Gaussian 16 23-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 34 34 (5D, 7F) def2SVP 168.14979999999997 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4596,-1.4116,-.4693;-1.225,.0413,-.0231;-1.6983,1.2136,-.9047;-3.1451,1.1559,-.3589;-2.8011,-.0124,.5695;-2.8951,-1.466,.1141;-1.6162,.2494,1.408;-.7168,-2.117,-.0602;-1.4248,-1.4973,-1.5636;-1.6186,.9744,-1.974;-1.1484,2.1508,-.7248;-3.5099,2.0588,.1565;-3.8878,.8764,-1.1182;-3.6751,-1.6221,-.643;-3.0583,-2.1894,.9283;-1.3162,-.5339,2.1108;-1.4866,1.2632,1.7999;1.0229,.1105,-.1769;1.5227,1.5392,-.1765;1.5663,-.4564,1.1346;1.5396,-.6572,-1.1963;3.0169,1.1668,.2113;1.4642,2.0274,-1.1595;1.0478,2.1907,.576;2.9962,-.3559,.604;1.2367,-1.4847,1.3446;1.356,.1794,2.0079;2.8253,-1.2773,-.6438;1.5194,-.294,-2.2294;3.7024,1.3629,-.6277;3.3645,1.7632,1.069;3.8189,-.6327,1.2837;2.8012,-2.3415,-.3425;3.6333,-1.1734,-1.386; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9594548.1.houk_pod_xgold.q/Gau-22190.inp" -scrdir="/work/9594548.1.houk_pod_xgold.q/" nproc=12 mem=24GB #p uwb97xd guess=(mix,always) def2svp irc=(LQA,calcfc,maxpoints=25) 1/10=4,18=10,26=3,38=1,42=25,44=3,45=2,172=1/1,23 2/12=2,17=6,18=5,29=1,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/10=4,18=10,26=3,42=25,44=3,45=2/23(2) 2/29=1/2 99/5=20/99 2/29=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 7/10=1,25=1/1,2,3,16 1/18=10,26=3,42=25,44=3,45=2/23(-8) 2/29=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/5=20,9=1/99 K-TS-ABO-fo_tight_redo_irc 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12 12 12 12 12 1 1 12 1 1 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 1 1 0 1 1 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 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. -10.30004 -10.29840 -10.29727 -10.29704 -10.29683 -10.29385 -10.29072 -10.28177 -10.26421 -1.02056 -0.97500 -0.85669 -0.82554 -0.81546 -0.80001 -0.77365 -0.76425 -0.69394 -0.68015 -0.66382 -0.62876 -0.59100 -0.58417 -0.57279 -0.56388 -0.55872 -0.54234 -0.52986 -0.50747 -0.49648 -0.48596 -0.47976 -0.47348 -0.47015 -0.44456 -0.43939 -0.43401 -0.42051 -0.41871 -0.40848 -0.40302 -0.39899 -0.38512 -0.38373 -0.37265 -0.30238 -0.22695 0.03190 0.12362 0.13612 0.14130 0.15003 0.16347 0.17206 0.17533 0.18371 0.18893 0.19507 0.19735 0.20963 0.21294 0.21945 0.22362 0.23108 0.23707 0.24559 0.25766 0.26425 0.26813 0.27639 0.27987 0.28447 0.29013 0.29803 0.31547 0.31635 0.32870 0.33587 0.34790 0.35952 0.37558 0.39101 0.41465 0.43910 0.45279 0.45625 0.47594 0.48391 0.50249 0.52116 0.53803 0.55387 0.55738 0.56438 0.58559 0.59395 0.61747 0.62213 0.62741 0.64707 0.64867 0.65515 0.66860 0.68008 0.68648 0.69106 0.70704 0.71002 0.71560 0.72556 0.72612 0.73542 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2.35087 2.35766 2.36604 2.37820 2.40099 2.42301 2.43265 2.46139 2.47312 2.47544 2.51146 2.51773 2.54024 2.55328 2.60280 2.62651 2.63264 2.64394 2.65867 2.68658 2.69560 2.69742 2.71394 2.73844 2.76511 2.77120 2.77815 2.83277 2.85598 2.87973 2.88612 2.90266 2.92480 2.93925 2.94964 2.95483 2.97047 2.98004 2.99415 3.01109 3.01800 3.02633 3.03085 3.04786 3.06309 3.06493 3.10040 3.12711 3.16208 3.16737 3.18276 3.18616 3.22146 3.22456 -10.31180 -10.30998 -10.30835 -10.30258 -10.30060 -10.30019 -10.29884 -10.29726 -10.29679 -10.29429 -10.29364 -10.29045 -10.28185 -10.26718 -1.01909 -0.97442 -0.85634 -0.82636 -0.81513 -0.79997 -0.77417 -0.76336 -0.69396 -0.68115 -0.66299 -0.62887 -0.59270 -0.58388 -0.57148 -0.56384 -0.55897 -0.53875 -0.53104 -0.50716 -0.49563 -0.48574 -0.47950 -0.47334 -0.46991 -0.44525 -0.43957 -0.43441 -0.42030 -0.41876 -0.40969 -0.40260 -0.39979 -0.38459 -0.38343 -0.37218 -0.29718 -0.23491 0.02994 0.12351 0.13745 0.14296 0.15008 0.16382 0.17290 0.17595 0.18376 0.18954 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1.77108 1.77344 1.78718 1.80383 1.81512 1.82030 1.82526 1.83734 1.84574 1.84904 1.85933 1.86702 1.88227 1.88818 1.89564 1.90356 1.90807 1.90972 1.91862 1.93295 1.93728 1.94334 1.95456 1.96716 1.97149 1.98294 1.99201 2.00298 2.00561 2.01365 2.02666 2.02824 2.04118 2.05395 2.06938 2.07266 2.09141 2.09974 2.10753 2.13246 2.14188 2.14695 2.15571 2.17624 2.17930 2.18419 2.20748 2.23349 2.25523 2.26603 2.28499 2.29207 2.31870 2.32344 2.34473 2.35111 2.35789 2.36604 2.37720 2.40143 2.42285 2.43320 2.46086 2.47348 2.47510 2.51183 2.51759 2.54068 2.55439 2.60308 2.62624 2.63275 2.64417 2.65889 2.68655 2.69577 2.69811 2.71350 2.73860 2.76367 2.77151 2.77898 2.83227 2.85619 2.87939 2.88659 2.90299 2.92492 2.93959 2.94988 2.95555 2.97072 2.98089 2.99449 3.01123 3.01790 3.02639 3.03092 3.04803 3.06374 3.06526 3.10027 3.12685 3.16224 3.16759 3.18292 3.18634 3.22172 3.22267 -0.5061 0.6428 0.1582 0.8333 -87.2509 -86.8840 -86.0214 0.8609 2.3005 -0.8601 -0.5321 -0.1652 0.6973 0.8609 2.3005 -0.8601 4.7508 2.4267 -1.6950 -3.5027 -0.2327 -11.7232 0.0378 2.2473 5.3866 -1.6839 -2860.4264 -731.3011 -460.6891 4.9336 34.8783 -3.3724 -3.9875 6.6988 -2.6290 -592.6840 -546.2472 -197.7418 1.6902 -2.0480 7.9319 0 0 0 0 0 0 0 0 0 0 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;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3522,-1.3473,-.4679;-.7878,.0441,-.0694;-1.5111,1.1067,-.9376;-2.9742,1.1019,-.3765;-2.8644,.0418,.6977;-2.8013,-1.3527,.1187;-1.4901,.2617,1.2988;-.7427,-2.1537,-.0266;-1.3396,-1.494,-1.5571;-1.4682,.8495,-2.0076;-1.0478,2.0985,-.8218;-3.2333,2.0861,.0444;-3.7226,.8558,-1.143;-3.5736,-1.5313,-.6427;-2.9119,-2.1206,.9004;-1.2063,-.487,2.0527;-1.3304,1.2718,1.7075;.7555,.0831,-.0908;1.4275,1.4837,-.1518;1.4697,-.5043,1.1493;1.3891,-.7294,-1.1867;2.8949,1.182,.2639;1.3471,1.93,-1.1528;.941,2.1731,.5584;2.8836,-.3286,.5842;1.2052,-1.5568,1.3381;1.2845,.0802,2.0636;2.7774,-1.1073,-.7413;1.0356,-.7559,-2.2154;3.6209,1.4363,-.522;3.1701,1.7581,1.1606;3.7095,-.655,1.2305;2.8856,-2.198,-.5765;3.5608,-.8206,-1.4689; 0.000000 1.553524 0.000000 2.503620 1.551156 0.000000 2.938973 2.448138 1.566985 0.000000 2.361131 2.213756 2.374796 1.513159 0.000000 1.563283 2.457728 2.971358 2.509974 1.511220 0.000000 2.393591 1.553204 2.390818 2.390653 1.516144 2.391301 0.000000 1.102958 2.198663 3.471393 3.962379 3.137875 2.213666 2.854685 0.000000 1.099091 2.209850 2.678956 3.286963 3.125337 2.228178 3.355790 1.770308 0.000000 2.685094 2.206365 1.101302 2.234292 3.149613 3.338780 3.358282 3.670073 2.389786 0.000000 3.477273 2.203228 1.100747 2.214145 3.136703 3.983688 2.840132 4.336632 3.678523 1.772805 0.000000 3.948313 3.187933 2.211178 1.101379 2.177636 3.466639 2.817944 4.917691 4.355212 2.975786 2.350866 0.000000 3.305802 3.228716 2.235150 1.099187 2.187976 2.705244 3.361526 4.379883 3.372227 2.414510 2.966796 1.778490 0.000000 2.235857 3.251354 3.361550 2.713595 2.184949 1.099144 3.365345 2.963295 2.414252 3.458847 4.425720 3.697766 2.443521 0.000000 2.214238 3.184044 3.969387 3.466791 2.172381 1.101370 2.802806 2.359178 2.984000 4.400201 4.923561 4.304939 3.700271 1.779430 0.000000 2.667382 2.227228 3.402201 3.398710 2.205741 2.652131 1.099785 2.704802 3.749993 4.282605 3.869495 3.842285 4.283448 3.736298 2.627800 0.000000 3.404733 2.226809 2.656350 2.659655 2.210369 3.402256 1.101205 3.884039 4.278628 3.741488 2.675919 2.655145 3.744439 4.290939 3.828886 1.796658 0.000000 2.575060 1.543986 2.627241 3.876882 3.705075 3.841388 2.646817 2.692969 3.004426 3.034151 2.801446 4.465500 4.664536 4.653220 4.391909 2.961187 2.999645 0.000000 3.980130 2.643261 3.065109 4.423912 4.606667 5.099096 3.479891 4.237460 4.300936 3.497295 2.637036 4.703601 5.282064 5.860234 5.738330 3.959880 3.332844 1.554649 0.000000 3.359994 2.623455 3.979444 4.965519 4.391737 4.474767 3.060971 2.999677 4.024461 4.519945 4.122848 5.481726 5.836543 5.449917 4.676869 2.824475 3.362562 1.546958 2.376316 0.000000 2.900581 2.566266 3.441593 4.800854 4.715740 4.433033 3.930610 2.814103 2.857864 3.366103 3.750818 5.550576 5.352047 5.056455 4.978967 4.157976 4.447093 1.504181 2.443434 2.348222 0.000000 4.997086 3.868881 4.567518 5.904475 5.887124 6.236344 4.598455 4.943992 5.329859 4.930192 4.190933 6.198396 6.773282 7.072876 6.710506 4.775489 4.466020 2.431096 1.554741 2.378749 2.832842 0.000000 4.300713 3.047656 2.982206 4.467898 4.972589 5.440746 4.104016 4.723553 4.370953 3.134369 2.423574 4.736821 5.182291 6.037745 6.225906 4.757843 3.972834 2.211013 1.098866 3.352640 2.659914 2.227577 0.000000 4.324969 2.813434 3.063943 4.165333 4.363839 5.160329 3.179872 4.679529 4.808692 3.760337 2.421923 4.206647 5.136040 5.962101 5.779051 3.730989 2.700385 2.196342 1.102862 2.792370 3.416235 2.210655 1.775397 0.000000 4.481803 3.747680 4.867146 6.105933 5.761042 5.795064 4.470760 4.105330 4.876268 5.200269 4.829431 6.598317 6.930200 6.681843 6.074412 4.348403 4.645488 2.270178 2.438526 1.532674 2.351628 1.544188 3.237104 3.167486 0.000000 3.137765 2.918202 4.432979 5.241699 4.418976 4.192844 3.251598 2.452040 3.855051 4.912256 4.806504 5.885947 6.021597 5.173079 4.178435 2.733190 3.816631 2.221129 3.393273 1.101612 2.663272 3.392673 4.287469 3.819748 2.212238 0.000000 3.924124 2.974143 4.228067 5.013440 4.368193 4.746527 2.883763 3.669956 4.740605 4.974305 4.223627 5.339600 5.996287 5.789858 4.879162 2.554598 2.895611 2.218442 2.626500 1.100866 3.351275 2.654482 3.710902 2.600808 2.216482 1.792393 0.000000 4.145593 3.806296 4.830292 6.172044 5.934738 5.649871 4.924144 3.741212 4.214775 4.843289 4.991590 6.851508 6.801861 6.365913 6.007462 4.905174 5.341378 2.434776 2.980480 2.376504 1.506188 2.503001 3.382341 3.977787 1.540941 2.645282 3.392079 0.000000 3.017518 2.927552 3.404130 4.786599 4.932845 4.530563 4.445742 3.147604 2.572866 2.981520 3.798756 5.604219 5.136975 4.931527 5.210929 4.828633 5.009867 2.301398 3.070525 3.401956 1.088090 3.655062 2.905227 4.035119 3.381636 3.646591 4.367085 2.308784 0.000000 5.699383 4.645367 5.159309 6.605122 6.744718 7.030835 5.551239 5.672217 5.853533 5.333848 4.724934 6.908105 7.392512 7.783433 7.573072 5.799099 5.432541 3.197982 2.224894 3.344583 3.180075 1.099658 2.410707 2.981910 2.209533 4.272502 3.739348 2.688798 3.789095 0.000000 5.722433 4.484992 5.171067 6.367498 6.290867 6.813148 4.896400 5.658670 6.188546 5.690006 4.672939 6.508152 7.323219 7.716786 7.218139 4.998872 4.559590 3.193958 2.198689 2.830072 3.856029 1.100741 2.950301 2.346026 2.183665 3.857579 2.680659 3.461441 4.719475 1.771347 0.000000 5.383722 4.733291 5.921055 7.095097 6.632163 6.641715 5.280151 4.862905 5.828140 6.289425 5.867351 7.557926 7.946830 7.570999 6.789616 4.986858 5.416678 3.319125 3.419457 2.246242 3.351516 2.229913 4.235934 4.014342 1.098376 2.663892 2.667387 2.227390 4.362839 2.729990 2.473637 0.000000 4.323703 4.333362 5.512010 6.727988 6.301019 5.791207 5.358470 3.670003 4.394197 5.503635 5.830218 7.495279 7.301699 6.493867 5.983145 5.155939 5.918644 3.158552 3.982635 2.802082 2.183697 3.482871 4.442849 4.916909 2.200418 2.626883 3.837169 1.108308 2.861460 3.708316 4.329964 2.514927 0.000000 5.041515 4.649370 5.451695 6.898914 6.835279 6.578680 5.860243 4.730458 4.947173 5.326346 5.493559 7.543082 7.480940 7.217161 7.014186 5.936144 6.196045 3.253490 3.405242 3.365600 2.191829 2.730614 3.544865 4.464934 2.217147 3.737618 4.297827 1.106939 2.634012 2.448275 3.703548 2.708556 1.774601 0.000000 1.6179375 0.5071775 0.4735442 Grimme-D2 -0.0310156944 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= 309 309 309 309 309 MxSgAt= 34 MxSgA2= 34. 