 -542.314309455160 -0.000944571170 -542.314769215593 -0.000459760433 -542.315079933684 -0.000310718091 -542.315370845302 -0.000290911618 -542.315700062145 -0.000329216843 -542.315895061660 -0.000194999515 -542.316064040438 -0.000168978778 -542.316154821469 -0.000090781031 -542.316175135656 -0.000020314187 -542.316178297193 -0.000003161537 -542.316169337604 0.000008959590 -542.316170165121 -0.000000827518 -542.316170255735 -0.000000090613 -542.316170296761 -0.000000041026 -542.316170352135 -0.000000055375 -542.316170390784 -0.000000038649 -542.316170401440 -0.000000010657 -542.316170403295 -0.000000001854 -542.316170404788 -0.000000001493 -542.316170406527 -0.000000001739 -542.316170408369 -0.000000001842 -542.316170411135 -0.000000002766 -542.316170413886 -0.000000002751 -542.316170414758 -0.000000000872 -542.316170414809 -0.000000000051 -542.316170414814 -0.000000000005 -542.316170414814 -0.000000000000 -542.316170415 33 -0.0000 5.359801787776e+02 -2.968049471978e+03 1.032398701172e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221050556 LenY= 3220966015 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -542.072455482839 -542.167224776999 -0.094769294160 -542.284746784559 -0.117522007560 -542.307656302751 -0.022909518191 -542.311776043232 -0.004119740482 -542.314202135254 -0.002426092021 -542.315032432134 -0.000830296880 -542.315460284971 -0.000427852837 -542.315789415411 -0.000329130441 -542.316103541332 -0.000314125920 -542.316460785266 -0.000357243935 -542.316651382258 -0.000190596992 -542.316807289549 -0.000155907291 -542.316884037048 -0.000076747499 -542.316900620898 -0.000016583849 -542.316903332234 -0.000002711336 -542.316902260625 0.000001071609 -542.316903055563 -0.000000794938 -542.316903137781 -0.000000082218 -542.316903176963 -0.000000039182 -542.316903224070 -0.000000047108 -542.316903264435 -0.000000040365 -542.316903275350 -0.000000010915 -542.316903277085 -0.000000001734 -542.316903278608 -0.000000001524 -542.316903280131 -0.000000001522 -542.316903281841 -0.000000001710 -542.316903284572 -0.000000002731 -542.316903286947 -0.000000002375 -542.316903287586 -0.000000000638 -542.316903287604 -0.000000000018 -542.316903287613 -0.000000000009 -542.316903288 32 -0.0000 5.360145355954e+02 -2.965686433871e+03 1.031203305404e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221050556 LenY= 3220966015 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -542.067363691974 -542.163934421987 -0.096570730013 -542.284980507005 -0.121046085018 -542.308267060362 -0.023286553357 -542.312545797550 -0.004278737188 -542.315097577733 -0.002551780183 -542.315904838267 -0.000807260534 -542.316265297423 -0.000360459156 -542.316514644751 -0.000249347329 -542.316744353444 -0.000229708692 -542.317011156245 -0.000266802801 -542.317180471651 -0.000169315406 -542.317350543151 -0.000170071500 -542.317453869018 -0.000103325868 -542.317481320981 -0.000027451962 -542.317487288367 -0.000005967386 -542.317488240751 -0.000000952384 -542.317480412221 0.000007828529 -542.317481162845 -0.000000750623 -542.317481180467 -0.000000017622 -542.317481201627 -0.000000021160 -542.317481209791 -0.000000008164 -542.317481219429 -0.000000009639 -542.317481224576 -0.000000005147 -542.317481225082 -0.000000000506 -542.317481225116 -0.000000000034 -542.317481225145 -0.000000000028 -542.317481225133 0.000000000012 -542.317481225 28 0.0000 5.359401019524e+02 -2.961996659748e+03 1.029398144013e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221050556 LenY= 3220966015 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -542.062678824843 -542.162422184004 -0.099743359161 -542.287378733492 -0.124956549488 -542.309565032258 -0.022186298767 -542.313535045700 -0.003970013442 -542.315800463570 -0.002265417870 -542.316506734488 -0.000706270918 -542.316857956639 -0.000351222150 -542.317140348308 -0.000282391670 -542.317411985024 -0.000271636716 -542.317740963260 -0.000328978236 -542.317921150066 -0.000180186806 -542.318071809022 -0.000150658956 -542.318152716572 -0.000080907550 -542.318173167974 -0.000020451403 -542.318176903233 -0.000003735259 -542.318170840890 0.000006062343 -542.318171747663 -0.000000906773 -542.318171832254 -0.000000084590 -542.318171870546 -0.000000038292 -542.318171917499 -0.000000046953 -542.318171954745 -0.000000037245 -542.318171967065 -0.000000012320 -542.318171968935 -0.000000001871 -542.318171970541 -0.000000001605 -542.318171972128 -0.000000001587 -542.318171974028 -0.000000001900 -542.318171977072 -0.000000003043 -542.318171979951 -0.000000002880 -542.318171980816 -0.000000000864 -542.318171980853 -0.000000000038 -542.318171980854 -0.000000000001 -542.318171981 32 0.0000 5.359961582542e+02 -2.960199898669e+03 1.028474693571e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221050556 LenY= 3220966015 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -542.055422196133 -542.158191894510 -0.102769698377 -542.288605809105 -0.130413914595 -542.310466540838 -0.021860731733 -542.314469788223 -0.004003247385 -542.316749846006 -0.002280057783 -542.317407012510 -0.000657166504 -542.317700521724 -0.000293509214 -542.317925014456 -0.000224492732 -542.318116700301 -0.000191685845 -542.318377739875 -0.000261039574 -542.318542006852 -0.000164266977 -542.318700798631 -0.000158791779 -542.318797234855 -0.000096436223 -542.318823749184 -0.000026514330 -542.318829271204 -0.000005522020 -542.318830339182 -0.000001067978 -542.318813045263 0.000017293919 -542.318813836783 -0.000000791521 -542.318813849126 -0.000000012343 -542.318813875967 -0.000000026841 -542.318813882573 -0.000000006606 -542.318813889122 -0.000000006549 -542.318813893855 -0.000000004733 -542.318813894593 -0.000000000738 -542.318813894681 -0.000000000088 -542.318813894702 -0.000000000021 -542.318813894703 -0.000000000002 -542.318813894699 0.000000000005 -542.318813895 29 0.0000 5.359563862156e+02 -2.956884801270e+03 1.026839334489e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221050556 LenY= 3220966015 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -542.050069310799 -542.155841066818 -0.105771756019 -542.290308174945 -0.134467108128 -542.311464833385 -0.021156658439 -542.315305772953 -0.003840939568 -542.317426461314 -0.002120688361 -542.318024595745 -0.000598134430 -542.318302704135 -0.000278108390 -542.318546921378 -0.000244217244 -542.318715860316 -0.000168938937 -542.318986836549 -0.000270976233 -542.319154874278 -0.000168037729 -542.319310045377 -0.000155171100 -542.319399362204 -0.000089316827 -542.319423428453 -0.000024066249 -542.319427328739 -0.000003900286 -542.319403314063 0.000024014676 -542.319404159226 -0.000000845164 -542.319404255578 -0.000000096352 -542.319404299771 -0.000000044193 -542.319404361639 -0.000000061868 -542.319404402926 -0.000000041287 -542.319404417037 -0.000000014111 -542.319404420054 -0.000000003017 -542.319404423197 -0.000000003143 -542.319404427077 -0.000000003880 -542.319404431621 -0.000000004544 -542.319404438878 -0.000000007257 -542.319404443634 -0.000000004756 -542.319404444355 -0.000000000722 -542.319404444387 -0.000000000031 -542.319404444396 -0.000000000009 -542.319404444 32 -0.0000 5.359708579716e+02 -2.954264348969e+03 1.025524277876e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221050556 LenY= 3220966015 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -542.044352389914 -542.152763042107 -0.108410652193 -542.291526859558 -0.138763817450 -542.312261300281 -0.020734440723 -542.316074417364 -0.003813117084 -542.318129773925 -0.002055356561 -542.318687150017 -0.000557376092 -542.318942630793 -0.000255480775 -542.319169412740 -0.000226781948 -542.319300212194 -0.000130799454 -542.319534295848 -0.000234083653 -542.319693517678 -0.000159221830 -542.319847291742 -0.000153774064 -542.319943220418 -0.000095928676 -542.319969926762 -0.000026706344 -542.319975939429 -0.000006012668 -542.319976907235 -0.000000967806 -542.319946799048 0.000030108187 -542.319947556866 -0.000000757818 -542.319947569956 -0.000000013090 -542.319947586143 -0.000000016187 -542.319947592161 -0.000000006019 -542.319947598034 -0.000000005872 -542.319947601931 -0.000000003897 -542.319947602461 -0.000000000530 -542.319947602504 -0.000000000044 -542.319947602531 -0.000000000026 -542.319947602530 0.000000000001 -542.319947603 28 0.0000 5.359554158445e+02 -2.951238890950e+03 1.024021422783e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221050556 LenY= 3220966015 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -542.038706815318 -542.150038913855 -0.111332098536 -542.292946360434 -0.142907446580 -542.313069377978 -0.020123017544 -542.316777903837 -0.003708525859 -542.318701538589 -0.001923634752 -542.319215803530 -0.000514264941 -542.319454590363 -0.000238786833 -542.319639457414 -0.000184867052 -542.319804069483 -0.000164612069 -542.320037547800 -0.000233478318 -542.320192988695 -0.000155440894 -542.320343076974 -0.000150088279 -542.320435896599 -0.000092819625 -542.320461284251 -0.000025387652 -542.320467041611 -0.000005757360 -542.320468134691 -0.000001093080 -542.320438396342 0.000029738349 -542.320439266020 -0.000000869678 -542.320439276234 -0.000000010214 -542.320439298682 -0.000000022448 -542.320439304371 -0.000000005689 -542.320439308489 -0.000000004118 -542.320439312004 -0.000000003515 -542.320439312804 -0.000000000800 -542.320439312904 -0.000000000100 -542.320439312918 -0.000000000015 -542.320439312935 -0.000000000017 -542.320439312936 -0.000000000001 -542.320439312950 -0.000000000014 -542.320439312967 -0.000000000017 -542.320439312980 -0.000000000013 -542.320439313000 -0.000000000020 -542.320439312995 0.000000000005 -542.320439313 34 -0.0000 5.359552916813e+02 -2.948393350746e+03 1.022601402341e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221050556 LenY= 3220966015 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -542.034507054494 -542.147893342094 -0.113386287599 -542.294046783512 -0.146153441418 -542.313722546999 -0.019675763487 -542.317393410573 -0.003670863574 -542.319229012737 -0.001835602164 -542.319726692860 -0.000497680123 -542.319958700663 -0.000232007803 -542.320121960586 -0.000163259923 -542.320278323032 -0.000156362446 -542.320484850254 -0.000206527222 -542.320629704115 -0.000144853861 -542.320777161801 -0.000147457687 -542.320871732731 -0.000094570930 -542.320900669920 -0.000028937189 -542.320907148618 -0.000006478698 -542.320908692722 -0.000001544104 -542.320879807284 0.000028885438 -542.320880631505 -0.000000824221 -542.320880641694 -0.000000010189 -542.320880664410 -0.000000022717 -542.320880670232 -0.000000005822 -542.320880674741 -0.000000004508 -542.320880678507 -0.000000003766 -542.320880679319 -0.000000000812 -542.320880679439 -0.000000000119 -542.320880679484 -0.000000000045 -542.320880679507 -0.000000000023 -542.320880679522 -0.000000000015 -542.320880679558 -0.000000000036 -542.320880679635 -0.000000000077 -542.320880679687 -0.000000000052 -542.320880679692 -0.000000000004 -542.320880679698 -0.000000000006 -542.320880680 34 -0.0000 5.359441134283e+02 -2.945492250431e+03 1.021158470910e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221050556 LenY= 3220966015 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -542.028618116881 -542.144930996951 -0.116312880071 -542.295308325363 -0.150377328412 -542.314379877599 -0.019071552236 -542.317970996115 -0.003591118516 -542.319678705497 -0.001707709382 -542.320172532253 -0.000493826756 -542.320400431690 -0.000227899438 -542.320553323815 -0.000152892125 -542.320702969352 -0.000149645537 -542.320896755630 -0.000193786278 -542.321034344615 -0.000137588985 -542.321176241422 -0.000141896807 -542.321269302541 -0.000093061119 -542.321297057013 -0.000027754472 -542.321303976229 -0.000006919217 -542.321305279427 -0.000001303198 -542.321270130274 0.000035149153 -542.321270875213 -0.000000744939 -542.321270893470 -0.000000018258 -542.321270901744 -0.000000008274 -542.321270906722 -0.000000004978 -542.321270910366 -0.000000003644 -542.321270913801 -0.000000003435 -542.321270914408 -0.000000000607 -542.321270914465 -0.000000000057 -542.321270914485 -0.000000000020 -542.321270914494 -0.000000000009 -542.321270914 28 0.0000 5.359426901760e+02 -2.942673943606e+03 1.019752456286e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221050556 