0 forward 168.14979999999997 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4596,-1.4116,-.4693;-1.225,.0413,-.0231;-1.6983,1.2136,-.9047;-3.1451,1.1559,-.3589;-2.8011,-.0124,.5695;-2.8951,-1.466,.1141;-1.6162,.2494,1.408;-.7168,-2.117,-.0602;-1.4248,-1.4973,-1.5636;-1.6186,.9744,-1.974;-1.1484,2.1508,-.7248;-3.5099,2.0588,.1565;-3.8878,.8764,-1.1182;-3.6751,-1.6221,-.643;-3.0583,-2.1894,.9283;-1.3162,-.5339,2.1108;-1.4866,1.2632,1.7999;1.0229,.1105,-.1769;1.5227,1.5392,-.1765;1.5663,-.4564,1.1346;1.5396,-.6572,-1.1963;3.0169,1.1668,.2113;1.4642,2.0274,-1.1595;1.0478,2.1907,.576;2.9962,-.3559,.604;1.2367,-1.4847,1.3446;1.356,.1794,2.0079;2.8253,-1.2773,-.6438;1.5194,-.294,-2.2294;3.7024,1.3629,-.6277;3.3645,1.7632,1.069;3.8189,-.6327,1.2837;2.8012,-2.3415,-.3425;3.6333,-1.1734,-1.386; 0 0 0 0 0 0 0 0 0 0 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;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4596,-1.4116,-.4693;-1.225,.0413,-.0231;-1.6983,1.2136,-.9047;-3.1451,1.1559,-.3589;-2.8011,-.0124,.5694;-2.8951,-1.466,.1141;-1.6162,.2494,1.408;-.7168,-2.117,-.0602;-1.4248,-1.4973,-1.5636;-1.6186,.9744,-1.974;-1.1484,2.1508,-.7248;-3.5098,2.0588,.1565;-3.8878,.8764,-1.1183;-3.6751,-1.6221,-.643;-3.0583,-2.1894,.9283;-1.3162,-.5339,2.1108;-1.4866,1.2632,1.7999;1.0229,.1105,-.1769;1.5227,1.5392,-.1765;1.5664,-.4564,1.1346;1.5396,-.6572,-1.1963;3.0169,1.1668,.2113;1.4642,2.0274,-1.1595;1.0478,2.1907,.576;2.9962,-.3559,.604;1.2367,-1.4847,1.3446;1.356,.1794,2.0079;2.8253,-1.2773,-.6438;1.5194,-.294,-2.2294;3.7024,1.3629,-.6277;3.3645,1.7632,1.069;3.8189,-.6327,1.2837;2.8012,-2.3415,-.3425;3.6333,-1.1734,-1.386; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0310232558 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 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4481,-1.4091,-.4718;-1.2438,.0443,-.0231;-1.6876,1.2215,-.9082;-3.1353,1.1643,-.3619;-2.7762,-.0074,.5579;-2.8845,-1.464,.1122;-1.6039,.2557,1.4114;-.7003,-2.1108,-.0654;-1.4133,-1.4918,-1.5662;-1.6077,.9798,-1.9769;-1.1339,2.1566,-.7294;-3.5039,2.0654,.154;-3.8771,.8821,-1.1213;-3.6644,-1.6176,-.6456;-3.0516,-2.1863,.9266;-1.3037,-.5284,2.1124;-1.4739,1.2698,1.8011;1.0579,.1129,-.1878;1.5288,1.5477,-.1799;1.5796,-.452,1.1317;1.5489,-.6468,-1.1959;3.0263,1.1721,.2088;1.475,2.0354,-1.163;1.0536,2.1973,.5737;3.009,-.3523,.6018;1.2461,-1.4789,1.3395;1.3661,.1861,2.0024;2.8338,-1.2781,-.6443;1.5401,-.2752,-2.2263;3.7093,1.3693,-.632;3.3729,1.7685,1.0669;3.8333,-.625,1.2823;2.8199,-2.3425,-.3438;3.6357,-1.1677,-1.3923; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0309409442 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 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4505,-1.4152,-.4681;-1.2665,.0418,-.0246;-1.6912,1.2263,-.9079;-3.1417,1.1711,-.3608;-2.7818,-.0068,.5536;-2.889,-1.4693,.1159;-1.6067,.257,1.4141;-.6968,-2.1096,-.0606;-1.4176,-1.5018,-1.5625;-1.614,.9861,-1.9773;-1.1274,2.1555,-.7277;-3.5158,2.0699,.156;-3.8807,.8903,-1.1237;-3.6658,-1.6256,-.6449;-3.0643,-2.188,.9326;-1.307,-.5267,2.1166;-1.4753,1.2711,1.8049;1.063,.1173,-.1865;1.5342,1.5483,-.1796;1.5834,-.4522,1.1297;1.5643,-.6481,-1.2043;3.0299,1.1735,.2095;1.4781,2.0413,-1.1604;1.0493,2.1906,.5745;3.0149,-.3537,.6021;1.2456,-1.4783,1.3348;1.368,.1869,1.9988;2.8414,-1.282,-.6442;1.5705,-.2575,-2.2279;3.7102,1.3737,-.6325;3.3763,1.7683,1.0687;3.8403,-.6227,1.2826;2.8181,-2.3461,-.341;3.644,-1.181,-1.3915; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0308253836 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 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4557,-1.4195,-.4642;-1.2878,.0396,-.0254;-1.6977,1.2293,-.9063;-3.1484,1.1752,-.3587;-2.7849,-.0075,.5489;-2.895,-1.4724,.1179;-1.6127,.2564,1.4138;-.7085,-2.1115,-.0421;-1.4193,-1.5185,-1.5574;-1.6214,.9969,-1.9773;-1.1337,2.156,-.7166;-3.5154,2.0731,.1638;-3.8897,.9017,-1.122;-3.6711,-1.6344,-.6424;-3.0667,-2.1867,.9385;-1.3149,-.5296,2.1129;-1.4836,1.2712,1.8007;1.0799,.1171,-.1956;1.5389,1.5516,-.1792;1.5891,-.4524,1.1264;1.5751,-.642,-1.2066;3.0366,1.1748,.2114;1.4864,2.047,-1.158;1.0583,2.1886,.5801;3.0203,-.3536,.6028;1.2531,-1.4791,1.3312;1.3717,.1844,1.9968;2.847,-1.284,-.642;1.5629,-.2885,-2.2425;3.7219,1.3736,-.6274;3.386,1.7678,1.071;3.8429,-.6272,1.2844;2.8,-2.3441,-.3325;3.6657,-1.1998,-1.3763; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0306876822 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 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4632,-1.423,-.4596;-1.2941,.0388,-.0279;-1.7069,1.2308,-.9048;-3.1586,1.1785,-.3555;-2.8,-.0081,.5499;-2.905,-1.4746,.12;-1.6224,.2554,1.4114;-.7147,-2.1102,-.0316;-1.4238,-1.5296,-1.552;-1.6334,1.0023,-1.9769;-1.1395,2.1554,-.7135;-3.5241,2.0752,.1708;-3.9012,.9104,-1.1197;-3.6786,-1.6386,-.6427;-3.0809,-2.1878,.9413;-1.3241,-.5297,2.1123;-1.4932,1.2699,1.801;1.0864,.1198,-.1996;1.55,1.5532,-.1804;1.5947,-.4515,1.1217;1.591,-.642,-1.2114;3.046,1.1752,.2134;1.4999,2.0542,-1.1572;1.0637,2.1874,.5786;3.0288,-.354,.6039;1.2562,-1.4778,1.3239;1.3734,.1861,1.9903;2.8578,-1.2869,-.6403;1.5895,-.2775,-2.2439;3.7309,1.3758,-.6251;3.3927,1.767,1.0748;3.8495,-.6258,1.2889;2.8101,-2.3468,-.3276;3.6739,-1.2065,-1.3762; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0306134116 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 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.469,-1.4255,-.4575;-1.323,.0368,-.0242;-1.7136,1.2315,-.9055;-3.1657,1.1811,-.3544;-2.7971,-.0077,.545;-2.9121,-1.4766,.1211;-1.6269,.2568,1.4173;-.7164,-2.1112,-.0357;-1.4311,-1.5252,-1.5504;-1.6422,.9941,-1.9758;-1.1417,2.1547,-.7224;-3.5343,2.0768,.1707;-3.907,.9083,-1.1181;-3.6834,-1.6334,-.6454;-3.0956,-2.1906,.9396;-1.3282,-.5287,2.117;-1.4976,1.2712,1.8056;1.1049,.1194,-.2045;1.5559,1.5541,-.1838;1.5985,-.452,1.1204;1.6003,-.6391,-1.2124;3.0517,1.1744,.2149;1.5108,2.051,-1.1626;1.0667,2.1901,.5708;3.0342,-.3558,.6062;1.2552,-1.4769,1.3212;1.3737,.1873,1.9869;2.8657,-1.2884,-.64;1.6141,-.2567,-2.2387;3.7371,1.3743,-.6232;3.3954,1.7667,1.0769;3.8538,-.6252,1.2935;2.8324,-2.3504,-.3356;3.6755,-1.1924,-1.3806; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0304694002 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 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4778,-1.4262,-.4547;-1.3183,.037,-.0255;-1.7229,1.2293,-.9052;-3.1746,1.1815,-.3517;-2.8135,-.0079,.55;-2.9219,-1.4759,.1221;-1.6367,.2561,1.415;-.7292,-2.1136,-.0282;-1.4411,-1.5314,-1.5472;-1.658,.9898,-1.9756;-1.1504,2.153,-.7265;-3.5402,2.0783,.1747;-3.9186,.9128,-1.1145;-3.6917,-1.6326,-.6461;-3.1088,-2.1904,.9398;-1.3391,-.5285,2.1167;-1.509,1.2708,1.8045;1.1047,.1211,-.2063;1.5682,1.5538,-.1871;1.6025,-.4524,1.1172;1.6141,-.6393,-1.2172;3.0613,1.1739,.2182;1.529,2.0479,-1.1679;1.078,2.1938,.5635;3.04,-.356,.6082;1.2604,-1.4781,1.3162;1.3769,.1849,1.9849;2.8786,-1.2845,-.641;1.6248,-.2665,-2.2467;3.7539,1.3722,-.6146;3.4032,1.765,1.082;3.8564,-.6291,1.298;2.8419,-2.3481,-.3411;3.6977,-1.1863,-1.3722; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0303416257 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 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4848,-1.4295,-.4518;-1.3408,.0354,-.0246;-1.7319,1.231,-.9046;-3.1831,1.1845,-.3493;-2.817,-.0083,.5463;-2.9298,-1.4778,.1226;-1.6439,.2558,1.4167;-.7384,-2.1127,-.0144;-1.4403,-1.5431,-1.5434;-1.6652,.9973,-1.976;-1.1581,2.1529,-.7197;-3.5415,2.0804,.183;-3.9305,.9221,-1.1108;-3.6998,-1.6384,-.6444;-3.113,-2.1898,.9429;-1.3459,-.5302,2.1162;-1.5165,1.2706,1.8046;1.1204,.1222,-.2138;1.577,1.5563,-.1891;1.6086,-.4523,1.1127;1.6259,-.6379,-1.2199;3.0697,1.1751,.2219;1.5404,2.0551,-1.1673;1.0849,2.1925,.5639;3.0473,-.3555,.6092;1.2662,-1.4785,1.3086;1.3785,.1834,1.9805;2.8873,-1.2862,-.639;1.6217,-.2863,-2.2567;3.7655,1.3769,-.6073;3.4062,1.7642,1.0893;3.8613,-.6303,1.3007;2.8385,-2.347,-.331;3.7097,-1.2,-1.3674; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0302112090 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 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4939,-1.4307,-.4485;-1.3491,.035,-.0247;-1.7416,1.2311,-.9032;-3.1937,1.1858,-.3473;-2.8305,-.0085,.5484;-2.9405,-1.479,.1247;-1.654,.2556,1.4167;-.7451,-2.1116,-.0119;-1.4499,-1.5456,-1.5399;-1.6763,.9975,-1.9748;-1.1648,2.1515,-.7194;-3.5539,2.0816,.1839;-3.9391,.9237,-1.1107;-3.7074,-1.6396,-.6455;-3.1275,-2.1912,.9443;-1.3547,-.5295,2.117;-1.5253,1.2701,1.8059;1.1311,.1222,-.2197;1.5869,1.5567,-.1916;1.6143,-.4522,1.1088;1.6425,-.6349,-1.2242;3.0784,1.1752,.2238;1.5522,2.0577,-1.1688;1.0892,2.1895,.5605;3.0558,-.3561,.6107;1.2691,-1.4775,1.304;1.3806,.1848,1.9746;2.8988,-1.2887,-.6374;1.6575,-.266,-2.2551;3.7748,1.3788,-.6043;3.4117,1.764,1.0924;3.8681,-.6289,1.3052;2.8464,-2.3492,-.3284;3.7215,-1.2065,-1.3658; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0300671503 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 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5033,-1.4321,-.4463;-1.3666,.0343,-.0227;-1.7519,1.2319,-.9019;-3.2043,1.1867,-.3459;-2.8381,-.0086,.5474;-2.9504,-1.4801,.1261;-1.6637,.2558,1.4193;-.7543,-2.1122,-.0092;-1.4592,-1.5469,-1.5377;-1.6866,.9974,-1.9733;-1.1741,2.1517,-.7185;-3.5646,2.0822,.1858;-3.9494,.9238,-1.1094;-3.7167,-1.6397,-.645;-3.1386,-2.1922,.9455;-1.3645,-.5297,2.1189;-1.5355,1.2705,1.8077;1.1429,.1232,-.2246;1.5985,1.5572,-.1948;1.6197,-.4524,1.1051;1.6582,-.6343,-1.2281;3.0886,1.1748,.2259;1.5674,2.0579,-1.1722;1.0991,2.1905,.5554;3.0633,-.3566,.6131;1.2734,-1.4777,1.2988;1.3828,.1842,1.9704;2.9119,-1.2879,-.6367;1.6714,-.2702,-2.2603;3.7874,1.3761,-.6007;3.4204,1.7641,1.0946;3.8722,-.6306,1.311;2.8581,-2.3486,-.3304;3.7376,-1.2031,-1.361; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0299164133 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 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5131,-1.4327,-.4437;-1.376,.0343,-.0219;-1.7626,1.2321,-.9002;-3.2154,1.1874,-.344;-2.8507,-.0089,.5492;-2.9611,-1.4807,.1277;-1.6748,.2557,1.4198;-.7645,-2.1119,-.004;-1.468,-1.5507,-1.5349;-1.6981,.9991,-1.972;-1.1839,2.1514,-.7161;-3.5752,2.0826,.1884;-3.9605,.9262,-1.1081;-3.7262,-1.6416,-.6442;-3.1499,-2.1924,.9473;-1.3757,-.5295,2.12;-1.5472,1.2703,1.8088;1.1544,.1231,-.2315;1.6097,1.5579,-.1984;1.6256,-.4528,1.1004;1.6743,-.6326,-1.2318;3.0983,1.1749,.2289;1.5834,2.0598,-1.1754;1.1067,2.1902,.5503;3.0715,-.3568,.6151;1.2784,-1.4782,1.2917;1.3844,.1832,1.965;2.9247,-1.2885,-.6352;1.6929,-.2688,-2.2645;3.801,1.3775,-.5943;3.4259,1.7634,1.0999;3.8777,-.6309,1.316;2.8681,-2.349,-.3283;3.7537,-1.2058,-1.3564; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0297720260 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 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5225,-1.434,-.4412;-1.3919,.0338,-.0198;-1.7728,1.233,-.8986;-3.2261,1.1885,-.3423;-2.859,-.0091,.5485;-2.9711,-1.4818,.1292;-1.685,.256,1.4224;-.7737,-2.1122,-.0008;-1.4769,-1.5523,-1.5322;-1.7087,.9994,-1.9703;-1.1928,2.1517,-.715;-3.5864,2.0832,.1906;-3.9708,.9272,-1.1069;-3.7352,-1.6422,-.644;-3.1619,-2.1931,.9487;-1.3861,-.5295,2.1224;-1.558,1.2707,1.8111;1.1662,.1235,-.2374;1.6208,1.558,-.2023;1.6309,-.4532,1.0962;1.6908,-.6316,-1.2362;3.1077,1.1748,.2316;1.5986,2.0598,-1.1794;1.1145,2.1902,.5441;3.0791,-.3571,.6174;1.2827,-1.4785,1.286;1.3859,.1826,1.9598;2.9381,-1.2885,-.6342;1.7132,-.2673,-2.2683;3.8136,1.3773,-.5888;3.4316,1.7632,1.1039;3.8822,-.6315,1.3217;2.8793,-2.3491,-.3283;3.7699,-1.2053,-1.3518; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0296234178 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 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5323,-1.434,-.4386;-1.4001,.0341,-.0184;-1.7834,1.2331,-.8964;-3.237,1.1886,-.3403;-2.8713,-.0093,.5506;-2.9817,-1.482,.1303;-1.6963,.2558,1.4234;-.7845,-2.1121,.004;-1.4856,-1.5546,-1.5294;-1.7199,1.0006,-1.9684;-1.2035,2.1518,-.7125;-3.597,2.0831,.1933;-3.9819,.9287,-1.1052;-3.7449,-1.6428,-.6437;-3.1733,-2.1934,.9496;-1.3978,-.5294,2.1239;-1.5702,1.2704,1.8129;1.1764,.123,-.2445;1.6321,1.5581,-.2069;1.636,-.4537,1.0911;1.7075,-.6308,-1.2402;3.117,1.1749,.2349;1.6156,2.0603,-1.184;1.1221,2.1903,.5369;3.0867,-.357,.6197;1.2874,-1.4794,1.2786;1.3864,.1815,1.9538;2.9519,-1.2883,-.6327;1.7345,-.268,-2.2729;3.8278,1.3785,-.5811;3.4358,1.7627,1.1097;3.8865,-.6316,1.3277;2.8916,-2.3488,-.327;3.7871,-1.2055,-1.3465; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0294845665 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 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5413,-1.4352,-.4359;-1.4159,.0337,-.0161;-1.7932,1.2342,-.8945;-3.2474,1.1899,-.3386;-2.8795,-.0093,.5501;-2.9915,-1.4829,.1318;-1.7063,.2561,1.4263;-.7934,-2.1125,.0074;-1.4942,-1.5562,-1.5266;-1.7299,1.0012,-1.9664;-1.2118,2.1521,-.7108;-3.6079,2.0839,.1955;-3.9915,.93,-1.1041;-3.7535,-1.6433,-.6435;-3.185,-2.194,.951;-1.4081,-.5294,2.1266;-1.5807,1.2708,1.8155;1.1886,.1227,-.2515;1.6423,1.5579,-.2115;1.6406,-.4545,1.0864;1.7247,-.6298,-1.2449;3.1253,1.175,.2379;1.6305,2.0599,-1.1886;1.1281,2.1898,.5296;3.0938,-.3572,.6223;1.2913,-1.4801,1.2721;1.3864,.1805,1.9478;2.9655,-1.2883,-.6312;1.7567,-.266,-2.277;3.8397,1.379,-.5747;3.4394,1.7628,1.1142;3.8902,-.6316,1.334;2.9027,-2.349,-.3263;3.8042,-1.2054,-1.3409; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0293439333 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 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5509,-1.4345,-.4335;-1.4217,.0345,-.0143;-1.8037,1.2344,-.8919;-3.2579,1.1898,-.3362;-2.8914,-.0095,.5526;-3.0018,-1.4826,.1327;-1.7175,.2559,1.4277;-.8043,-2.1121,.0117;-1.5026,-1.5571,-1.524;-1.7406,1.0025,-1.964;-1.2234,2.1529,-.7079;-3.6182,2.0834,.1987;-4.0025,.931,-1.1018;-3.7631,-1.6428,-.6433;-3.196,-2.1941,.9513;-1.4198,-.5295,2.1284;-1.5932,1.2704,1.8179;1.1978,.1217,-.2594;1.6532,1.5573,-.2171;1.6445,-.4552,1.0805;1.7418,-.6303,-1.2495;3.1336,1.1753,.2417;1.6479,2.0594,-1.1944;1.1347,2.1896,.5206;3.1004,-.3567,.6251;1.2952,-1.4813,1.2639;1.3848,.1792,1.9409;2.98,-1.2876,-.6292;1.7793,-.2677,-2.2819;3.8539,1.3804,-.5657;3.4414,1.7626,1.1207;3.8928,-.6312,1.3415;2.917,-2.3482,-.3247;3.8227,-1.2042,-1.3343; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0292157533 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 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5592,-1.4359,-.431;-1.4388,.034,-.0118;-1.8125,1.236,-.8898;-3.2674,1.1917,-.3343;-2.8989,-.0093,.5522;-3.0108,-1.4836,.1343;-1.7267,.2561,1.4309;-.8124,-2.1125,.0149;-1.5106,-1.5587,-1.5214;-1.7497,1.0038,-1.9619;-1.2302,2.1533,-.7056;-3.6285,2.0848,.2009;-4.0111,.9329,-1.1007;-3.7709,-1.6435,-.643;-3.207,-2.1947,.9528;-1.4292,-.5296,2.1311;-1.6025,1.2706,1.8208;1.211,.1209,-.2673;1.662,1.5571,-.2222;1.6483,-.4562,1.0755;1.7593,-.6294,-1.2544;3.1404,1.1757,.245;1.6618,2.0586,-1.1996;1.1383,2.1887,.5124;3.1066,-.3568,.628;1.2982,-1.4823,1.2567;1.3831,.178,1.9342;2.9935,-1.288,-.6272;1.8019,-.2664,-2.2863;3.8645,1.3817,-.5585;3.4428,1.7631,1.1257;3.8956,-.6306,1.3483;2.928,-2.3487,-.3234;3.8397,-1.2042,-1.3278; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0290866532 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 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5687,-1.4347,-.4287;-1.4425,.0349,-.0099;-1.8221,1.2363,-.8866;-3.2771,1.1915,-.3316;-2.9106,-.0096,.5551;-3.0208,-1.4829,.1351;-1.7375,.2556,1.4323;-.8232,-2.1119,.0188;-1.5189,-1.5589,-1.519;-1.7594,1.0056,-1.959;-1.2408,2.1539,-.7015;-3.6378,2.0843,.2047;-4.0213,.9343,-1.0981;-3.7804,-1.6427,-.6426;-3.2175,-2.1946,.953;-1.4407,-.5302,2.1329;-1.6145,1.2699,1.8235;1.2188,.1195,-.276;1.672,1.556,-.2284;1.6509,-.457,1.0689;1.777,-.6307,-1.2596;3.1475,1.1762,.2489;1.6787,2.058,-1.2058;1.1436,2.1877,.5024;3.1122,-.3559,.6312;1.3014,-1.4838,1.2477;1.3796,.1766,1.9262;3.0084,-1.287,-.6248;1.8265,-.2683,-2.2917;3.8778,1.3833,-.5489;3.443,1.7635,1.1322;3.8965,-.6294,1.3569;2.9426,-2.3475,-.321;3.8594,-1.2029,-1.3197; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0289681110 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 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5765,-1.436,-.4264;-1.4597,.0343,-.0071;-1.8303,1.238,-.8842;-3.2859,1.1937,-.3292;-2.9173,-.0092,.5549;-3.0293,-1.4837,.1365;-1.746,.2556,1.4357;-.8309,-2.1125,.0215;-1.5263,-1.5599,-1.5166;-1.7677,1.007,-1.9565;-1.2472,2.1546,-.699;-3.6471,2.0859,.2074;-4.0293,.9365,-1.0966;-3.7878,-1.6427,-.6427;-3.228,-2.1954,.954;-1.4495,-.5308,2.1357;-1.623,1.2697,1.8269;1.2321,.1183,-.2846;1.6801,1.5555,-.2344;1.6539,-.4582,1.0634;1.7944,-.6301,-1.2644;3.1532,1.1769,.2525;1.6922,2.0565,-1.212;1.1459,2.1867,.4928;3.1176,-.3558,.6344;1.3035,-1.4851,1.2399;1.3764,.1752,1.9189;3.0217,-1.2873,-.6225;1.8481,-.2686,-2.2962;3.888,1.3852,-.5407;3.4421,1.7641,1.1379;3.8982,-.6284,1.3641;2.9547,-2.348,-.3197;3.8761,-1.2016,-1.3129; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0288524378 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 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5856,-1.4347,-.4241;-1.4621,.0354,-.005;-1.8392,1.2383,-.8807;-3.2948,1.1939,-.3262;-2.9283,-.0093,.5581;-3.0389,-1.4827,.1374;-1.7562,.2549,1.4375;-.8413,-2.1119,.0253;-1.5343,-1.5597,-1.5142;-1.7769,1.0087,-1.9533;-1.2568,2.1553,-.695;-3.6554,2.0858,.2116;-4.0387,.9385,-1.0937;-3.7968,-1.6413,-.6424;-3.2383,-2.195,.9542;-1.4603,-.5316,2.1376;-1.6339,1.2688,1.83;1.2389,.1162,-.294;1.6889,1.5538,-.2411;1.6552,-.4594,1.0562;1.8129,-.6316,-1.2703;3.1588,1.1775,.2566;1.7081,2.0553,-1.2186;1.1493,2.1849,.482;3.122,-.3548,.6379;1.3059,-1.4871,1.2303;1.371,.1733,1.9099;3.037,-1.2861,-.6196;1.8751,-.2692,-2.3019;3.8997,1.387,-.5308;3.4402,1.7651,1.1442;3.8976,-.6266,1.3737;2.9689,-2.3468,-.3167;3.8969,-1.2005,-1.3034; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0287433087 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 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5931,-1.4354,-.422;-1.478,.0352,-.002;-1.847,1.2403,-.8778;-3.3031,1.1959,-.3234;-2.9348,-.0089,.5584;-3.047,-1.4832,.1386;-1.7642,.2549,1.441;-.8488,-2.1121,.0276;-1.5413,-1.5598,-1.5121;-1.7846,1.0108,-1.9504;-1.2636,2.1565,-.6917;-3.6639,2.0872,.2151;-4.0464,.9408,-1.0915;-3.804,-1.6408,-.6422;-3.2477,-2.1956,.9549;-1.4686,-.5324,2.1404;-1.6421,1.2685,1.8338;1.252,.1143,-.3036;1.6961,1.553,-.2476;1.6573,-.461,1.05;1.8306,-.6317,-1.2753;3.1633,1.1784,.2604;1.721,2.0539,-1.225;1.1502,2.183,.4718;3.1266,-.3543,.6414;1.3074,-1.4889,1.2215;1.366,.1714,1.9016;3.0506,-1.2862,-.6168;1.8967,-.2712,-2.3066;3.909,1.3892,-.5219;3.4375,1.7661,1.1501;3.8979,-.625,1.3817;2.9819,-2.347,-.3149;3.9139,-1.1987,-1.2957; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0286442001 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 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6014,-1.4339,-.4199;-1.4807,.0363,.0005;-1.8549,1.2413,-.8737;-3.3111,1.1967,-.3198;-2.9444,-.0086,.5616;-3.0557,-1.4821,.1396;-1.7734,.2542,1.4434;-.8579,-2.1115,.0302;-1.5489,-1.5588,-1.51;-1.7926,1.0133,-1.9466;-1.2717,2.1575,-.6867;-3.6718,2.0876,.2196;-4.0545,.9431,-1.0884;-3.8122,-1.6393,-.6418;-3.257,-2.1952,.9553;-1.4781,-.5335,2.1426;-1.6515,1.2674,1.8375;1.2584,.1111,-.3142;1.7029,1.5506,-.2552;1.6573,-.4629,1.042;1.85,-.6338,-1.2817;3.1667,1.1795,.2647;1.7349,2.0517,-1.2325;1.1502,2.18,.4594;3.1298,-.3529,.6454;1.3091,-1.4917,1.2112;1.3583,.1689,1.8914;3.0665,-1.2847,-.6134;1.9249,-.2726,-2.3128;3.9186,1.392,-.5114;3.4324,1.7679,1.1566;3.8957,-.6221,1.3922;2.9971,-2.3457,-.3116;3.9358,-1.1964,-1.285; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0285508257 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 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6086,-1.4339,-.4182;-1.4939,.0364,.0036;-1.8618,1.2436,-.8701;-3.3184,1.1989,-.3164;-2.9507,-.0082,.5626;-3.0633,-1.482,.1407;-1.7807,.2537,1.4469;-.8654,-2.1115,.0319;-1.5557,-1.5578,-1.5083;-1.7993,1.0162,-1.9432;-1.2779,2.1591,-.6822;-3.6791,2.0891,.224;-4.0614,.946,-1.0856;-3.8193,-1.6381,-.6416;-3.2657,-2.1956,.9556;-1.4859,-.5349,2.1452;-1.6589,1.2666,1.8417;1.2703,.1077,-.325;1.7079,1.5487,-.2628;1.6581,-.4651,1.0349;1.8689,-.6351,-1.287;3.1687,1.1812,.2686;1.7459,2.0493,-1.2399;1.1478,2.1763,.4475;3.1332,-.3514,.6494;1.3106,-1.4947,1.2014;1.3504,.166,1.8817;3.0815,-1.2842,-.6095;1.9488,-.2754,-2.3177;3.9258,1.3954,-.5019;3.4259,1.7705,1.1623;3.8942,-.6183,1.4017;3.0124,-2.345,-.3082;3.9548,-1.1934,-1.2752; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0284888351 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 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6155,-1.4324,-.4173;-1.4957,.0373,.0057;-1.8676,1.2452,-.8657;-3.3239,1.2008,-.3115;-2.9572,-.0076,.5658;-3.0703,-1.4803,.1412;-1.7866,.2524,1.4494;-.8731,-2.1113,.0324;-1.5625,-1.5558,-1.5075;-1.8061,1.0194,-1.9392;-1.2834,2.1605,-.6773;-3.6835,2.0904,.2306;-4.0677,.9501,-1.0807;-3.8262,-1.6349,-.6413;-3.2733,-2.195,.9552;-1.4922,-.5372,2.1467;-1.6643,1.2646,1.8459;1.2753,.102,-.3368;1.7097,1.5446,-.2721;1.6558,-.4679,1.0265;1.889,-.6391,-1.2933;3.167,1.184,.2733;1.7549,2.0449,-1.2493;1.1406,2.171,.4324;3.1341,-.3482,.6547;1.3117,-1.4989,1.1911;1.3382,.1626,1.8701;3.0985,-1.2818,-.6042;1.9776,-.2796,-2.3239;3.9309,1.401,-.49;3.4133,1.775,1.1693;3.8892,-.6116,1.4145;3.0309,-2.3428,-.3027;3.978,-1.1882,-1.2617; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0284342243 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 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6216,-1.4322,-.4181;-1.5051,.0372,.0073;-1.8724,1.2476,-.8623;-3.3285,1.2036,-.3069;-2.9613,-.0073,.5671;-3.0764,-1.4798,.1409;-1.7905,.2504,1.4518;-.8796,-2.1119,.0306;-1.5692,-1.554,-1.5084;-1.8121,1.0231,-1.9361;-1.287,2.162,-.6732;-3.6867,2.0924,.2375;-4.073,.9551,-1.076;-3.8325,-1.6321,-.642;-3.2802,-2.1956,.9535;-1.4963,-.5408,2.1473;-1.6675,1.2618,1.8499;1.2847,.0956,-.3478;1.7088,1.5409,-.2814;1.6547,-.4704,1.0199;1.9084,-.6432,-1.2971;3.1633,1.1884,.2767;1.7593,2.0398,-1.2588;1.1306,2.1649,.4175;3.1352,-.3436,.6606;1.314,-1.5027,1.183;1.3261,.1599,1.8596;3.1149,-1.2797,-.5969;2.0027,-.286,-2.3275;3.9318,1.4078,-.4807;3.3991,1.7822,1.1733;3.8853,-.6017,1.4268;3.0501,-2.3405,-.2943;3.9987,-1.1825,-1.2474; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0284283219 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 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6256,-1.4311,-.4218;-1.5045,.0374,.0058;-1.8764,1.2493,-.8601;-3.3311,1.2049,-.3013;-2.9626,-.0079,.5694;-3.0791,-1.4791,.14;-1.79,.2474,1.4515;-.883,-2.1121,.0242;-1.5752,-1.5512,-1.5123;-1.819,1.0269,-1.9346;-1.2905,2.1633,-.6709;-3.6873,2.0928,.246;-4.0778,.9589,-1.0691;-3.8368,-1.6296,-.6416;-3.2815,-2.1965,.9515;-1.4945,-.5453,2.1448;-1.6656,1.258,1.8516;1.2867,.0884,-.3581;1.704,1.536,-.291;1.6494,-.4722,1.0141;1.9265,-.6489,-1.3003;3.1553,1.1941,.2821;1.761,2.0337,-1.269;1.1154,2.1581,.4012;3.1328,-.3371,.6686;1.314,-1.5063,1.1768;1.3098,.1579,1.8494;3.1304,-1.2756,-.5872;2.0285,-.2932,-2.3309;3.9308,1.4174,-.4677;3.3781,1.7909,1.1806;3.8772,-.5892,1.4428;3.069,-2.3363,-.2829;4.0203,-1.1748,-1.2296; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0284311331 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 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.619,-1.4336,-.4312;-1.5054,.0337,.0027;-1.8775,1.2479,-.8598;-3.3334,1.1966,-.3047;-2.9632,-.0187,.5622;-3.0739,-1.4887,.1268;-1.7932,.2372,1.4482;-.875,-2.1137,.014;-1.5655,-1.5494,-1.5221;-1.8166,1.03,-1.935;-1.295,2.163,-.6655;-3.6939,2.0811,.2452;-4.0774,.9509,-1.0753;-3.8292,-1.6386,-.6572;-3.2758,-2.21,.9351;-1.4966,-.5573,2.1391;-1.6731,1.2465,1.8526;1.2872,.094,-.3512;1.7009,1.5422,-.2846;1.6511,-.4662,1.0205;1.9253,-.6425,-1.2934;3.1531,1.2015,.2856;1.7552,2.0402,-1.2621;1.1129,2.163,.4087;3.1334,-.3296,.6732;1.317,-1.5006,1.1835;1.3113,.1635,1.8558;3.1304,-1.2685,-.5819;2.0249,-.2872,-2.3241;3.9256,1.4245,-.4662;3.3777,1.7992,1.1821;3.879,-.5806,1.446;3.0706,-2.329,-.2772;4.0187,-1.1668,-1.2255; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0310079432 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 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.449,-1.4041,-.4726;-1.184,.0485,-.029;-1.6869,1.2159,-.907;-3.1327,1.1577,-.3617;-2.8038,-.0072,.5752;-2.8835,-1.4578,.1102;-1.6063,.2532,1.3988;-.7112,-2.1131,-.0609;-1.4141,-1.4927,-1.5668;-1.6073,.9791,-1.9769;-1.1408,2.1551,-.726;-3.4937,2.0623,.1533;-3.8765,.8809,-1.1211;-3.6637,-1.6165,-.6461;-3.0429,-2.1824,.9242;-1.3065,-.5292,2.1034;-1.4771,1.2667,1.7929;1.0101,.1182,-.1719;1.5387,1.5408,-.1789;1.5752,-.4508,1.1317;1.5525,-.6576,-1.2025;3.0297,1.1718,.208;1.4756,2.0295,-1.1619;1.0642,2.1942,.5726;3.0056,-.3494,.6004;1.2494,-1.4803,1.3439;1.368,.1828,2.0077;2.8391,-1.2664,-.649;1.5208,-.3028,-2.2382;3.7178,1.3667,-.6292;3.3782,1.7681,1.0653;3.8266,-.6303,1.2794;2.8046,-2.3303,-.347;3.6531,-1.1689,-1.3854; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0310040645 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 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4493,-1.4014,-.4729;-1.1517,.0506,-.0331;-1.6862,1.213,-.9063;-3.1318,1.1542,-.3613;-2.8208,-.0073,.5847;-2.8833,-1.4546,.1095;-1.6075,.2519,1.3922;-.7165,-2.1131,-.0578;-1.4142,-1.4934,-1.567;-1.6071,.9792,-1.977;-1.1443,2.1539,-.7233;-3.4879,2.0608,.1535;-3.8763,.8808,-1.1211;-3.6633,-1.6164,-.6464;-3.038,-2.1801,.9235;-1.3081,-.5298,2.0987;-1.4788,1.2653,1.7886;.9897,.1202,-.1659;1.542,1.5383,-.1785;1.5738,-.4503,1.1317;1.554,-.6612,-1.2049;3.0307,1.1716,.2077;1.4756,2.0273,-1.1614;1.0678,2.1929,.5722;3.0044,-.3484,.6;1.2507,-1.4808,1.3454;1.3688,.1816,2.0096;2.8408,-1.2623,-.6506;1.5129,-.3141,-2.2428;3.7208,1.3657,-.6282;3.3799,1.7679,1.0647;3.8242,-.6323,1.2784;2.7986,-2.3258,-.3483;3.6592,-1.1693,-1.3828; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0310024853 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 