LenY= 3220966015 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -542.025271567780 -542.103926562203 -0.078654994423 -542.303089348517 -0.199162786314 -542.315413445923 -0.012324097406 -542.318514836313 -0.003101390390 -542.320089836253 -0.001574999939 -542.320575206408 -0.000485370155 -542.320809426813 -0.000234220406 -542.320956893719 -0.000147466905 -542.321081896776 -0.000125003058 -542.321262118004 -0.000180221228 -542.321382162552 -0.000120044548 -542.321525630293 -0.000143467741 -542.321612408994 -0.000086778701 -542.321642324479 -0.000029915485 -542.321649706276 -0.000007381796 -542.321651791811 -0.000002085535 -542.321617746191 0.000034045620 -542.321618511656 -0.000000765465 -542.321618529774 -0.000000018117 -542.321618549320 -0.000000019547 -542.321618555795 -0.000000006475 -542.321618560730 -0.000000004934 -542.321618564106 -0.000000003376 -542.321618564937 -0.000000000831 -542.321618565140 -0.000000000203 -542.321618565175 -0.000000000035 -542.321618565178 -0.000000000003 -542.321618565 28 0.0000 5.359324765913e+02 -2.939853198603e+03 1.018348494824e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221050556 LenY= 3220966015 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -542.018353724660 -542.099732379726 -0.081378655066 -542.303621118396 -0.203888738670 -542.315909190252 -0.012288071856 -542.318969610431 -0.003060420179 -542.320457597378 -0.001487986948 -542.320955793882 -0.000498196503 -542.321175776076 -0.000219982194 -542.321310067005 -0.000134290929 -542.321424402509 -0.000114335504 -542.321588887280 -0.000164484771 -542.321703147280 -0.000114260000 -542.321837344969 -0.000134197689 -542.321918810166 -0.000081465197 -542.321947147815 -0.000028337649 -542.321954487215 -0.000007339400 -542.321956526146 -0.000002038931 -542.321929933421 0.000026592725 -542.321930653181 -0.000000719759 -542.321930668879 -0.000000015698 -542.321930682198 -0.000000013320 -542.321930687075 -0.000000004876 -542.321930690566 -0.000000003491 -542.321930693118 -0.000000002553 -542.321930693769 -0.000000000650 -542.321930693933 -0.000000000165 -542.321930693957 -0.000000000024 -542.321930694 27 0.0000 5.359343888244e+02 -2.937107585674e+03 1.016976674107e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221050556 LenY= 3220966015 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -542.016073965623 -542.098656141920 -0.082582176297 -542.304090532985 -0.205434391065 -542.316291389268 -0.012200856283 -542.319339409433 -0.003048020165 -542.320797469198 -0.001458059764 -542.321304067575 -0.000506598377 -542.321511833192 -0.000207765617 -542.321631488313 -0.000119655121 -542.321730956724 -0.000099468411 -542.321870715048 -0.000139758324 -542.321971936821 -0.000101221773 -542.322097822134 -0.000125885313 -542.322181364673 -0.000083542539 -542.322212421401 -0.000031056727 -542.322221964133 -0.000009542732 -542.322224331609 -0.000002367477 -542.322206379035 0.000017952574 -542.322206999684 -0.000000620649 -542.322207014675 -0.000000014990 -542.322207022352 -0.000000007677 -542.322207026872 -0.000000004520 -542.322207029771 -0.000000002899 -542.322207032613 -0.000000002842 -542.322207033067 -0.000000000455 -542.322207033119 -0.000000000052 -542.322207033125 -0.000000000006 -542.322207033135 -0.000000000010 -542.322207033 28 0.0000 5.359232648444e+02 -2.934350433202e+03 1.015604484775e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221050556 LenY= 3220966015 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -542.008592994765 -542.094060178730 -0.085467183966 -542.304465336114 -0.210405157383 -542.316653749687 -0.012188413573 -542.319687862498 -0.003034112812 -542.321095177305 -0.001407314807 -542.321603598679 -0.000508421374 -542.321796450451 -0.000192851772 -542.321906296597 -0.000109846146 -542.321998445763 -0.000092149166 -542.322127569638 -0.000129123875 -542.322223566075 -0.000095996437 -542.322341415724 -0.000117849649 -542.322420536004 -0.000079120281 -542.322448762781 -0.000028226776 -542.322457166680 -0.000008403900 -542.322459245689 -0.000002079008 -542.322449223220 0.000010022469 -542.322449841377 -0.000000618157 -542.322449855851 -0.000000014474 -542.322449863104 -0.000000007253 -542.322449866850 -0.000000003746 -542.322449869559 -0.000000002709 -542.322449872216 -0.000000002657 -542.322449872673 -0.000000000457 -542.322449872738 -0.000000000065 -542.322449872740 -0.000000000002 -542.322449872750 -0.000000000010 -542.322449873 28 0.0000 5.359275257013e+02 -2.931686906294e+03 1.014272666618e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221050556 LenY= 3220966015 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -542.008384573991 -542.094302218449 -0.085917644459 -542.304872377008 -0.210570158559 -542.316930316481 -0.012057939473 -542.319949820504 -0.003019504023 -542.321359233930 -0.001409413426 -542.321866324535 -0.000507090605 -542.322051975334 -0.000185650799 -542.322150473066 -0.000098497732 -542.322230525070 -0.000080052004 -542.322339115411 -0.000108590340 -542.322423123972 -0.000084008561 -542.322533504023 -0.000110380052 -542.322617936792 -0.000084432769 -542.322650007011 -0.000032070218 -542.322661122881 -0.000011115870 -542.322664087735 -0.000002964854 -542.322657257787 0.000006829948 -542.322657934790 -0.000000677003 -542.322657951601 -0.000000016811 -542.322657961820 -0.000000010219 -542.322657966772 -0.000000004953 -542.322657971531 -0.000000004759 -542.322657975229 -0.000000003698 -542.322657975728 -0.000000000499 -542.322657975807 -0.000000000079 -542.322657975833 -0.000000000026 -542.322657975840 -0.000000000007 -542.322657975848 -0.000000000008 -542.322657975851 -0.000000000004 -542.322657975881 -0.000000000030 -542.322657975920 -0.000000000038 -542.322657975949 -0.000000000029 -542.322657975947 0.000000000002 -542.322657976 34 -0.0000 5.359135264672e+02 -2.929010092749e+03 1.012941932529e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221050556 LenY= 3220966015 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -541.999844119124 -542.088956911601 -0.089112792477 -542.305207034259 -0.216250122658 -542.317229300417 -0.012022266158 -542.320209091527 -0.002979791110 -542.321599470921 -0.001390379394 -542.322088822640 -0.000489351718 -542.322265251910 -0.000176429270 -542.322356685969 -0.000091434059 -542.322432996235 -0.000076310266 -542.322536995251 -0.000103999016 -542.322621736332 -0.000084741082 -542.322727874087 -0.000106137755 -542.322807934665 -0.000080060579 -542.322834428048 -0.000026493382 -542.322842506729 -0.000008078682 -542.322844498260 -0.000001991530 -542.322837719470 0.000006778790 -542.322838324247 -0.000000604777 -542.322838337330 -0.000000013084 -542.322838345462 -0.000000008132 -542.322838348738 -0.000000003276 -542.322838351728 -0.000000002990 -542.322838354488 -0.000000002759 -542.322838355038 -0.000000000550 -542.322838355147 -0.000000000108 -542.322838355199 -0.000000000053 -542.322838355249 -0.000000000049 -542.322838355322 -0.000000000074 -542.322838355412 -0.000000000090 -542.322838355613 -0.000000000201 -542.322838355674 -0.000000000060 -542.322838355679 -0.000000000005 -542.322838356 33 -0.0000 5.359226059694e+02 -2.926482543331e+03 1.011675527364e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221050556 LenY= 3220966015 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -542.001357254265 -542.090316559496 -0.088959305230 -542.305430423619 -0.215113864123 -542.317357239236 -0.011926815617 -542.320391293289 -0.003034054053 -542.321796704217 -0.001405410929 -542.322294212523 -0.000497508306 -542.322461671330 -0.000167458807 -542.322543864444 -0.000082193114 -542.322609005919 -0.000065141475 -542.322693967510 -0.000084961591 -542.322763761563 -0.000069794053 -542.322861627749 -0.000097866186 -542.322946495871 -0.000084868122 -542.322979402530 -0.000032906659 -542.322992240959 -0.000012838429 -542.322996244814 -0.000004003855 -542.322984331294 0.000011913520 -542.322984876245 -0.000000544950 -542.322984891692 -0.000000015448 -542.322984902613 -0.000000010921 -542.322984907582 -0.000000004968 -542.322984912901 -0.000000005320 -542.322984916857 -0.000000003956 -542.322984917484 -0.000000000627 -542.322984917679 -0.000000000195 -542.322984917818 -0.000000000139 -542.322984917955 -0.000000000137 -542.322984918202 -0.000000000247 -542.322984918548 -0.000000000346 -542.322984919114 -0.000000000567 -542.322984919222 -0.000000000108 -542.322984919224 -0.000000000002 -542.322984919228 -0.000000000004 -542.322984919 34 -0.0000 5.359033210137e+02 -2.923871350385e+03 1.010380153514e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221050556 LenY= 3220966015 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -541.992740903889 -542.084847058110 -0.092106154221 -542.305633314435 -0.220786256326 -542.317618597361 -0.011985282925 -542.320599367386 -0.002980770025 -542.321997928149 -0.001398560763 -542.322464286900 -0.000466358752 -542.322624480007 -0.000160193107 -542.322701615955 -0.000077135948 -542.322765010203 -0.000063394248 -542.322848638063 -0.000083627860 -542.322921160383 -0.000072522320 -542.323013796655 -0.000092636273 -542.323092323438 -0.000078526782 -542.323118645940 -0.000026322502 -542.323127900528 -0.000009254588 -542.323130272756 -0.000002372228 -542.323113239998 0.000017032758 -542.323113772210 -0.000000532212 -542.323113785131 -0.000000012921 -542.323113793927 -0.000000008796 -542.323113797612 -0.000000003686 -542.323113801240 -0.000000003628 -542.323113804359 -0.000000003119 -542.323113804972 -0.000000000613 -542.323113805127 -0.000000000155 -542.323113805240 -0.000000000113 -542.323113805354 -0.000000000114 -542.323113805534 -0.000000000180 -542.323113805803 -0.000000000269 -542.323113806166 -0.000000000363 -542.323113806227 -0.000000000061 -542.323113806221 0.000000000007 -542.323113806 33 -0.0000 5.359188099182e+02 -2.921531497076e+03 1.009203794324e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221050556 LenY= 3220966015 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -541.994327191119 -542.086248528703 -0.091921337584 -542.305833599754 -0.219585071052 -542.317654190264 -0.011820590510 -542.320732272825 -0.003078082561 -542.322145636620 -0.001413363795 -542.322623973892 -0.000478337272 -542.322775337182 -0.000151363290 -542.322844702519 -0.000069365337 -542.322898159790 -0.000053457271 -542.322964757004 -0.000066597214 -542.323021367026 -0.000056610022 -542.323102717902 -0.000081350876 -542.323182840991 -0.000080123089 -542.323214655941 -0.000031814950 -542.323228019720 -0.000013363779 -542.323232681416 -0.000004661696 -542.323212378099 0.000020303317 -542.323212921549 -0.000000543450 -542.323212935179 -0.000000013630 -542.323212950005 -0.000000014826 -542.323212954835 -0.000000004829 -542.323212959995 -0.000000005160 -542.323212963761 -0.000000003766 -542.323212964515 -0.000000000754 -542.323212964719 -0.000000000204 -542.323212964838 -0.000000000118 -542.323212964942 -0.000000000105 -542.323212965121 -0.000000000178 -542.323212965422 -0.000000000301 -542.323212965950 -0.000000000528 -542.323212966085 -0.000000000134 -542.323212966101 -0.000000000016 -542.323212966099 0.000000000002 -542.323212966 34 -0.0000 5.358962615111e+02 -2.918921350260e+03 1.007910776321e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221050556 LenY= 3220966015 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -541.986559939598 -542.081272604763 -0.094712665166 -542.305929170221 -0.224656565458 -542.317875371392 -0.011946201171 -542.320888117877 -0.003012746485 -542.322300115962 -0.001411998085 -542.322743053211 -0.000442937249 -542.322888426118 -0.000145372907 -542.322953827386 -0.000065401268 -542.323006296640 -0.000052469254 -542.323072710189 -0.000066413549 -542.323132352696 -0.000059642507 -542.323210117715 -0.000077765019 -542.323283582597 -0.000073464883 -542.323309309554 -0.000025726957 -542.323319256594 -0.000009947040 -542.323322153410 -0.000002896815 -542.323296110183 0.000026043227 -542.323296670800 -0.000000560618 -542.323296683987 -0.000000013187 -542.323296698269 -0.000000014282 -542.323296702418 -0.000000004149 -542.323296706230 -0.000000003811 -542.323296709313 -0.000000003083 -542.323296710145 -0.000000000832 -542.323296710363 -0.000000000218 -542.323296710485 -0.000000000122 -542.323296710561 -0.000000000076 -542.323296710704 -0.000000000143 -542.323296710968 -0.000000000264 -542.323296711356 -0.000000000388 -542.323296711469 -0.000000000114 -542.323296711479 -0.000000000010 -542.323296711493 -0.000000000014 -542.323296711 34 -0.0000 5.359152683103e+02 -2.916716341931e+03 1.006799119815e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221050556 LenY= 3220966015 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -542.169621960389 -542.227753483756 -0.058131523367 -542.295148736777 -0.067395253021 -542.306791134406 -0.011642397630 -542.309106320006 -0.002315185600 -542.310854027798 -0.001747707792 -542.311508661385 -0.000654633588 -542.311928866997 -0.000420205612 -542.312117095098 -0.000188228101 -542.312235002394 -0.000117907296 -542.312310129413 -0.000075127019 -542.312351323293 -0.000041193880 -542.312372783752 -0.000021460459 -542.312383698319 -0.000010914567 -542.312386001460 -0.000002303141 -542.312386955440 -0.000000953980 -542.312393342165 -0.000006386725 -542.312394063507 -0.000000721342 -542.312394078282 -0.000000014776 -542.312394098767 -0.000000020485 -542.312394103741 -0.000000004974 -542.312394106717 -0.000000002976 -542.312394108774 -0.000000002057 -542.312394109477 -0.000000000702 -542.312394109730 -0.000000000254 -542.312394109843 -0.000000000113 -542.312394109907 -0.000000000064 -542.312394109959 -0.000000000052 -542.312394109986 -0.000000000028 -542.312394110020 -0.000000000034 -542.312394110040 -0.000000000020 -542.312394110053 -0.000000000013 -542.312394110050 0.000000000003 -542.312394110 33 0.2729 5.358633356482e+02 -2.982939511718e+03 1.039861636064e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221050556 LenY= 3220966015 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.2729 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -542.183637339758 -542.239886838571 -0.056249498813 -542.307692878238 -0.067806039666 -542.316368600325 -0.008675722087 -542.317797985065 -0.001429384740 -542.318617234041 -0.000819248976 -542.318834582550 -0.000217348509 -542.318911050814 -0.000076468264 -542.318947954997 -0.000036904183 -542.318960159768 -0.000012204771 -542.318965935676 -0.000005775908 -542.318968266578 -0.000002330902 -542.318969175458 -0.000000908880 -542.318935989244 0.000033186214 -542.318936728227 -0.000000738983 -542.318936767983 -0.000000039756 -542.318936785114 -0.000000017131 -542.318936803411 -0.000000018297 -542.318936816275 -0.000000012863 -542.318936828340 -0.000000012065 -542.318936831177 -0.000000002838 -542.318936831593 -0.000000000415 -542.318936831816 -0.000000000223 -542.318936831841 -0.000000000025 -542.318936831841 0.000000000000 -542.318936832 25 0.6001 5.358577513627e+02 -2.982712628023e+03 1.039780641404e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221050556 LenY= 3220966015 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.6001 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -542.193654848002 -542.249600353062 -0.055945505060 -542.317681066383 -0.068080713321 -542.328023762861 -0.010342696477 -542.329351960734 -0.001328197873 -542.330060852513 -0.000708891779 -542.330205642527 -0.000144790014 -542.330272054165 -0.000066411638 -542.330298703628 -0.000026649463 -542.330309246863 -0.000010543235 -542.330314302716 -0.000005055853 -542.330316200851 -0.000001898135 -542.330267457737 0.000048743115 -542.330268224953 -0.000000767216 -542.330268266701 -0.000000041747 -542.330268299530 -0.000000032829 -542.330268320572 -0.000000021043 -542.330268331862 -0.000000011290 -542.330268338921 -0.000000007059 -542.330268340232 -0.000000001310 -542.330268340531 -0.000000000299 -542.330268340575 -0.000000000045 -542.330268340588 -0.000000000013 -542.330268340588 0.000000000000 -542.330268341 24 0.7885 5.358344293566e+02 -2.982217549863e+03 1.039566427543e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221050556 LenY= 3220966015 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7885 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -542.202740839557 -542.258209539757 -0.055468700200 -542.324627275960 -0.066417736203 -542.341049255697 -0.016421979737 -542.343034292666 -0.001985036969 -542.344278506733 -0.001244214067 -542.344610212866 -0.000331706133 -542.344765689590 -0.000155476724 -542.344836156625 -0.000070467035 -542.344852018885 -0.000015862259 -542.344855525194 -0.000003506309 -542.344791471852 0.000064053342 -542.344792545107 -0.000001073256 -542.344792751938 -0.000000206831 -542.344792902147 -0.000000150208 -542.344793057886 -0.000000155739 -542.344793156134 -0.000000098248 -542.344793172006 -0.000000015871 -542.344793173245 -0.000000001240 -542.344793173577 -0.000000000332 -542.344793173652 -0.000000000075 -542.344793173682 -0.000000000030 -542.344793173697 -0.000000000014 -542.344793173689 0.000000000008 -542.344793174 24 0.8865 5.358062802622e+02 -2.981826746392e+03 1.039394237865e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221050556 LenY= 3220966015 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.8865 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -542.212666509530 -542.266626447085 -0.053959937555 -542.328439989275 -0.061813542190 -542.354629835382 -0.026189846107 -542.357651224552 -0.003021389170 -542.359850110229 -0.002198885677 -542.360455002556 -0.000604892327 -542.360685228238 -0.000230225682 -542.360757908869 -0.000072680631 -542.360768762316 -0.000010853446 -542.360772502204 -0.000003739888 -542.360721871880 0.000050630324 -542.360723090788 -0.000001218908 -542.360723382599 -0.000000291811 -542.360723561884 -0.000000179285 -542.360723817796 -0.000000255911 -542.360723920602 -0.000000102807 -542.360723934411 -0.000000013809 -542.360723935942 -0.000000001530 -542.360723936372 -0.000000000430 -542.360723936451 -0.000000000080 -542.360723936470 -0.000000000018 -542.360723936468 0.000000000001 -542.360723936 23 0.9389 5.357759557093e+02 -2.981596489860e+03 1.039294291386e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221050556 LenY= 3220966015 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9389 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -542.223635420892 -542.275178214837 -0.051542793945 -542.330262798272 -0.055084583435 -542.368012005443 -0.037749207171 -542.372241242488 -0.004229237045 -542.375530951620 -0.003289709132 -542.376335891864 -0.000804940244 -542.376583525573 -0.000247633709 -542.376640622090 -0.000057096517 -542.376650453908 -0.000009831818 -542.376654722176 -0.000004268268 -542.376625224881 0.000029497295 -542.376626552675 -0.000001327794 -542.376626877483 -0.000000324808 -542.376627065964 -0.000000188482 -542.376627360020 -0.000000294055 -542.376627471882 -0.000000111862 -542.376627483520 -0.000000011638 -542.376627484827 -0.000000001307 -542.376627485121 -0.000000000294 -542.376627485169 -0.000000000048 -542.376627485194 -0.000000000025 -542.376627485198 -0.000000000004 -542.376627485 23 0.9680 5.357481094752e+02 -2.981563560863e+03 1.039285619911e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221050556 LenY= 3220966015 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9680 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -542.235029091163 -542.283909277873 -0.048880186711 -542.331049282766 -0.047140004893 -542.380474917255 -0.049425634489 -542.385989736464 -0.005514819209 -542.390263381292 -0.004273644828 -542.391157536367 -0.000894155075 -542.391391222509 -0.000233686143 -542.391436408404 -0.000045185895 -542.391446514719 -0.000010106315 -542.391451780377 -0.000005265659 -542.391455520507 -0.000003740130 -542.391436047087 0.000019473420 -542.391437196002 -0.000001148915 -542.391437294425 -0.000000098423 -542.391437342485 -0.000000048060 -542.391437383803 -0.000000041318 -542.391437403350 -0.000000019546 -542.391437414908 -0.000000011558 -542.391437417600 -0.000000002692 -542.391437418086 -0.000000000486 -542.391437418153 -0.000000000067 -542.391437418168 -0.000000000015 -542.391437418157 0.000000000011 -542.391437418 24 0.9847 5.357281666571e+02 -2.981764116134e+03 1.039385827203e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221050556 LenY= 3220966015 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9847 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -542.246070810988 -542.292724572465 -0.046653761477 -542.332251196901 -0.039526624436 -542.391713601117 -0.059462404216 -542.398390024656 -0.006676423539 -542.403305159314 -0.004915134658 -542.404180176161 -0.000875016847 -542.404380181462 -0.000200005301 -542.404418619324 -0.000038437862 -542.404429052030 -0.000010432706 -542.404434593687 -0.000005541657 -542.404438655881 -0.000004062194 -542.404433649093 0.000005006788 -542.404434753546 -0.000001104454 -542.404434820055 -0.000000066509 -542.404434863710 -0.000000043655 -542.404434886957 -0.000000023247 -542.404434900237 -0.000000013280 -542.404434909948 -0.000000009711 -542.404434911371 -0.000000001423 -542.404434911684 -0.000000000313 -542.404434911719 -0.000000000035 -542.404434911722 -0.000000000003 -542.404434912 23 0.9946 5.357199856136e+02 -2.982244823445e+03 1.039617247101e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221050556 LenY= 3220966015 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9946 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -542.256084173104 -542.301315931243 -0.045231758140 -542.336578363922 -0.035262432679 -542.401815332188 -0.065236968265 -542.409204413332 -0.007389081144 -542.414286978578 -0.005082565247 -542.415029035040 -0.000742056462 -542.415180414646 -0.000151379606 -542.415213093644 -0.000032678998 -542.415223312181 -0.000010218537 -542.415229177859 -0.000005865678 -542.415233511680 -0.000004333821 -542.415241177284 -0.000007665604 -542.415242174007 -0.000000996724 -542.415242221533 -0.000000047526 -542.415242255570 -0.000000034037 -542.415242269997 -0.000000014426 -542.415242278232 -0.000000008236 -542.415242284578 -0.000000006346 -542.415242285744 -0.000000001166 -542.415242286048 -0.000000000304 -542.415242286087 -0.000000000040 -542.415242286086 0.000000000002 -542.415242286 23 1.0007 5.357269056733e+02 -2.983042337968e+03 1.039997418614e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221050556 LenY= 3220966015 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0007 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -542.264530875304 -542.309274013128 -0.044743137824 -542.346584568123 -0.037310554995 -542.410840002277 -0.064255434154 -542.418280432971 -0.007440430694 -542.423028607821 -0.004748174851 -542.423570630942 -0.000542023120 -542.423669930433 -0.000099299491 -542.423696062124 -0.000026131691 -542.423705543504 -0.000009481380 -542.423711523692 -0.000005980188 -542.423715873553 -0.000004349861 -542.423704762289 0.000011111264 -542.423705729857 -0.000000967568 -542.423705766365 -0.000000036509 -542.423705781635 -0.000000015270 -542.423705789197 -0.000000007562 -542.423705793605 -0.000000004408 -542.423705796969 -0.000000003363 -542.423705798112 -0.000000001143 -542.423705798315 -0.000000000203 -542.423705798338 -0.000000000023 -542.423705798347 -0.000000000009 -542.423705798 23 1.0046 5.357516160776e+02 -2.984237492323e+03 1.040565767790e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221050556 LenY= 3220966015 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0046 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -542.271224817946 -542.316304928418 -0.045080110472 -542.360070072032 -0.043765143614 -542.418350636250 -0.058280564218 -542.425409044244 -0.007058407994 -542.429474457938 -0.004065413693 -542.429846628781 -0.000372170843 -542.429912419904 -0.000065791123 -542.429932163914 -0.000019744010 -542.429940544215 -0.000008380301 -542.429946292454 -0.000005748239 -542.429950366652 -0.000004074199 -542.429947628968 0.000002737685 -542.429948444119 -0.000000815151 -542.429948470374 -0.000000026255 -542.429948481898 -0.000000011524 -542.429948488989 -0.000000007091 -542.429948492495 -0.000000003505 -542.429948495459 -0.000000002965 -542.429948496171 -0.000000000711 -542.429948496326 -0.000000000155 -542.429948496342 -0.000000000016 -542.429948496346 -0.000000000004 -542.429948496 23 1.0072 5.357935466647e+02 -2.985830682295e+03 1.041323532957e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221050556 LenY= 3220966015 