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4491,-1.3985,-.4732;-1.1191,.0524,-.038;-1.6851,1.21,-.9055;-3.131,1.1507,-.3605;-2.8392,-.0073,.5942;-2.8832,-1.4512,.109;-1.6082,.2507,1.3856;-.722,-2.1131,-.0547;-1.4142,-1.4944,-1.5672;-1.6069,.9796,-1.9772;-1.1477,2.1528,-.7204;-3.482,2.0594,.1538;-3.8761,.8811,-1.1213;-3.6628,-1.6167,-.6467;-3.033,-2.1778,.9228;-1.3098,-.5301,2.0945;-1.4806,1.2639,1.7848;.9703,.1218,-.1606;1.5446,1.5362,-.1782;1.5726,-.45,1.1317;1.5554,-.6642,-1.2069;3.0314,1.1714,.2074;1.4754,2.0256,-1.161;1.0703,2.1916,.5718;3.0034,-.3476,.5996;1.2516,-1.4812,1.3466;1.3693,.1806,2.0109;2.8421,-1.2589,-.6519;1.5063,-.3239,-2.2467;3.7229,1.3649,-.6274;3.3809,1.7677,1.0641;3.8221,-.6339,1.2776;2.7932,-2.3223,-.3494;3.6637,-1.1699,-1.3808; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0310025964 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 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4484,-1.3952,-.4736;-1.0864,.0542,-.0429;-1.6834,1.2068,-.9047;-3.1302,1.147,-.3595;-2.8575,-.0073,.6037;-2.8831,-1.4474,.1086;-1.6088,.2494,1.3787;-.7278,-2.1138,-.0517;-1.4142,-1.4957,-1.5673;-1.6068,.9803,-1.9775;-1.1516,2.1522,-.718;-3.4758,2.0583,.1537;-3.8756,.8816,-1.1217;-3.662,-1.6173,-.6472;-3.0278,-2.1757,.9219;-1.3116,-.5301,2.0907;-1.4823,1.2622,1.7814;.9511,.1231,-.1555;1.5468,1.5343,-.1779;1.5714,-.4497,1.1317;1.5566,-.6667,-1.2088;3.032,1.1711,.2071;1.4751,2.024,-1.1605;1.0726,2.1904,.5713;3.0024,-.3469,.5992;1.2524,-1.4814,1.3477;1.3698,.1797,2.0122;2.8432,-1.2556,-.6532;1.4998,-.3335,-2.2503;3.7246,1.3643,-.6268;3.3813,1.7675,1.0636;3.8198,-.6354,1.2771;2.788,-2.3188,-.3505;3.6677,-1.1702,-1.379; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0310049680 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 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4473,-1.3916,-.4739;-1.0537,.056,-.0478;-1.6812,1.2033,-.9038;-3.1293,1.1429,-.3583;-2.8751,-.0072,.6132;-2.883,-1.4434,.1082;-1.6093,.248,1.3714;-.7341,-2.1155,-.0489;-1.414,-1.4972,-1.5674;-1.6067,.9812,-1.978;-1.1561,2.1522,-.716;-3.4692,2.0573,.1531;-3.8749,.8823,-1.1222;-3.6608,-1.6179,-.6477;-3.0222,-2.1737,.9206;-1.3134,-.5297,2.087;-1.4839,1.2602,1.7782;.9316,.124,-.1506;1.5486,1.5323,-.1776;1.5698,-.4494,1.1319;1.5573,-.669,-1.2104;3.0323,1.1706,.2067;1.4746,2.0221,-1.1601;1.0753,2.1897,.5709;3.0011,-.3461,.5988;1.2532,-1.4817,1.3491;1.3704,.1786,2.0138;2.8442,-1.2521,-.6544;1.4928,-.3437,-2.254;3.7261,1.3635,-.6262;3.3813,1.7674,1.063;3.8171,-.6369,1.2768;2.7829,-2.3152,-.3517;3.6715,-1.1703,-1.3773; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0310107921 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 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4457,-1.3876,-.4742;-1.0211,.0577,-.0525;-1.6783,1.1994,-.9028;-3.1283,1.1385,-.3569;-2.8918,-.007,.6228;-2.8828,-1.4389,.1079;-1.6095,.2466,1.3635;-.741,-2.118,-.0465;-1.4138,-1.4989,-1.5675;-1.6067,.9824,-1.9785;-1.1613,2.1528,-.7145;-3.4621,2.0565,.152;-3.8738,.8829,-1.1228;-3.6593,-1.6186,-.6485;-3.0161,-2.1719,.9189;-1.3151,-.5289,2.0833;-1.4853,1.2578,1.7751;.912,.1245,-.1459;1.5499,1.5301,-.1772;1.5679,-.4492,1.1322;1.5573,-.671,-1.2117;3.0325,1.17,.2063;1.4741,2.0199,-1.1596;1.0784,2.1896,.5705;2.9995,-.3452,.5982;1.2541,-1.4821,1.3508;1.371,.1774,2.0156;2.845,-1.2483,-.6556;1.4853,-.3547,-2.2576;3.7274,1.3627,-.6258;3.3809,1.7673,1.0624;3.8139,-.6384,1.2769;2.7781,-2.3112,-.3529;3.675,-1.1698,-1.3757; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0310222657 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 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4434,-1.3831,-.4746;-.9887,.0594,-.0569;-1.6746,1.1951,-.9017;-3.1269,1.1337,-.3553;-2.9074,-.0066,.6322;-2.8824,-1.4339,.1077;-1.6095,.2451,1.3551;-.7484,-2.1213,-.0444;-1.4133,-1.5005,-1.5675;-1.6065,.9836,-1.979;-1.1672,2.1537,-.7136;-3.4544,2.0558,.1503;-3.8722,.8835,-1.1235;-3.6572,-1.6191,-.6494;-3.0095,-2.1703,.9166;-1.3168,-.5278,2.0793;-1.4865,1.2551,1.7717;.8921,.1245,-.1413;1.5506,1.5278,-.1768;1.5654,-.449,1.1326;1.5565,-.6728,-1.2127;3.0324,1.1691,.2058;1.4734,2.0174,-1.1592;1.082,2.1903,.5701;2.9974,-.3443,.5976;1.255,-1.4826,1.353;1.3716,.1761,2.0179;2.8456,-1.2441,-.6568;1.4768,-.3665,-2.2611;3.7282,1.3616,-.6255;3.3799,1.7672,1.0617;3.8099,-.6399,1.2772;2.7735,-2.3069,-.3543;3.6781,-1.1685,-1.3742; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0310424046 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 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4403,-1.378,-.475;-.9566,.0611,-.061;-1.6699,1.1903,-.9005;-3.1252,1.1285,-.3535;-2.9215,-.0061,.6416;-2.8819,-1.4284,.1074;-1.609,.2435,1.3462;-.7562,-2.1253,-.0428;-1.4126,-1.5017,-1.5675;-1.6061,.9846,-1.9794;-1.1735,2.1549,-.7132;-3.446,2.0552,.1478;-3.87,.8837,-1.1242;-3.6547,-1.6192,-.6505;-3.0023,-2.1687,.9137;-1.3182,-.5265,2.075;-1.4873,1.2521,1.7681;.8722,.1241,-.1367;1.5507,1.5252,-.1764;1.5623,-.449,1.1332;1.5546,-.6743,-1.2133;3.032,1.168,.2053;1.4723,2.0142,-1.159;1.086,2.1917,.5696;2.9947,-.3431,.5968;1.2559,-1.4833,1.3557;1.372,.1746,2.0204;2.8458,-1.2394,-.6581;1.467,-.3792,-2.2643;3.7286,1.3602,-.6254;3.3784,1.7671,1.0608;3.8051,-.6414,1.2777;2.7696,-2.3021,-.3559;3.6808,-1.1659,-1.373; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0310754612 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 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4362,-1.3724,-.4755;-.9253,.0626,-.0647;-1.664,1.1849,-.8993;-3.123,1.1227,-.3516;-2.934,-.0056,.6508;-2.8809,-1.4222,.1072;-1.6077,.242,1.3369;-.764,-2.1295,-.0417;-1.4112,-1.5023,-1.5675;-1.605,.985,-1.9798;-1.1799,2.1561,-.7133;-3.4366,2.0546,.1446;-3.867,.8832,-1.1248;-3.6515,-1.6185,-.6519;-2.9944,-2.1673,.9101;-1.319,-.5252,2.0702;-1.4874,1.249,1.7641;.8525,.1231,-.1323;1.5499,1.5222,-.1759;1.5583,-.449,1.134;1.5513,-.6755,-1.2135;3.031,1.1666,.2046;1.4707,2.0103,-1.1589;1.0903,2.1937,.569;2.9912,-.3419,.5961;1.2565,-1.4842,1.359;1.3719,.173,2.0233;2.8455,-1.234,-.6595;1.455,-.3932,-2.2673;3.7284,1.3584,-.6255;3.3762,1.767,1.0597;3.7993,-.6428,1.2785;2.7664,-2.2969,-.3581;3.6825,-1.1616,-1.372; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0311278624 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 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4309,-1.3661,-.4762;-.8954,.064,-.068;-1.6566,1.1789,-.8981;-3.1198,1.1163,-.3495;-2.9444,-.0048,.6597;-2.8794,-1.4151,.1068;-1.6052,.2405,1.3274;-.7716,-2.1338,-.0412;-1.4088,-1.5015,-1.5677;-1.6026,.9843,-1.98;-1.1856,2.157,-.714;-3.4261,2.0539,.1405;-3.8628,.8816,-1.1253;-3.6475,-1.6165,-.6537;-2.9856,-2.1657,.9056;-1.3186,-.524,2.0649;-1.4862,1.246,1.7594;.8334,.1217,-.1277;1.5479,1.5188,-.1754;1.5531,-.4492,1.1351;1.5462,-.6767,-1.2131;3.0292,1.1649,.2039;1.4681,2.0052,-1.1592;1.0943,2.1961,.5681;2.9865,-.3404,.5954;1.2567,-1.4854,1.3629;1.3708,.1713,2.0263;2.8444,-1.2276,-.6611;1.4397,-.4089,-2.2698;3.7271,1.3558,-.626;3.3731,1.7668,1.0583;3.7921,-.6442,1.2794;2.7642,-2.291,-.3613;3.6831,-1.1546,-1.3716; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0312088371 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 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4241,-1.3591,-.4771;-.8683,.065,-.0707;-1.6472,1.172,-.8971;-3.1151,1.1093,-.3474;-2.9516,-.0038,.6682;-2.8768,-1.4073,.1062;-1.6007,.2391,1.3179;-.7778,-2.1374,-.0413;-1.4048,-1.4989,-1.5683;-1.598,.9818,-1.9801;-1.1894,2.1568,-.7152;-3.4141,2.053,.1352;-3.8569,.8781,-1.1256;-3.6424,-1.6122,-.6559;-2.976,-2.164,.9;-1.3161,-.5229,2.059;-1.4827,1.2433,1.754;.8161,.1198,-.1231;1.5443,1.515,-.1748;1.5465,-.4498,1.1366;1.5386,-.6778,-1.212;3.026,1.1629,.203;1.4637,1.9986,-1.1598;1.0971,2.1986,.5668;2.9801,-.3389,.595;1.2556,-1.487,1.3674;1.3679,.1696,2.0295;2.8419,-1.22,-.6631;1.4192,-.427,-2.2717;3.7243,1.3523,-.6269;3.3689,1.7668,1.0564;3.7833,-.6456,1.2803;2.7634,-2.2843,-.3663;3.6816,-1.1433,-1.3721; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0313267655 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 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4157,-1.3517,-.4785;-.8468,.0655,-.0726;-1.6357,1.1644,-.8965;-3.1082,1.1021,-.3458;-2.9543,-.0025,.6759;-2.8725,-1.399,.1051;-1.5937,.2382,1.3096;-.7811,-2.1392,-.0425;-1.3983,-1.4937,-1.5694;-1.5901,.9766,-1.9802;-1.1894,2.1547,-.717;-3.4007,2.052,.1285;-3.8488,.8723,-1.1256;-3.636,-1.605,-.6588;-2.9657,-2.1623,.8931;-1.31,-.5221,2.053;-1.4755,1.2413,1.7482;.8025,.1175,-.1182;1.5388,1.5107,-.1742;1.5381,-.4508,1.1388;1.5279,-.6794,-1.21;3.0208,1.1607,.2022;1.4568,1.9903,-1.1611;1.0971,2.2005,.565;2.9715,-.3373,.5951;1.2523,-1.4889,1.372;1.3622,.1679,2.0328;2.8374,-1.2109,-.6657;1.3917,-.448,-2.2725;3.719,1.3476,-.6283;3.3632,1.7672,1.0538;3.773,-.647,1.2809;2.7647,-2.2771,-.3743;3.6772,-1.1263,-1.3738; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0314758336 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 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4067,-1.3449,-.4803;-.8325,.0655,-.0736;-1.6232,1.157,-.8968;-3.099,1.0959,-.3452;-2.9515,-.0008,.6823;-2.8663,-1.3913,.1035;-1.5843,.2378,1.3039;-.78,-2.1387,-.0449;-1.39,-1.4867,-1.5713;-1.579,.9688,-1.9805;-1.1842,2.1506,-.7196;-3.3872,2.051,.1206;-3.8385,.8643,-1.1255;-3.6287,-1.595,-.6622;-2.9561,-2.1611,.8854;-1.2997,-.5214,2.048;-1.4641,1.2405,1.7431;.7933,.1152,-.1136;1.5316,1.5066,-.1738;1.5288,-.4524,1.1417;1.5147,-.6815,-1.2071;3.0134,1.159,.2016;1.4476,1.9815,-1.1627;1.0929,2.201,.5629;2.9613,-.336,.5959;1.2462,-1.4911,1.3757;1.3538,.1661,2.036;2.8308,-1.2011,-.6692;1.3587,-.471,-2.2711;3.7113,1.3422,-.6299;3.3562,1.7683,1.0509;3.7624,-.6484,1.2807;2.7681,-2.2702,-.3857;3.6697,-1.104,-1.3771; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0316366052 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 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.398,-1.3397,-.4823;-.8232,.065,-.0736;-1.611,1.1505,-.8979;-3.0883,1.0912,-.3458;-2.9442,.0011,.687;-2.8587,-1.3852,.1017;-1.5737,.2381,1.3011;-.7753,-2.1371,-.0483;-1.3812,-1.4795,-1.5736;-1.5665,.9599,-1.9812;-1.1752,2.1458,-.7234;-3.3749,2.0504,.1123;-3.8273,.8558,-1.1255;-3.6211,-1.584,-.6654;-2.9481,-2.1605,.8779;-1.2873,-.5207,2.0451;-1.4503,1.2407,1.7399;.7863,.1131,-.1096;1.5233,1.5031,-.1735;1.5193,-.4543,1.1448;1.5005,-.6843,-1.2036;3.0043,1.1579,.2016;1.4374,1.9738,-1.1641;1.0851,2.2003,.5607;2.9506,-.3352,.5971;1.2383,-1.4936,1.3783;1.3442,.1641,2.0392;2.823,-1.1915,-.6732;1.3245,-.4943,-2.2677;3.7018,1.3374,-.6311;3.3482,1.7702,1.0484;3.7529,-.6496,1.2794;2.7729,-2.2641,-.3995;3.6599,-1.0797,-1.3818; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0317970421 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 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3899,-1.3361,-.4843;-.8162,.0644,-.0731;-1.5993,1.1453,-.8997;-3.0764,1.0881,-.3472;-2.9344,.0032,.6906;-2.8502,-1.3804,.0998;-1.5625,.2387,1.3003;-.7689,-2.1359,-.052;-1.3727,-1.4731,-1.5759;-1.5537,.951,-1.9824;-1.1642,2.1415,-.7283;-3.3629,2.0505,.1041;-3.8153,.8481,-1.1256;-3.6132,-1.5734,-.6682;-2.9408,-2.1604,.8711;-1.2743,-.52,2.0437;-1.4358,1.2414,1.7381;.7803,.1112,-.106;1.5143,1.5002,-.1732;1.5102,-.4564,1.1479;1.4859,-.6877,-1.1997;2.9943,1.1575,.2023;1.4268,1.9673,-1.1653;1.0752,2.1991,.5589;2.9399,-.3346,.5983;1.2297,-1.4962,1.38;1.3346,.1615,2.0424;2.8147,-1.1827,-.6776;1.2896,-.5187,-2.2637;3.6913,1.3341,-.6312;3.3388,1.7722,1.047;3.7441,-.6507,1.2775;2.7782,-2.2586,-.4142;3.6486,-1.0551,-1.3873; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0319551836 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 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3821,-1.3339,-.4861;-.8102,.0637,-.0725;-1.5878,1.1412,-.9021;-3.0639,1.0863,-.3492;-2.9234,.0054,.6933;-2.8412,-1.3766,.0982;-1.5511,.2396,1.3006;-.7617,-2.1352,-.0558;-1.3647,-1.4679,-1.578;-1.541,.9425,-1.9839;-1.152,2.1375,-.7339;-3.3507,2.0512,.0965;-3.8028,.8417,-1.1261;-3.605,-1.5638,-.6704;-2.9337,-2.1602,.8656;-1.2614,-.5192,2.0432;-1.4211,1.2424,1.7371;.7744,.1094,-.1027;1.5045,1.4979,-.1727;1.5014,-.4588,1.1507;1.4713,-.6916,-1.196;2.9834,1.1578,.2038;1.416,1.9617,-1.1662;1.0638,2.1979,.5574;2.9296,-.3342,.599;1.2212,-1.4989,1.381;1.3254,.1585,2.0456;2.8062,-1.1746,-.6823;1.2556,-.5435,-2.2587;3.6804,1.3329,-.63;3.3278,1.774,1.0473;3.7359,-.6517,1.2749;2.7836,-2.2535,-.4291;3.6365,-1.0311,-1.3934; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0321087810 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 