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0072 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -542.275980168705 -542.321791806006 -0.045811637301 -542.373118002812 -0.051326196806 -542.423800177928 -0.050682175116 -542.430405652722 -0.006605474793 -542.433769721159 -0.003364068438 -542.434040517340 -0.000270796181 -542.434091017871 -0.000050500531 -542.434107919558 -0.000016901687 -542.434115918351 -0.000007998792 -542.434121607700 -0.000005689350 -542.434124503605 -0.000002895904 -542.434142800213 -0.000018296608 -542.434143588740 -0.000000788527 -542.434143601273 -0.000000012533 -542.434143622389 -0.000000021117 -542.434143625692 -0.000000003302 -542.434143627245 -0.000000001553 -542.434143628506 -0.000000001261 -542.434143629007 -0.000000000501 -542.434143629174 -0.000000000167 -542.434143629214 -0.000000000040 -542.434143629216 -0.000000000002 -542.434143629 23 1.0090 5.358503536931e+02 -2.987846366564e+03 1.042283887561e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221050556 LenY= 3220966015 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0090 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -542.278628958622 -542.325175991723 -0.046547033101 -542.382743495412 -0.057567503689 -542.427043220550 -0.044299725138 -542.433288930028 -0.006245709478 -542.436114308397 -0.002825378369 -542.436332090947 -0.000217782550 -542.436374588955 -0.000042498008 -542.436391263714 -0.000016674759 -542.436399406303 -0.000008142589 -542.436404597310 -0.000005191007 -542.436407846887 -0.000003249577 -542.436441409398 -0.000033562511 -542.436442262615 -0.000000853217 -542.436442284329 -0.000000021714 -542.436442302614 -0.000000018285 -542.436442307777 -0.000000005163 -542.436442310457 -0.000000002679 -542.436442312999 -0.000000002543 -542.436442313636 -0.000000000636 -542.436442313829 -0.000000000193 -542.436442313847 -0.000000000018 -542.436442313855 -0.000000000008 -542.436442314 23 1.0103 5.359163343675e+02 -2.990177241689e+03 1.043395563881e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221050556 LenY= 3220966015 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -542.278367638573 -542.324653635352 -0.046285996779 -542.382487187199 -0.057833551847 -542.427347958887 -0.044860771688 -542.433855936299 -0.006507977412 -542.436670276684 -0.002814340385 -542.436882563686 -0.000212287002 -542.436924751496 -0.000042187810 -542.436942287044 -0.000017535548 -542.436950516934 -0.000008229890 -542.436955652146 -0.000005135212 -542.436958966747 -0.000003314601 -542.437021736748 -0.000062770001 -542.437022574660 -0.000000837912 -542.437022604002 -0.000000029343 -542.437022616877 -0.000000012875 -542.437022622393 -0.000000005517 -542.437022624805 -0.000000002412 -542.437022627039 -0.000000002234 -542.437022627849 -0.000000000809 -542.437022628033 -0.000000000184 -542.437022628077 -0.000000000044 -542.437022628079 -0.000000000002 -542.437022628 23 1.0113 5.359627056198e+02 -2.991257787999e+03 1.043895849956e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221050556 LenY= 3220966015 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0113 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -542.278048424020 -542.323766368570 -0.045717944550 -542.379057463432 -0.055291094862 -542.426878643411 -0.047821179979 -542.433665316590 -0.006786673179 -542.436639457442 -0.002974140851 -542.436863191272 -0.000223733830 -542.436907331956 -0.000044140684 -542.436925578266 -0.000018246310 -542.436933941348 -0.000008363081 -542.436939263252 -0.000005321905 -542.436942727115 -0.000003463863 -542.437022130991 -0.000079403876 -542.437022972043 -0.000000841051 -542.437023001921 -0.000000029878 -542.437023015862 -0.000000013941 -542.437023021732 -0.000000005870 -542.437023024353 -0.000000002622 -542.437023026799 -0.000000002445 -542.437023027665 -0.000000000866 -542.437023027853 -0.000000000188 -542.437023027884 -0.000000000031 -542.437023027889 -0.000000000005 -542.437023028 23 1.0116 5.359683489138e+02 -2.991843704040e+03 1.044182487354e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221050556 LenY= 3220966015 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0116 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -542.275669625386 -542.320572379091 -0.044902753705 -542.370787291474 -0.050214912383 -542.425273475109 -0.054486183635 -542.432971197470 -0.007697722361 -542.436483106563 -0.003511909092 -542.436726983274 -0.000243876711 -542.436773015293 -0.000046032019 -542.436791698316 -0.000018683023 -542.436799980291 -0.000008281975 -542.436805519172 -0.000005538881 -542.436808745245 -0.000003226073 -542.436892520919 -0.000083775675 -542.436893383458 -0.000000862538 -542.436893413113 -0.000000029655 -542.436893432367 -0.000000019254 -542.436893438792 -0.000000006425 -542.436893441794 -0.000000003002 -542.436893444566 -0.000000002772 -542.436893445502 -0.000000000936 -542.436893445705 -0.000000000203 -542.436893445731 -0.000000000026 -542.436893445739 -0.000000000008 -542.436893446 23 1.0121 5.359241508693e+02 -2.989336755751e+03 1.042958552650e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221050556 LenY= 3220966015 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0121 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -542.276756450376 -542.321359926835 -0.044603476459 -542.370405020062 -0.049045093228 -542.425485900542 -0.055080880479 -542.432902037266 -0.007416136724 -542.436202439840 -0.003300402574 -542.436448975059 -0.000246535219 -542.436496563542 -0.000047588483 -542.436515773137 -0.000019209594 -542.436524392773 -0.000008619636 -542.436529998210 -0.000005605437 -542.436533362163 -0.000003363954 -542.436614924081 -0.000081561917 -542.436615651902 -0.000000727821 -542.436615673689 -0.000000021788 -542.436615691617 -0.000000017928 -542.436615697745 -0.000000006128 -542.436615700994 -0.000000003249 -542.436615703875 -0.000000002881 -542.436615704661 -0.000000000786 -542.436615704837 -0.000000000176 -542.436615704877 -0.000000000039 -542.436615704877 -0.000000000000 -542.436615705 23 1.0121 5.359301172244e+02 -2.989980385399e+03 1.043268226139e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221050556 LenY= 3220966015 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0121 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -542.275030169626 -542.319246141577 -0.044215971951 -542.365822204461 -0.046576062885 -542.424243657106 -0.058421452645 -542.432462379547 -0.008218722441 -542.436302989119 -0.003840609572 -542.436563195525 -0.000260206406 -542.436611494690 -0.000048299165 -542.436631015515 -0.000019520825 -542.436639288269 -0.000008272753 -542.436644951489 -0.000005663220 -542.436648160798 -0.000003209309 -542.436727262976 -0.000079102178 -542.436728113031 -0.000000850055 -542.436728142169 -0.000000029138 -542.436728164780 -0.000000022611 -542.436728171657 -0.000000006877 -542.436728174912 -0.000000003255 -542.436728178007 -0.000000003095 -542.436728178973 -0.000000000966 -542.436728179187 -0.000000000214 -542.436728179218 -0.000000000031 -542.436728179216 0.000000000002 -542.436728179 23 1.0123 5.359350276717e+02 -2.990172475710e+03 1.043367478641e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221050556 LenY= 3220966015 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0123 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -542.275363242308 -542.319327523802 -0.043964281494 -542.363416645220 -0.044089121418 -542.424311405705 -0.060894760485 -542.432599655775 -0.008288250070 -542.436531898529 -0.003932242754 -542.436807922529 -0.000276024000 -542.436859156609 -0.000051234080 -542.436879596422 -0.000020439813 -542.436888052132 -0.000008455710 -542.436893796322 -0.000005744189 -542.436897131039 -0.000003334717 -542.436997437151 -0.000100306112 -542.436998240867 -0.000000803716 -542.436998269052 -0.000000028185 -542.436998291363 -0.000000022311 -542.436998298523 -0.000000007160 -542.436998302192 -0.000000003668 -542.436998305502 -0.000000003310 -542.436998306533 -0.000000001031 -542.436998306720 -0.000000000188 -542.436998306760 -0.000000000040 -542.436998306761 -0.000000000000 -542.436998307 23 1.0122 5.359530487038e+02 -2.991031856783e+03 1.043784790562e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221050556 LenY= 3220966015 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0122 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -542.276366209152 -542.321382388817 -0.045016179665 -542.373417343095 -0.052034954278 -542.425799057024 -0.052381713929 -542.433238038546 -0.007438981522 -542.436537515652 -0.003299477106 -542.436769579749 -0.000232064097 -542.436814030616 -0.000044450867 -542.436832259472 -0.000018228856 -542.436840537739 -0.000008278267 -542.436845971785 -0.000005434046 -542.436849144408 -0.000003172623 -542.436931975808 -0.000082831399 -542.436932827281 -0.000000851473 -542.436932856510 -0.000000029230 -542.436932874569 -0.000000018058 -542.436932880646 -0.000000006077 -542.436932883410 -0.000000002764 -542.436932886031 -0.000000002622 -542.436932886936 -0.000000000904 -542.436932887133 -0.000000000198 -542.436932887173 -0.000000000040 -542.436932887181 -0.000000000007 -542.436932887 23 1.0121 5.359441216810e+02 -2.990119713811e+03 1.043334088058e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221050556 LenY= 3220966015 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0121 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -542.276627427356 -542.321222976756 -0.044595549400 -542.370658649982 -0.049435673226 -542.425447524995 -0.054788875012 -542.433046418350 -0.007598893355 -542.436573317922 -0.003526899572 -542.436828232251 -0.000254914330 -542.436876616049 -0.000048383798 -542.436896005474 -0.000019389425 -542.436904435263 -0.000008429788 -542.436909990835 -0.000005555572 -542.436913283840 -0.000003293005 -542.437003233222 -0.000089949382 -542.437004044309 -0.000000811087 -542.437004071886 -0.000000027576 -542.437004090546 -0.000000018661 -542.437004097206 -0.000000006660 -542.437004100467 -0.000000003261 -542.437004103436 -0.000000002969 -542.437004104370 -0.000000000934 -542.437004104561 -0.000000000191 -542.437004104594 -0.000000000033 -542.437004104593 0.000000000001 -542.437004105 23 1.0118 5.359227313407e+02 -2.990159495856e+03 1.043368463784e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221050556 LenY= 3220966015 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0118 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -542.276502514824 -542.321235648107 -0.044733133283 -542.371011213306 -0.049775565200 -542.425602261690 -0.054591048384 -542.433188836010 -0.007586574319 -542.436655299688 -0.003466463678 -542.436903587278 -0.000248287590 -542.436950811974 -0.000047224697 -542.436969866152 -0.000019054178 -542.436978240513 -0.000008374361 -542.436983742556 -0.000005502043 -542.436987008152 -0.000003265596 -542.437077162366 -0.000090154213 -542.437077995136 -0.000000832770 -542.437078023385 -0.000000028249 -542.437078042035 -0.000000018650 -542.437078048493 -0.000000006458 -542.437078051590 -0.000000003097 -542.437078054462 -0.000000002872 -542.437078055385 -0.000000000923 -542.437078055577 -0.000000000192 -542.437078055615 -0.000000000038 -542.437078055619 -0.000000000003 -542.437078056 23 1.0120 5.359358241608e+02 -2.990189410697e+03 1.043374791461e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221050556 LenY= 3220966015 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0120 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) 0.000 0.000 0.000 0.000 0.000 0.000 174.302 3.082 166.872 -0.001 -0.002 120.549 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 H C C H H H C C C C C H H C H H C H H C H H H H H H 13 13 13 13 1 13 13 1 1 1 13 13 13 13 13 1 1 13 1 1 13 1 1 13 1 1 1 1 1 1 0.00579 -0.05231 -0.50900 0.01140 -0.00320 -0.00596 -0.05815 -0.00100 -0.01067 -0.00218 -0.01870 0.06028 0.06028 0.05039 -0.02188 0.00011 0.00007 -0.02188 0.00011 0.00007 -0.02303 -0.00073 -0.00073 0.34344 0.00374 0.00359 0.00359 0.00374 0.00366 0.00366 3.25454 -29.40547 -286.10581 6.40850 -7.14497 -3.35287 -32.68758 -2.23763 -23.84948 -4.86604 -10.50998 33.88565 33.88536 28.32392 -12.29600 0.25256 0.15168 -12.29601 0.25175 0.15246 -12.94286 -1.64060 -1.64083 193.04458 8.36066 8.02541 8.02776 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