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3745,-1.3327,-.4876;-.805,.0628,-.0718;-1.5763,1.1378,-.9047;-3.0508,1.0855,-.3514;-2.9122,.0077,.6952;-2.832,-1.3735,.0971;-1.5399,.2406,1.3012;-.7546,-2.1353,-.0589;-1.357,-1.464,-1.5798;-1.5283,.9346,-1.9857;-1.1393,2.1341,-.7399;-3.3375,2.0525,.0895;-3.7901,.8373,-1.1268;-3.5967,-1.5559,-.6716;-2.9263,-2.1597,.8616;-1.249,-.5184,2.043;-1.4066,1.2436,1.7363;.769,.1077,-.0998;1.4941,1.4961,-.1718;1.4932,-.4614,1.1531;1.4569,-.696,-1.1922;2.9718,1.1586,.206;1.4047,1.9568,-1.1666;1.051,2.1967,.5562;2.9195,-.3339,.5992;1.2129,-1.5019,1.3814;1.3169,.155,2.0485;2.7976,-1.1671,-.6872;1.2208,-.5702,-2.2539;3.6693,1.3342,-.6272;3.3151,1.7754,1.0496;3.7281,-.6524,1.2718;2.7891,-2.2485,-.444;3.6238,-1.008,-1.4002; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0322613779 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 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3671,-1.3322,-.4885;-.7995,.0616,-.0713;-1.5646,1.1348,-.9077;-3.0374,1.0856,-.3538;-2.9007,.0103,.6964;-2.8229,-1.3708,.0968;-1.529,.2418,1.3019;-.7468,-2.1353,-.0616;-1.35,-1.4614,-1.5808;-1.5155,.9269,-1.9877;-1.1253,2.1304,-.7463;-3.3238,2.0543,.0834;-3.7772,.8348,-1.1278;-3.5886,-1.5494,-.6718;-2.9191,-2.1583,.8596;-1.2373,-.5174,2.0431;-1.3921,1.245,1.7354;.7633,.1058,-.097;1.4831,1.4945,-.1705;1.4854,-.4643,1.1551;1.4425,-.7009,-1.1889;2.9595,1.1602,.2092;1.393,1.9525,-1.1665;1.0367,2.1951,.5554;2.9098,-.3334,.5987;1.2054,-1.5054,1.3812;1.309,.1509,2.0513;2.7892,-1.1602,-.6926;1.1898,-.5946,-2.2469;3.6581,1.3382,-.6225;3.3004,1.7762,1.0542;3.7209,-.6527,1.2677;2.7948,-2.2437,-.4587;3.6108,-.9859,-1.4075; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0324001209 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 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3602,-1.3324,-.4887;-.7963,.0601,-.0708;-1.5527,1.1319,-.9109;-3.0237,1.0866,-.3565;-2.8906,.0134,.6974;-2.814,-1.3684,.0972;-1.5188,.2431,1.3021;-.741,-2.1369,-.0622;-1.3433,-1.4607,-1.5812;-1.5024,.9202,-1.9901;-1.1121,2.1275,-.7523;-3.3074,2.0577,.0775;-3.7644,.8351,-1.1293;-3.5806,-1.5453,-.6708;-2.9104,-2.1565,.8594;-1.2271,-.5163,2.0429;-1.3785,1.2464,1.734;.76,.1037,-.0948;1.4716,1.4934,-.1687;1.4789,-.4678,1.1564;1.4298,-.7058,-1.1854;2.9467,1.1625,.2137;1.3813,1.9487,-1.1657;1.0211,2.1934,.5553;2.9009,-.3329,.5975;1.199,-1.5094,1.3801;1.3023,.1459,2.0535;2.7813,-1.1535,-.6985;1.1494,-.6304,-2.2449;3.6467,1.3454,-.6156;3.2834,1.7765,1.0619;3.7144,-.6531,1.263;2.801,-2.2387,-.4736;3.5975,-.9642,-1.416; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0325503425 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 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3544,-1.3336,-.4877;-.788,.0585,-.0705;-1.5413,1.1288,-.9147;-3.0111,1.0885,-.3596;-2.8785,.0169,.6962;-2.8069,-1.3662,.0997;-1.5099,.2453,1.3032;-.7313,-2.1355,-.0641;-1.339,-1.4602,-1.5802;-1.4899,.9098,-1.9923;-1.0942,2.1215,-.7615;-3.2948,2.0601,.0726;-3.7521,.8353,-1.1313;-3.5745,-1.5409,-.6676;-2.9071,-2.1519,.8634;-1.2168,-.5138,2.0439;-1.3639,1.2492,1.7322;.7511,.1005,-.0919;1.4606,1.4909,-.1666;1.4721,-.472,1.1574;1.4155,-.712,-1.1844;2.9341,1.1653,.2189;1.3689,1.9449,-1.1642;1.004,2.1892,.5554;2.8929,-.3318,.5954;1.1943,-1.515,1.378;1.2953,.1391,2.0563;2.775,-1.1466,-.7049;1.1413,-.6327,-2.227;3.6373,1.3566,-.6057;3.2642,1.7758,1.0724;3.7098,-.6521,1.2565;2.8103,-2.2336,-.4891;3.586,-.9417,-1.4249; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0326320800 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 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3517,-1.3345,-.4865;-.7953,.0563,-.0695;-1.5337,1.1259,-.9179;-3.0015,1.0906,-.3623;-2.8772,.0208,.6986;-2.8021,-1.3642,.1013;-1.504,.247,1.3018;-.7299,-2.1387,-.0613;-1.335,-1.4627,-1.5788;-1.4773,.8983,-1.9942;-1.0798,2.1175,-.7727;-3.2742,2.068,.0653;-3.7404,.84,-1.136;-3.5699,-1.5402,-.6645;-2.8983,-2.1475,.8684;-1.2087,-.5103,2.0433;-1.3503,1.2513,1.7274;.758,.0986,-.0919;1.4522,1.4904,-.1649;1.4707,-.4764,1.157;1.4138,-.7128,-1.1793;2.9251,1.1678,.2251;1.3565,1.9401,-1.1637;.9855,2.1846,.5548;2.8889,-.3324,.5938;1.1911,-1.5204,1.3723;1.2895,.1294,2.0584;2.7715,-1.1416,-.7108;1.0757,-.6928,-2.2442;3.6303,1.3744,-.5927;3.2381,1.7725,1.0894;3.707,-.6536,1.2514;2.8238,-2.2299,-.5113;3.571,-.9116,-1.4373; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0326878871 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 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3494,-1.3365,-.4836;-.7824,.0544,-.0702;-1.5257,1.1222,-.9217;-2.9934,1.0935,-.3651;-2.8684,.0246,.6954;-2.7996,-1.362,.1048;-1.5002,.2496,1.3024;-.7327,-2.1424,-.0547;-1.3336,-1.4679,-1.5756;-1.474,.8945,-1.9978;-1.0774,2.1166,-.7769;-3.2631,2.0708,.0634;-3.7382,.8466,-1.1354;-3.5693,-1.5423,-.6591;-2.8953,-2.1436,.8737;-1.2104,-.508,2.0456;-1.3492,1.2546,1.7265;.7471,.095,-.0899;1.4449,1.4884,-.1623;1.4685,-.4812,1.1566;1.3986,-.7223,-1.1824;2.9161,1.1718,.2336;1.3565,1.9385,-1.1615;.9782,2.185,.5552;2.8858,-.3305,.5914;1.1935,-1.5264,1.3694;1.2912,.1236,2.0596;2.7713,-1.1334,-.7178;1.0818,-.6946,-2.2245;3.6282,1.3854,-.5779;3.2259,1.7712,1.1026;3.7062,-.6532,1.2472;2.8379,-2.2227,-.522;3.5684,-.8957,-1.4437; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0327416862 23 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3496,-1.3415,-.4778;-.7918,.05,-.07;-1.5179,1.1168,-.9289;-2.9831,1.0977,-.3701;-2.8687,.0312,.6981;-2.7982,-1.3591,.1111;-1.4942,.2544,1.3004;-.7324,-2.1425,-.0436;-1.3342,-1.4796,-1.5687;-1.4669,.8822,-2.0037;-1.0608,2.1059,-.7882;-3.2466,2.0774,.0574;-3.7318,.854,-1.1369;-3.5696,-1.5414,-.6502;-2.8982,-2.1338,.8858;-1.2078,-.5011,2.047;-1.341,1.2612,1.7198;.7514,.0898,-.0896;1.4358,1.4859,-.1598;1.4678,-.4908,1.1542;1.4011,-.722,-1.1807;2.9052,1.1757,.2448;1.3522,1.9326,-1.1608;.9609,2.1812,.5532;2.883,-.3304,.587;1.1983,-1.539,1.3621;1.2905,.1084,2.0609;2.7712,-1.1249,-.7286;1.0768,-.7004,-2.2198;3.6243,1.405,-.5555;3.2024,1.7661,1.1252;3.7067,-.653,1.2379;2.8525,-2.2131,-.5418;3.5647,-.8705,-1.4539; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0327625045 24 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3512,-1.3446,-.4718;-.7753,.0471,-.0705;-1.5142,1.1118,-.9321;-2.9807,1.1001,-.3715;-2.8586,.0366,.6905;-2.8022,-1.3559,.1172;-1.4964,.258,1.3016;-.7337,-2.1454,-.0379;-1.341,-1.4884,-1.562;-1.469,.867,-2.005;-1.0497,2.0999,-.8055;-3.245,2.0793,.0541;-3.7278,.8567,-1.1404;-3.5733,-1.5375,-.6448;-2.9114,-2.1241,.8973;-1.207,-.493,2.0517;-1.3349,1.2666,1.7147;.7397,.0862,-.0894;1.4316,1.4837,-.1557;1.4683,-.4977,1.1507;1.3979,-.7236,-1.1834;2.8994,1.1785,.2547;1.3497,1.9306,-1.1572;.9476,2.1766,.5536;2.8833,-.3296,.5851;1.2021,-1.548,1.3501;1.2878,.0945,2.0609;2.7753,-1.1152,-.7348;1.0406,-.7401,-2.2288;3.6216,1.4224,-.5385;3.1853,1.7608,1.1441;3.71,-.6533,1.2323;2.8649,-2.2057,-.5584;3.5629,-.8523,-1.4617; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0327859842 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= 309 309 309 309 309 MxSgAt= 34 MxSgA2= 34. 25 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3522,-1.3473,-.4679;-.7878,.0441,-.0694;-1.5111,1.1067,-.9376;-2.9742,1.1019,-.3765;-2.8644,.0418,.6977;-2.8013,-1.3527,.1187;-1.4901,.2617,1.2988;-.7427,-2.1537,-.0266;-1.3396,-1.494,-1.5571;-1.4682,.8495,-2.0076;-1.0478,2.0985,-.8218;-3.2333,2.0861,.0444;-3.7226,.8558,-1.143;-3.5736,-1.5313,-.6427;-2.9119,-2.1206,.9004;-1.2063,-.487,2.0527;-1.3304,1.2718,1.7075;.7555,.0831,-.0908;1.4275,1.4837,-.1518;1.4697,-.5043,1.1493;1.3891,-.7294,-1.1867;2.8949,1.182,.2639;1.3471,1.93,-1.1528;.941,2.1731,.5584;2.8836,-.3286,.5842;1.2052,-1.5568,1.3381;1.2845,.0802,2.0636;2.7774,-1.1073,-.7413;1.0356,-.7559,-2.2154;3.6209,1.4363,-.522;3.1701,1.7581,1.1606;3.7095,-.655,1.2305;2.8856,-2.198,-.5765;3.5608,-.8206,-1.4689; 1 open 1 0 1 -544.589776289691 -544.652886020765 -0.063109731074 -544.718136425232 -0.065250404467 -544.742061646949 -0.023925221717 -544.745417947575 -0.003356300626 -544.747949982770 -0.002532035195 -544.748863622303 -0.000913639532 -544.749433795006 -0.000570172704 -544.749836867299 -0.000403072292 -544.750154995396 -0.000318128097 -544.750337811102 -0.000182815706 -544.750420600979 -0.000082789878 -544.750474538983 -0.000053938004 -544.750522851492 -0.000048312509 -544.750541030099 -0.000018178607 -544.750545487810 -0.000004457712 -544.750547061510 -0.000001573700 -544.750548039668 -0.000000978158 -544.750548654101 -0.000000614433 -544.750583912426 -0.000035258325 -544.750584581465 -0.000000669039 -544.750584596243 -0.000000014778 -544.750584601761 -0.000000005518 -544.750584603440 -0.000000001679 -544.750584604165 -0.000000000725 -544.750584605019 -0.000000000854 -544.750584605882 -0.000000000862 -544.750584606986 -0.000000001104 -544.750584609247 -0.000000002261 -544.750584611569 -0.000000002322 -544.750584614834 -0.000000003266 -544.750584618227 -0.000000003393 -544.750584619759 -0.000000001532 -544.750584619918 -0.000000000159 -544.750584619919 -0.000000000001 -544.750584619917 0.000000000002 -544.750584620 36 0.0680 5.380407233073e+02 -3.133159937698e+03 1.112831999095e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0680 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10217 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 99 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 2.32D-01 1.74D-01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 1.65D-02 2.68D-02. 99 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 8.87D-04 8.02D-03. 99 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 1.91D-05 1.09D-03. 99 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 2.00D-07 5.46D-05. 99 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 1.98D-09 3.93D-06. 99 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 1.86D-11 4.35D-07. 44 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 1.40D-13 4.78D-08. 3 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 1.01D-15 2.87D-09. InvSVY: IOpt=1 It= 1 EMax= 9.99D-16 Solved reduced A of dimension 740 with 105 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 214.352 -12.218 156.654 -25.682 9.834 163.302 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C C C C C C C H H H H H H H H H H C C C C C H H C H H C H H H H H H 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 13 13 13 13 13 1 1 13 1 1 13 1 1 1 1 1 1 0.01998 0.00558 0.01686 -0.00833 0.02423 -0.00731 -0.00129 0.00004 -0.00027 -0.00014 0.00003 0.00087 0.00009 0.00009 0.00084 0.00021 0.00024 0.08102 -0.02483 -0.00241 -0.06778 0.01394 0.00023 0.00034 0.00799 0.00046 0.00008 0.01656 0.00224 -0.00017 0.00042 0.00008 -0.00419 -0.00155 11.22926 3.13499 9.47556 -4.68006 13.61766 -4.11040 -0.72429 0.09582 -0.59261 -0.31753 0.07036 1.93720 0.20946 0.21147 1.87139 0.46170 0.54698 45.54218 -13.95855 -1.35280 -38.09784 7.83315 0.51569 0.75087 4.49366 1.03589 0.18471 9.30925 5.00673 -0.39061 0.94684 0.17008 -9.36347 -3.46817 4.00688 1.11864 3.38112 -1.66996 4.85912 -1.46669 -0.25844 0.03419 -0.21146 -0.11330 0.02510 0.69124 0.07474 0.07546 0.66776 0.16475 0.19518 16.25058 -4.98076 -0.48271 -13.59426 2.79506 0.18401 0.26793 1.60345 0.36963 0.06591 3.32177 1.78653 -0.13938 0.33785 0.06069 -3.34112 -1.23753 3.74568 1.04572 3.16071 -1.56110 4.54236 -1.37108 -0.24160 0.03196 -0.19767 -0.10592 0.02347 0.64618 0.06987 0.07054 0.62423 0.15401 0.18245 15.19123 -4.65607 -0.45124 -12.70807 2.61286 0.17202 0.25046 1.49892 0.34554 0.06161 3.10523 1.67007 -0.13029 0.31583 0.05673 -3.12332 -1.15686 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 -0.000603 -0.064387 0.000435 -0.002210 0.056422 -0.001926 0.000395 -0.001040 -0.002280 -0.000482 0.000110 -0.000685 -0.000585 -0.001030 -0.000926 0.000599 0.000199 0.194868 0.005751 0.000106 -0.037452 0.010820 0.001350 -0.000391 0.008632 0.000456 0.000026 -0.001256 0.008656 0.000679 0.000443 0.000380 -0.000206 -0.002337 0.001169 0.031345 -0.001658 0.001413 -0.072961 0.001637 -0.004671 0.001627 0.000573 -0.000851 0.000195 0.001476 -0.000434 0.000987 0.002180 -0.000654 0.000100 -0.097413 -0.012070 0.000414 -0.091548 -0.005138 -0.001050 0.001509 -0.001420 0.001629 -0.001124 0.000999 0.003029 -0.001246 -0.000353 0.000312 0.000100 0.001264 -0.000567 0.033043 0.001224 0.000798 0.016538 0.000288 0.004277 -0.000587 0.001707 0.001332 -0.000306 -0.000791 0.001019 0.000043 -0.001255 0.000055 -0.000299 -0.097454 0.006319 -0.000521 0.129000 -0.005682 -0.000300 -0.001118 -0.007213 -0.002085 0.001098 0.000257 -0.011684 0.000566 -0.000090 -0.000693 0.000106 0.001072 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 -0.002020 -0.005808 0.002883 0.000221 -0.007894 0.000092 -0.000473 -0.001145 -0.000562 0.000813 0.000485 -0.000462 -0.000621 0.000796 0.000034 -0.000780 0.001298 0.002469 -0.006687 -0.000175 -0.189360 -0.000901 0.000867 0.000857 -0.000921 -0.000684 0.000255 -0.007130 -0.007116 -0.000722 0.000249 -0.000110 0.002053 0.000763 -0.002312 0.009356 -0.003589 0.000719 -0.109107 0.001078 -0.006582 0.001572 -0.000377 -0.000342 0.000045 0.000256 0.000779 0.000308 0.000144 0.001057 0.000458 0.006824 -0.001440 0.000081 -0.013006 0.002666 -0.000128 0.001239 -0.001404 0.000515 0.000873 -0.002673 -0.004023 -0.001263 0.000193 -0.000591 -0.001758 -0.000553 0.004558 0.000175 -0.004936 -0.000419 0.006357 0.000069 0.000874 0.000910 0.000733 0.000029 -0.000370 -0.001117 -0.001271 0.001433 0.000025 -0.000593 0.000603 -0.006506 -0.004903 -0.002569 -0.004451 -0.002009 -0.000535 -0.000342 -0.006005 -0.001297 -0.000542 -0.000553 0.009992 -0.000742 0.000366 -0.000349 0.001809 -0.000141 0.1707 -0.5847 0.7931 0.8987 0.4224 0.118 -0.404 0.6926 0.5975 -0.0044 -0.0019 0.0063 -0.594 -0.249 0.843 -0.212 -0.089 0.301 -0.198 -0.083 0.281 1 C 13 0.9937 0.0597 -0.0943 -0.0435 0.9852 0.1656 0.1028 -0.1604 0.9817 -0.0656 0.0316 0.034 -8.806 4.244 4.562 -3.142 1.515 1.628 -2.937 1.416 1.522 2 C 13 -0.0409 0.8102 0.5847 0.8471 -0.2822 0.4504 -0.5299 -0.5137 0.6748 -0.0054 -0.0024 0.0078 -0.72 -0.327 1.047 -0.257 -0.117 0.373 -0.24 -0.109 0.349 3 C 13 0.97 -0.0815 -0.2289 0.2399 0.4704 0.8492 -0.0385 0.8787 -0.4759 -0.0024 8.0E-4 0.0016 -0.322 0.103 0.219 -0.115 0.037 0.078 -0.107 0.034 0.073 4 C 13 0.6375 0.1639 0.7528 -0.0703 0.9854 -0.155 0.7673 -0.0458 -0.6397 -0.0745 -0.0734 0.1479 -9.992 -9.849 19.841 -3.565 -3.514 7.08 -3.333 -3.285 6.618 5 C 13 0.9265 -0.0148 -0.376 0.3724 -0.1065 0.9219 0.0537 0.9942 0.0932 -0.0024 7.0E-4 0.0016 -0.317 0.096 0.221 -0.113 0.034 0.079 -0.106 0.032 0.074 6 C 13 -0.3223 0.8912 -0.3191 0.7349 0.4481 0.5091 -0.5967 0.0704 0.7994 -0.0048 -0.0045 0.0093 -0.646 -0.598 1.243 -0.23 -0.213 0.444 -0.215 -0.199 0.415 7 C 13 0.7224 0.3087 -0.6187 0.64 0.0404 0.7673 -0.2619 0.9503 0.1684 -0.0029 8.0E-4 0.0021 -1.535 0.412 1.122 -0.548 0.147 0.401 -0.512 0.138 0.374 8 H 1 0.9835 0.171 0.0598 -0.123 0.8728 -0.4724 -0.133 0.4572 0.8794 -0.0024 3.0E-4 0.0021 -1.281 0.136 1.145 -0.457 0.049 0.408 -0.427 0.045 0.382 9 H 1 -0.6313 0.771 -0.0836 0.7483 0.6339 0.1956 -0.2038 -0.061 0.9771 -0.0015 1.0E-4 0.0014 -0.811 0.063 0.748 -0.289 0.022 0.267 -0.27 0.021 0.25 10 H 1 -0.4163 0.5662 0.7114 0.6816 -0.3235 0.6563 0.6018 0.7581 -0.2513 -6.0E-4 -1.0E-4 7.0E-4 -0.334 -0.041 0.375 -0.119 -0.015 0.134 -0.112 -0.014 0.125 11 H 1 -0.1261 0.3569 0.9256 0.9738 0.2226 0.0468 -0.1893 0.9072 -0.3756 -0.0013 -8.0E-4 0.002 -0.67 -0.415 1.086 -0.239 -0.148 0.387 -0.224 -0.139 0.362 12 H 1 0.4041 0.8495 0.3391 0.8478 -0.2088 -0.4874 0.3433 -0.4844 0.8047 -0.0012 -9.0E-4 0.0021 -0.66 -0.469 1.129 -0.236 -0.167 0.403 -0.22 -0.157 0.377 13 H 1 0.8421 -0.4586 0.2836 -0.4798 -0.3972 0.7823 0.2461 0.7949 0.5546 -0.0014 -9.0E-4 0.0022 -0.725 -0.466 1.192 -0.259 -0.166 0.425 -0.242 -0.156 0.398 14 H 1 -0.3521 -0.0033 0.936 0.9359 -0.0132 0.352 0.0112 0.9999 0.0078 -0.0013 -9.0E-4 0.0022 -0.698 -0.465 1.164 -0.249 -0.166 0.415 -0.233 -0.155 0.388 15 H 1 0.3115 0.9286 0.2016 -0.6023 0.0288 0.7978 0.735 -0.3699 0.5682 -0.001 -8.0E-4 0.0018 -0.557 -0.408 0.965 -0.199 -0.146 0.344 -0.186 -0.136 0.322 16 H 1 -0.6461 0.7431 -0.1742 -0.373 -0.1084 0.9215 0.6659 0.6603 0.3472 -0.0012 -6.0E-4 0.0017 -0.624 -0.297 0.921 -0.223 -0.106 0.329 -0.208 -0.099 0.307 17 H 1 -0.022 0.7022 0.7117 0.0106 0.712 -0.7021 0.9997 0.0079 0.0231 -0.1041 -0.091 0.195 -13.967 -12.206 26.173 -4.984 -4.355 9.339 -4.659 -4.071 8.73 18 C 13 0.3063 0.9242 0.2279 -0.3744 -0.1032 0.9215 0.8752 -0.3676 0.3144 -0.0155 0.0075 0.008 -2.079 1.0 1.079 -0.742 0.357 0.385 -0.694 0.334 0.36 19 C 13 0.0181 0.6411 0.7673 0.997 0.0461 -0.0621 -0.0752 0.7661 -0.6383 -0.0027 1.0E-4 0.0026 -0.358 0.012 0.345 -0.128 0.004 0.123 -0.119 0.004 0.115 20 C 13 0.6553 0.7547 0.0309 0.5681 -0.5193 0.6384 -0.4979 0.4009 0.769 -0.2561 0.121 0.1351 -34.373 16.244 18.129 -12.265 5.796 6.469 -11.465 5.418 6.047 21 C 13 -0.0831 0.6184 0.7815 0.1583 0.7824 -0.6023 0.9839 -0.0737 0.1629 -0.0076 -0.0038 0.0113 -1.014 -0.506 1.52 -0.362 -0.181 0.542 -0.338 -0.169 0.507 22 C 13 -0.2543 0.8949 0.3667 0.2531 -0.3044 0.9183 0.9334 0.3264 -0.1491 -0.0015 -2.0E-4 0.0017 -0.809 -0.084 0.893 -0.289 -0.03 0.319 -0.27 -0.028 0.298 23 H 1 -0.615 0.2112 0.7598 0.6892 -0.3242 0.648 0.3832 0.9221 0.0538 -0.0022 4.0E-4 0.0018 -1.183 0.198 0.985 -0.422 0.071 0.351 -0.394 0.066 0.328 24 H 1 0.0847 0.53 0.8437 0.0051 0.8465 -0.5323 0.9964 -0.0494 -0.069 -0.0111 0.0024 0.0088 -1.493 0.315 1.178 -0.533 0.113 0.42 -0.498 0.105 0.393 25 C 13 -0.1003 0.2816 0.9543 0.9155 0.4018 -0.0223 -0.3897 0.8713 -0.2981 -0.0025 1.0E-4 0.0024 -1.346 0.077 1.269 -0.48 0.027 0.453 -0.449 0.026 0.423 26 H 1 -0.3453 0.8854 0.311 0.8197 0.446 -0.3595 0.4571 -0.1308 0.8798 -0.0014 -2.0E-4 0.0016 -0.755 -0.116 0.871 -0.269 -0.041 0.311 -0.252 -0.039 0.291 27 H 1 0.7454 0.6048 0.2803 -0.0869 -0.3288 0.9404 -0.6609 0.7254 0.1925 -0.008 7.0E-4 0.0073 -1.08 0.094 0.986 -0.385 0.033 0.352 -0.36 0.031 0.329 28 C 13 0.0167 -0.4462 0.8948 0.6943 0.6492 0.3108 0.7195 -0.616 -0.3206 -0.0167 2.0E-4 0.0165 -8.933 0.108 8.825 -3.187 0.038 3.149 -2.98 0.036 2.944 29 H 1 0.416 0.8 0.4323 -0.5506 0.5999 -0.5805 0.7237 -0.0035 -0.6901 -0.002 1.0E-4 0.0019 -1.079 0.072 1.007 -0.385 0.026 0.359 -0.36 0.024 0.336 30 H 1 -0.0976 0.8352 -0.5412 -0.5297 0.4168 0.7387 0.8426 0.3587 0.4017 -6.0E-4 -0.0 6.0E-4 -0.33 -0.012 0.342 -0.118 -0.004 0.122 -0.11 -0.004 0.114 31 H 1 0.3856 0.258 0.8859 -0.2528 0.9529 -0.1675 0.8874 0.1593 -0.4326 -0.0011 4.0E-4 6.0E-4 -0.561 0.215 0.346 -0.2 0.077 0.124 -0.187 0.072 0.115 32 H 1 0.6053 -0.5787 0.5466 -0.6128 0.0994 0.7839 0.508 0.8094 0.2945 -0.0038 0.0017 0.002 -2.004 0.912 1.092 -0.715 0.326 0.39 -0.668 0.304 0.364 33 H 1 -1.99097346e-01 2.52903940e-01 6.22330931e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 1 1 6 1 1 6 1 1 1 1 1 1 -0.000000902 0.000001054 0.000000156 -0.000000217 0.000000581 0.000000204 0.000000086 0.000000364 0.000001492 0.000000477 0.000001259 0.000002309 0.000000300 -0.000000059 0.000001155 -0.000000256 0.000000968 0.000000941 0.000000831 0.000000152 0.000001277 -0.000000417 0.000000032 -0.000000633 -0.000001143 0.000001163 -0.000000110 -0.000000748 0.000001488 0.000001417 0.000000119 0.000000710 0.000001722 0.000000520 0.000001005 0.000002882 -0.000000480 0.000001478 0.000002236 -0.000000800 0.000001291 0.000000965 -0.000000087 0.000000335 0.000000325 0.000000903 -0.000000728 0.000000429 0.000001187 -0.000000903 0.000001249 -0.000000214 -0.000000062 -0.000000060 0.000000734 -0.000000745 -0.000000146 0.000000581 -0.000000509 -0.000001446 -0.000000385 -0.000000226 -0.000000823 -0.000000017 -0.000000587 -0.000000110 -0.000000118 0.000000299 0.000000229 0.000000778 -0.000000399 0.000000811 0.000000417 -0.000001467 -0.000001793 0.000000221 -0.000001244 -0.000001292 0.000000992 -0.000001336 -0.000000402 -0.000001025 -0.000000089 -0.000001987 -0.000001151 0.000000839 -0.000001187 0.000000269 -0.000000650 -0.000001371 0.000000948 -0.000001630 -0.000001082 0.000000310 -0.000001545 -0.000002315 -0.000000805 -0.000000596 -0.000002566 -0.000000909 -0.000000240 -0.000002478 0.000002882 0.000001044 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 0 1 -544.566294637956 -544.636514132429 -0.070219494473 -544.712382612130 -0.075868479701 -544.739923861401 -0.027541249271 -544.743809906430 -0.003886045030 -544.746744474908 -0.002934568477 -544.747890652414 -0.001146177506 -544.748659387607 -0.000768735194 -544.749393500182 -0.000734112574 -544.749894812055 -0.000501311873 -544.750193280721 -0.000298468666 -544.750332720603 -0.000139439883 -544.750479193346 -0.000146472743 -544.750589221370 -0.000110028023 -544.750618964232 -0.000029742862 -544.750622411480 -0.000003447248 -544.750622992210 -0.000000580730 -544.750656069041 -0.000033076831 -544.750656753131 -0.000000684089 -544.750656765268 -0.000000012137 -544.750656770714 -0.000000005446 -544.750656772184 -0.000000001470 -544.750656772782 -0.000000000598 -544.750656773374 -0.000000000592 -544.750656774040 -0.000000000666 -544.750656775076 -0.000000001036 -544.750656777894 -0.000000002818 -544.750656779757 -0.000000001863 -544.750656780438 -0.000000000681 -544.750656780571 -0.000000000134 -544.750656780587 -0.000000000016 -544.750656780590 -0.000000000002 -544.750656781 32 0.0000 5.381165590195e+02 -3.133691516413e+03 1.113048222869e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -544.567082624636 -544.637222672875 -0.070140048239 -544.714133619416 -0.076910946541 -544.740818802582 -0.026685183166 -544.744605547194 -0.003786744612 -544.747403256984 -0.002797709789 -544.748450644927 -0.001047387944 -544.749151956920 -0.000701311993 -544.749845505247 -0.000693548327 -544.750288806747 -0.000443301500 -544.750548932718 -0.000260125971 -544.750685578229 -0.000136645511 -544.750834619812 -0.000149041583 -544.750942289172 -0.000107669360 -544.750976058511 -0.000033769339 -544.750982565580 -0.000006507069 -544.750984036895 -0.000001471315 -544.750985265884 -0.000001228990 -544.751009428625 -0.000024162741 -544.751010130100 -0.000000701474 -544.751010142225 -0.000000012125 -544.751010151035 -0.000000008810 -544.751010152494 -0.000000001459 -544.751010152911 -0.000000000417 -544.751010153202 -0.000000000291 -544.751010153450 -0.000000000248 -544.751010153779 -0.000000000329 -544.751010154667 -0.000000000888 -544.751010156079 -0.000000001411 -544.751010157250 -0.000000001171 -544.751010157472 -0.000000000222 -544.751010157532 -0.000000000060 -544.751010157529 0.000000000003 -544.751010157528 0.000000000002 -544.751010158 34 -0.0000 5.380633654177e+02 -3.130682787914e+03 1.111572536678e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -544.559479610660 -544.632396517853 -0.072916907193 -544.714310778446 -0.081914260593 -544.740922751991 -0.026611973545 -544.744738138574 -0.003815386583 -544.747507423045 -0.002769284471 -544.748569655638 -0.001062232593 -544.749309872310 -0.000740216673 -544.750118130210 -0.000808257899 -544.750568323937 -0.000450193727 -544.750839403479 -0.000271079542 -544.750994099286 -0.000154695807 -544.751152735165 -0.000158635879 -544.751225147764 -0.000072412600 -544.751238523456 -0.000013375692 -544.751239598034 -0.000001074577 -544.751269156997 -0.000029558963 -544.751269836613 -0.000000679616 -544.751269850973 -0.000000014360 -544.751269853796 -0.000000002823 -544.751269855586 -0.000000001790 -544.751269856860 -0.000000001274 -544.751269858553 -0.000000001693 -544.751269861615 -0.000000003062 -544.751269868040 -0.000000006426 -544.751269873656 -0.000000005616 -544.751269874702 -0.000000001045 -544.751269874801 -0.000000000099 -544.751269874797 0.000000000004 -544.751269875 29 0.0000 5.381109080155e+02 -3.128981779187e+03 1.110700344798e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -544.558891403653 -544.632254370352 -0.073362966699 -544.714630035774 -0.082375665422 -544.741408945090 -0.026778909316 -544.745219033938 -0.003810088848 -544.747938122633 -0.002719088695 -544.748979748270 -0.001041625637 -544.749680034934 -0.000700286664 -544.750440434514 -0.000760399581 -544.750871143626 -0.000430709111 -544.751123696397 -0.000252552771 -544.751270546961 -0.000146850564 -544.751429970761 -0.000159423800 -544.751515223520 -0.000085252759 -544.751538343085 -0.000023119565 -544.751540974871 -0.000002631786 -544.751541090570 -0.000000115699 -544.751571079691 -0.000029989122 -544.751571769090 -0.000000689399 -544.751571783771 -0.000000014681 -544.751571786816 -0.000000003044 -544.751571788287 -0.000000001472 -544.751571788961 -0.000000000674 -544.751571789703 -0.000000000742 -544.751571790551 -0.000000000848 -544.751571792415 -0.000000001864 -544.751571797084 -0.000000004669 -544.751571799203 -0.000000002118 -544.751571799589 -0.000000000387 -544.751571799653 -0.000000000063 -544.751571799661 -0.000000000009 -544.751571799666 -0.000000000005 -544.751571800 32 -0.0000 5.380674800808e+02 -3.125533551499e+03 1.109001712530e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -544.549438813375 -544.626524868814 -0.077086055439 -544.715922252729 -0.089397383915 -544.741613641732 -0.025691389003 -544.745342458981 -0.003728817249 -544.747953288675 -0.002610829693 -544.748989803379 -0.001036514704 -544.749730714149 -0.000740910770 -544.750618543417 -0.000887829268 -544.751063003746 -0.000444460329 -544.751337581463 -0.000274577717 -544.751509445706 -0.000171864243 -544.751635470485 -0.000126024778 -544.751673326276 -0.000037855791 -544.751677960084 -0.000004633808 -544.751678314353 -0.000000354269 -544.751707847266 -0.000029532913 -544.751708490649 -0.000000643383 -544.751708502708 -0.000000012059 -544.751708504317 -0.000000001609 -544.751708504819 -0.000000000501 -544.751708504954 -0.000000000136 -544.751708505030 -0.000000000076 -544.751708505141 -0.000000000111 -544.751708505299 -0.000000000158 -544.751708505629 -0.000000000329 -544.751708505895 -0.000000000266 -544.751708506000 -0.000000000104 -544.751708506028 -0.000000000029 -544.751708506032 -0.000000000003 -544.751708506029 0.000000000003 -544.751708506 31 -0.0000 5.381162720210e+02 -3.124094336165e+03 1.108249131900e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -544.553975009022 -544.629546420530 -0.075571411508 -544.715868152749 -0.086321732218 -544.742102239219 -0.026234086470 -544.745859747112 -0.003757507893 -544.748451752990 -0.002592005879 -544.749447391561 -0.000995638571 -544.750114409896 -0.000667018335 -544.750887445536 -0.000773035640 -544.751305392043 -0.000417946507 -544.751550988740 -0.000245596697 -544.751711513895 -0.000160525155 -544.751863535823 -0.000152021928 -544.751932092461 -0.000068556638 -544.751951535979 -0.000019443518 -544.751954661086 -0.000003125107 -544.751955163368 -0.000000502282 -544.751989623409 -0.000034460041 -544.751990240788 -0.000000617379 -544.751990252624 -0.000000011836 -544.751990254540 -0.000000001916 -544.751990255505 -0.000000000966 -544.751990255965 -0.000000000460 -544.751990256526 -0.000000000561 -544.751990257413 -0.000000000887 -544.751990259126 -0.000000001713 -544.751990262891 -0.000000003765 -544.751990263863 -0.000000000972 -544.751990264052 -0.000000000190 -544.751990264102 -0.000000000049 -544.751990264116 -0.000000000014 -544.751990264110 0.000000000006 -544.751990264 32 -0.0000 5.380612538763e+02 -3.120945880771e+03 1.106710653403e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -544.551158223336 -544.628090554990 -0.076932331654 -544.717569480545 -0.089478925555 -544.742560582580 -0.024991102035 -544.746156345031 -0.003595762451 -544.748640799249 -0.002484454218 -544.749615525374 -0.000974726125 -544.750310620479 -0.000695095105 -544.751162588713 -0.000851968234 -544.751588422150 -0.000425833437 -544.751847732303 -0.000259310153 -544.752014302164 -0.000166569861 -544.752159682143 -0.000145379979 -544.752205707323 -0.000046025180 -544.752214505644 -0.000008798321 -544.752215402996 -0.000000897352 -544.752244509511 -0.000029106514 -544.752245146078 -0.000000636567 -544.752245157928 -0.000000011850 -544.752245160098 -0.000000002170 -544.752245161095 -0.000000000997 -544.752245161596 -0.000000000500 -544.752245162262 -0.000000000667 -544.752245163423 -0.000000001161 -544.752245165529 -0.000000002105 -544.752245168826 -0.000000003297 -544.752245169523 -0.000000000697 -544.752245169612 -0.000000000088 -544.752245169607 0.000000000005 -544.752245170 29 0.0000 5.380924278109e+02 -3.118808563296e+03 1.105626759419e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -544.544695142230 -544.624284730774 -0.079589588545 -544.717548542950 -0.093263812176 -544.742807683680 -0.025259140730 -544.746467090816 -0.003659407136 -544.748924890044 -0.002457799229 -544.749905194312 -0.000980304267 -544.750574047644 -0.000668853332 -544.751416215886 -0.000842168242 -544.751843976519 -0.000427760633 -544.752102406572 -0.000258430052 -544.752272547838 -0.000170141267 -544.752424114120 -0.000151566282 -544.752466391138 -0.000042277018 -544.752475814996 -0.000009423858 -544.752476451846 -0.000000636850 -544.752500357679 -0.000023905833 -544.752500992834 -0.000000635155 -544.752501005195 -0.000000012361 -544.752501007187 -0.000000001991 -544.752501008034 -0.000000000848 -544.752501008484 -0.000000000449 -544.752501008900 -0.000000000416 -544.752501009612 -0.000000000713 -544.752501011019 -0.000000001407 -544.752501012854 -0.000000001835 -544.752501013380 -0.000000000525 -544.752501013436 -0.000000000057 -544.752501013430 0.000000000006 -544.752501013432 -0.000000000001 -544.752501013 30 0.0000 5.380746167006e+02 -3.115806886519e+03 1.104134111300e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -544.545382346820 -544.625086653818 -0.079704306997 -544.718950764338 -0.093864110520 -544.743314353968 -0.024363589630 -544.746830048345 -0.003515694378 -544.749187709349 -0.002357661004 -544.750134627393 -0.000946918044 -544.750802032390 -0.000667404996 -544.751655654373 -0.000853621984 -544.752085073054 -0.000429418681 -544.752349751610 -0.000264678555 -544.752527832438 -0.000178080828 -544.752662707273 -0.000134874835 -544.752702331872 -0.000039624600 -544.752708744708 -0.000006412835 -544.752709323211 -0.000000578504 -544.752729608976 -0.000020285764 -544.752730256640 -0.000000647664 -544.752730267936 -0.000000011297 -544.752730270678 -0.000000002742 -544.752730271677 -0.000000000998 -544.752730272175 -0.000000000499 -544.752730272940 -0.000000000765 -544.752730274275 -0.000000001335 -544.752730276811 -0.000000002537 -544.752730279769 -0.000000002957 -544.752730280261 -0.000000000492 -544.752730280297 -0.000000000036 -544.752730280304 -0.000000000007 -544.752730280 29 0.0000 5.380813084263e+02 -3.113094728183e+03 1.102774610630e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -544.540448781594 -544.622269824888 -0.081821043294 -544.719235104537 -0.096965279649 -544.743638491977 -0.024403387441 -544.747110375054 -0.003471883077 -544.749425975980 -0.002315600926 -544.750366438629 -0.000940462649 -544.751010350234 -0.000643911605 -544.751856814250 -0.000846464015 -544.752293877635 -0.000437063385 -544.752558032629 -0.000264154995 -544.752740600261 -0.000182567632 -544.752877534303 -0.000136934042 -544.752911500580 -0.000033966277 -544.752918713600 -0.000007213020 -544.752919298212 -0.000000584612 -544.752935930774 -0.000016632563 -544.752936584989 -0.000000654215 -544.752936595395 -0.000000010406 -544.752936599059 -0.000000003664 -544.752936599947 -0.000000000889 -544.752936600427 -0.000000000480 -544.752936601010 -0.000000000583 -544.752936601844 -0.000000000834 -544.752936603481 -0.000000001636 -544.752936605867 -0.000000002387 -544.752936606489 -0.000000000622 -544.752936606571 -0.000000000081 -544.752936606584 -0.000000000013 -544.752936607 29 0.0000 5.380721540404e+02 -3.110128211812e+03 1.101297114881e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -544.540358779581 -544.622567705705 -0.082208926124 -544.720372014810 -0.097804309106 -544.744067606969 -0.023695592158 -544.747396787533 -0.003329180565 -544.749622109314 -0.002225321781 -544.750539454490 -0.000917345176 -544.751186809880 -0.000647355390 -544.752063793729 -0.000876983848 -544.752497265509 -0.000433471780 -544.752755431862 -0.000258166353 -544.752943311577 -0.000187879715 -544.753075913186 -0.000132601608 -544.753103231196 -0.000027318010 -544.753108245027 -0.000005013831 -544.753108496114 -0.000000251087 -544.753117820686 -0.000009324572 -544.753118474471 -0.000000653785 -544.753118485710 -0.000000011238 -544.753118488512 -0.000000002802 -544.753118489093 -0.000000000582 -544.753118489288 -0.000000000194 -544.753118489504 -0.000000000217 -544.753118489768 -0.000000000263 -544.753118490111 -0.000000000343 -544.753118491027 -0.000000000917 -544.753118491535 -0.000000000507 -544.753118491731 -0.000000000196 -544.753118491741 -0.000000000010 -544.753118491751 -0.000000000010 -544.753118492 30 0.0000 5.380752720346e+02 -3.107399908352e+03 1.099931072781e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -544.536162051639 -544.620227082411 -0.084065030773 -544.720662390077 -0.100435307666 -544.744319996869 -0.023657606792 -544.747659110986 -0.003339114117 -544.749843610794 -0.002184499808 -544.750747328896 -0.000903718103 -544.751368100184 -0.000620771287 -544.752229559442 -0.000861459259 -544.752646576983 -0.000417017540 -544.752902072810 -0.000255495827 -544.753084354683 -0.000182281874 -544.753234275919 -0.000149921236 -544.753261715390 -0.000027439471 -544.753268803991 -0.000007088600 -544.753269094294 -0.000000290304 -544.753273974271 -0.000004879976 -544.753274603959 -0.000000629689 -544.753274614689 -0.000000010730 -544.753274617644 -0.000000002955 -544.753274618236 -0.000000000592 -544.753274618438 -0.000000000202 -544.753274618695 -0.000000000257 -544.753274618959 -0.000000000264 -544.753274619346 -0.000000000387 -544.753274620215 -0.000000000868 -544.753274620762 -0.000000000547 -544.753274620994 -0.000000000232 -544.753274621006 -0.000000000013 -544.753274621016 -0.000000000009 -544.753274621035 -0.000000000019 -544.753274621 31 -0.0000 5.380664227294e+02 -3.104562867138e+03 1.098518344843e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -544.536033118333 -544.620487056345 -0.084453938012 -544.721681031167 -0.101193974822 -544.744597274684 -0.022916243516 -544.747860009604 -0.003262734920 -544.749977274444 -0.002117264841 -544.750873759870 -0.000896485426 -544.751511603547 -0.000637843677 -544.752388291674 -0.000876688127 -544.752813958264 -0.000425666590 -544.753068760900 -0.000254802636 -544.753256299799 -0.000187538898 -544.753380323855 -0.000124024056 -544.753403188102 -0.000022864247 -544.753407724946 -0.000004536844 -544.753407974038 -0.000000249092 -544.753405694966 0.000002279072 -544.753406306636 -0.000000611670 -544.753406315117 -0.000000008481 -544.753406321794 -0.000000006678 -544.753406322614 -0.000000000820 -544.753406322929 -0.000000000314 -544.753406323213 -0.000000000284 -544.753406323501 -0.000000000288 -544.753406324030 -0.000000000528 -544.753406325272 -0.000000001243 -544.753406325969 -0.000000000697 -544.753406326193 -0.000000000224 -544.753406326203 -0.000000000009 -544.753406326197 0.000000000006 -544.753406326 30 0.0000 5.380709255136e+02 -3.101964957031e+03 1.097216144931e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -544.531848120066 -544.618150518944 -0.086302398877 -544.721890200218 -0.103739681274 -544.744852527104 -0.022962326886 -544.748115117581 -0.003262590478 -544.750195393974 -0.002080276393 -544.751070815317 -0.000875421342 -544.751668796556 -0.000597981239 -544.752501868972 -0.000833072416 -544.752919907966 -0.000418038994 -544.753167777964 -0.000247869997 -544.753357143734 -0.000189365770 -544.753489855635 -0.000132711901 -544.753515210709 -0.000025355074 -544.753523029548 -0.000007818839 -544.753523710712 -0.000000681163 -544.753515142653 0.000008568059 -544.753515775060 -0.000000632407 -544.753515782653 -0.000000007594 -544.753515796804 -0.000000014150 -544.753515798393 -0.000000001590 -544.753515799209 -0.000000000816 -544.753515800105 -0.000000000896 -544.753515801174 -0.000000001069 -544.753515803443 -0.000000002269 -544.753515808393 -0.000000004950 -544.753515809735 -0.000000001342 -544.753515809918 -0.000000000184 -544.753515809920 -0.000000000002 -544.753515809918 0.000000000002 -544.753515810 30 0.0000 5.380600989160e+02 -3.099289121933e+03 1.095885108983e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -544.532130257806 -544.618651275835 -0.086521018029 -544.722874674957 -0.104223399122 -544.745063184395 -0.022188509438 -544.748222387697 -0.003159203303 -544.750238248044 -0.002015860347 -544.751116265895 -0.000878017851 -544.751745490008 -0.000629224113 -544.752626906985 -0.000881416977 -544.753044628443 -0.000417721458 -544.753294832658 -0.000250204215 -544.753478802518 -0.000183969860 -544.753593210971 -0.000114408452 -544.753614072727 -0.000020861756 -544.753618270049 -0.000004197322 -544.753618656029 -0.000000385981 -544.753610617325 0.000008038704 -544.753611306600 -0.000000689275 -544.753611315095 -0.000000008494 -544.753611323368 -0.000000008273 -544.753611324583 -0.000000001215 -544.753611325153 -0.000000000570 -544.753611325812 -0.000000000659 -544.753611326794 -0.000000000982 -544.753611328562 -0.000000001768 -544.753611331989 -0.000000003427 -544.753611332677 -0.000000000688 -544.753611332776 -0.000000000099 -544.753611332779 -0.000000000003 -544.753611332775 0.000000000004 -544.753611333 30 0.0000 5.380691309016e+02 -3.096906453373e+03 1.094687096637e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -544.527527994440 -544.616061949661 -0.088533955221 -544.723016345004 -0.106954395342 -544.745328441631 -0.022312096628 -544.748485338297 -0.003156896666 -544.750459708454 -0.001974370156 -544.751305645608 -0.000845937155 -544.751881648602 -0.000576002994 -544.752704543801 -0.000822895199 -544.753106848768 -0.000402304966 -544.753346375891 -0.000239527123 -544.753530959071 -0.000184583180 -544.753666838301 -0.000135879229 -544.753691668657 -0.000024830356 -544.753699489477 -0.000007820820 -544.753700183728 -0.000000694251 -544.753687594659 0.000012589068 -544.753688262073 -0.000000667413 -544.753688272968 -0.000000010895 -544.753688279423 -0.000000006455 -544.753688281433 -0.000000002010 -544.753688282706 -0.000000001273 -544.753688284612 -0.000000001906 -544.753688289464 -0.000000004852 -544.753688297679 -0.000000008215 -544.753688302795 -0.000000005116 -544.753688303215 -0.000000000420 -544.753688303255 -0.000000000040 -544.753688303269 -0.000000000014 -544.753688303 29 0.0000 5.380548971858e+02 -3.094410133533e+03 1.093447796315e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -544.528580020617 -544.616997436037 -0.088417415420 -544.723886249921 -0.106888813884 -544.745467817135 -0.021581567214 -544.748510093561 -0.003042276426 -544.750434146061 -0.001924052500 -544.751294963121 -0.000860817060 -544.751913991072 -0.000619027951 -544.752788336900 -0.000874345828 -544.753207396903 -0.000419060004 -544.753449831713 -0.000242434809 -544.753636622785 -0.000186791072 -544.753742620330 -0.000105997545 -544.753760980411 -0.000018360081 -544.753764932861 -0.000003952449 -544.753765255750 -0.000000322889 -544.753756807658 0.000008448092 -544.753757488675 -0.000000681017 -544.753757500079 -0.000000011404 -544.753757503806 -0.000000003727 -544.753757504877 -0.000000001071 -544.753757505362 -0.000000000485 -544.753757505933 -0.000000000571 -544.753757506990 -0.000000001057 -544.753757509137 -0.000000002147 -544.753757511606 -0.000000002470 -544.753757512028 -0.000000000422 -544.753757512072 -0.000000000044 -544.753757512080 -0.000000000008 -544.753757512075 0.000000000005 -544.753757512 30 0.0000 5.380678479875e+02 -3.092249025741e+03 1.092357974358e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -544.523673797048 -544.614235526607 -0.090561729559 -544.724064028104 -0.109828501497 -544.745749591577 -0.021685563473 -544.748774839528 -0.003025247951 -544.750653327896 -0.001878488368 -544.751474777151 -0.000821449255 -544.752032458724 -0.000557681574 -544.752837231332 -0.000804772607 -544.753239408009 -0.000402176677 -544.753471820663 -0.000232412654 -544.753664055937 -0.000192235274 -544.753789168024 -0.000125112087 -544.753812224139 -0.000023056115 -544.753820203754 -0.000007979615 -544.753821006314 -0.000000802560 -544.753808459597 0.000012546717 -544.753809119723 -0.000000660126 -544.753809130553 -0.000000010831 -544.753809138184 -0.000000007631 -544.753809140364 -0.000000002180 -544.753809141776 -0.000000001412 -544.753809143830 -0.000000002054 -544.753809149043 -0.000000005213 -544.753809157623 -0.000000008580 -544.753809164145 -0.000000006522 -544.753809164525 -0.000000000380 -544.753809164557 -0.000000000032 -544.753809164564 -0.000000000007 -544.753809165 29 0.0000 5.380509442801e+02 -3.089938709409e+03 1.091213139629e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -544.524756054090 -544.615148083942 -0.090392029853 -544.724737478322 -0.109589394380 -544.745820705527 -0.021083227205 -544.748749368194 -0.002928662667 -544.750587648462 -0.001838280268 -544.751426401854 -0.000838753392 -544.752028289040 -0.000601887186 -544.752893004176 -0.000864715135 -544.753307344694 -0.000414340519 -544.753546904816 -0.000239560121 -544.753734937975 -0.000188033159 -544.753840227278 -0.000105289303 -544.753857930776 -0.000017703498 -544.753861836163 -0.000003905387 -544.753862097691 -0.000000261528 -544.753855183453 0.000006914238 -544.753855858874 -0.000000675421 -544.753855870654 -0.000000011781 -544.753855873616 -0.000000002961 -544.753855874667 -0.000000001052 -544.753855875165 -0.000000000497 -544.753855875810 -0.000000000645 -544.753855876882 -0.000000001073 -544.753855878869 -0.000000001986 -544.753855881908 -0.000000003039 -544.753855882443 -0.000000000535 -544.753855882510 -0.000000000067 -544.753855882530 -0.000000000020 -544.753855882526 0.000000000005 -544.753855883 30 0.0000 5.380652801713e+02 -3.087962580735e+03 1.090214851931e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -544.520451879231 -544.612766264254 -0.092314385022 -544.724993032385 -0.112226768131 -544.746072551120 -0.021079518735 -544.748981561643 -0.002909010523 -544.750772122002 -0.001790560359 -544.751571710956 -0.000799588954 -544.752119930438 -0.000548219482 -544.752923988729 -0.000804058291 -544.753322018596 -0.000398029867 -544.753552654261 -0.000230635665 -544.753740529418 -0.000187875157 -544.753866173571 -0.000125644153 -544.753888950743 -0.000022777172 -544.753896075381 -0.000007124639 -544.753896713521 -0.000000638140 -544.753886087393 0.000010626128 -544.753886790590 -0.000000703197 -544.753886805373 -0.000000014782 -544.753886809254 -0.000000003881 -544.753886811251 -0.000000001997 -544.753886812372 -0.000000001121 -544.753886814093 -0.000000001721 -544.753886817403 -0.000000003310 -544.753886823452 -0.000000006049 -544.753886831127 -0.000000007675 -544.753886831868 -0.000000000741 -544.753886831926 -0.000000000058 -544.753886831931 -0.000000000004 -544.753886832 29 0.0000 5.380490573167e+02 -3.085882729829e+03 1.089184585500e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -544.520920891376 -544.613270017630 -0.092349126253 -544.725489035849 -0.112219018219 -544.746097833014 -0.020608797165 -544.748943176913 -0.002845343899 -544.750704274877 -0.001761097964 -544.751520109835 -0.000815834959 -544.752106122133 -0.000586012298 -544.752953888203 -0.000847766070 -544.753361538396 -0.000407650193 -544.753600098991 -0.000238560595 -544.753789017900 -0.000188918908 -544.753897418847 -0.000108400947 -544.753917250780 -0.000019831933 -544.753921579448 -0.000004328668 -544.753910643147 0.000010936301 -544.753911319007 -0.000000675859 -544.753911332553 -0.000000013546 -544.753911337664 -0.000000005111 -544.753911339302 -0.000000001638 -544.753911340243 -0.000000000941 -544.753911341558 -0.000000001315 -544.753911343601 -0.000000002043 -544.753911347406 -0.000000003805 -544.753911352394 -0.000000004988 -544.753911353688 -0.000000001294 -544.753911353834 -0.000000000146 -544.753911353842 -0.000000000008 -544.753911353843 -0.000000000000 -544.753911354 29 0.0000 5.380615115580e+02 -3.084139977107e+03 1.088303956143e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -544.517933328727 -544.611655789814 -0.093722461087 -544.725739064401 -0.114083274587 -544.746297536709 -0.020558472308 -544.749121702509 -0.002824165800 -544.750842770874 -0.001721068365 -544.751626563731 -0.000783792857 -544.752170430536 -0.000543866804 -544.752967055807 -0.000796625271 -544.753362162448 -0.000395106641 -544.753593179016 -0.000231016569 -544.753785027393 -0.000191848377 -544.753907190652 -0.000122163259 -544.753931186421 -0.000023995769 -544.753937943644 -0.000006757223 -544.753938671685 -0.000000728041 -544.753922836840 0.000015834845 -544.753923478467 -0.000000641627 -544.753923490241 -0.000000011773 -544.753923493919 -0.000000003679 -544.753923495530 -0.000000001611 -544.753923496509 -0.000000000979 -544.753923497994 -0.000000001485 -544.753923501721 -0.000000003727 -544.753923508098 -0.000000006377 -544.753923512596 -0.000000004498 -544.753923512950 -0.000000000354 -544.753923512973 -0.000000000023 -544.753923512980 -0.000000000007 -544.753923513 29 0.0000 5.380467220680e+02 -3.082618826403e+03 1.087551946633e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -544.517674811781 -544.611669239892 -0.093994428111 -544.726072597414 -0.114403357522 -544.746297052705 -0.020224455290 -544.749078641972 -0.002781589268 -544.750780592145 -0.001701950173 -544.751577928686 -0.000797336541 -544.752148740037 -0.000570811351 -544.752980648512 -0.000831908475 -544.753389572775 -0.000408924263 -544.753626231103 -0.000236658328 -544.753816599344 -0.000190368241 -544.753925918592 -0.000109319248 -544.753944963622 -0.000019045030 -544.753949475649 -0.000004512027 -544.753949945554 -0.000000469905 -544.753931450083 0.000018495471 -544.753932077730 -0.000000627648 -544.753932088127 -0.000000010397 -544.753932091397 -0.000000003269 -544.753932092382 -0.000000000985 -544.753932092874 -0.000000000492 -544.753932093470 -0.000000000597 -544.753932094701 -0.000000001230 -544.753932097031 -0.000000002331 -544.753932099632 -0.000000002601 -544.753932100046 -0.000000000414 -544.753932100088 -0.000000000042 -544.753932100096 -0.000000000008 -544.753932100092 0.000000000005 -544.753932100 30 0.0000 5.380590287497e+02 -3.081490455918e+03 1.086978341935e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -544.516552290702 -544.611094014593 -0.094541723891 -544.726211541927 -0.115117527333 -544.746416689386 -0.020205147459 -544.749185262036 -0.002768572651 -544.750863479304 -0.001678217268 -544.751639569585 -0.000776090281 -544.752183111204 -0.000543541619 -544.752982302673 -0.000799191469 -544.753380579585 -0.000398276912 -544.753610921339 -0.000230341754 -544.753801782681 -0.000190861342 -544.753921665695 -0.000119883013 -544.753943805053 -0.000022139358 -544.753950242124 -0.000006437071 -544.753951055175 -0.000000813051 -544.753930514754 0.000020540421 -544.753931144086 -0.000000629332 -544.753931154829 -0.000000010742 -544.753931158843 -0.000000004014 -544.753931160324 -0.000000001481 -544.753931161210 -0.000000000886 -544.753931162471 -0.000000001262 -544.753931165871 -0.000000003400 -544.753931171991 -0.000000006120 -544.753931175845 -0.000000003854 -544.753931176125 -0.000000000280 -544.753931176147 -0.000000000022 -544.753931176147 -0.000000000001 -544.753931176 29 0.0000 5.380464103218e+02 -3.080902125861e+03 1.086691339918e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -544.516081100950 -544.610793576142 -0.094712475192 -544.726164936864 -0.115371360722 -544.746367934981 -0.020202998117 -544.749141849088 -0.002773914107 -544.750828489974 -0.001686640886 -544.751614482865 -0.000785992891 -544.752169893721 -0.000555410856 -544.752985805189 -0.000815911468 -544.753390800132 -0.000404994943 -544.753624823621 -0.000234023489 -544.753815643601 -0.000190819980 -544.753929807328 -0.000114163727 -544.753950139405 -0.000020332076 -544.753955352516 -0.000005213112 -544.753955908420 -0.000000555904 -544.753935182282 0.000020726138 -544.753935812939 -0.000000630657 -544.753935823508 -0.000000010569 -544.753935826709 -0.000000003201 -544.753935827878 -0.000000001170 -544.753935828488 -0.000000000609 -544.753935829298 -0.000000000810 -544.753935831240 -0.000000001942 -544.753935834828 -0.000000003588 -544.753935837754 -0.000000002927 -544.753935838092 -0.000000000338 -544.753935838124 -0.000000000032 -544.753935838123 0.000000000001 -544.753935838 29 0.0000 5.380588578803e+02 -3.081234242557e+03 1.086849771886e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -544.610922541666 -544.668686958327 -0.057764416660 -544.727488037882 -0.058801079556 -544.746192784252 -0.018704746370 -544.748840301025 -0.002647516773 -544.750656001967 -0.001815700942 -544.751272129659 -0.000616127692 -544.751585377281 -0.000313247623 -544.751730846388 -0.000145469107 -544.751821995659 -0.000091149271 -544.751867717651 -0.000045721991 -544.751885152565 -0.000017434914 -544.751889563800 -0.000004411236 -544.751891354915 -0.000001791114 -544.751912541223 -0.000021186308 -544.751913299523 -0.000000758300 -544.751913360461 -0.000000060939 -544.751913385701 -0.000000025239 -544.751913417916 -0.000000032215 -544.751913439393 -0.000000021477 -544.751913460269 -0.000000020875 -544.751913468317 -0.000000008049 -544.751913472684 -0.000000004367 -544.751913474536 -0.000000001852 -544.751913475210 -0.000000000674 -544.751913475322 -0.000000000112 -544.751913475339 -0.000000000017 -544.751913475335 0.000000000004 -544.751913475 28 0.3992 5.380025334821e+02 -3.132709607237e+03 1.112648357548e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.3992 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.628637960649 -544.683221707862 -0.054583747213 -544.739484526237 -0.056262818375 -544.753355258914 -0.013870732677 -544.755271613677 -0.001916354762 -544.756364931872 -0.001093318196 -544.756704717638 -0.000339785766 -544.756845811304 -0.000141093665 -544.756891959151 -0.000046147847 -544.756905951158 -0.000013992007 -544.756910125622 -0.000004174464 -544.756912007495 -0.000001881873 -544.756920895770 -0.000008888275 -544.756921549250 -0.000000653481 -544.756921584508 -0.000000035257 -544.756921598663 -0.000000014156 -544.756921610929 -0.000000012266 -544.756921617505 -0.000000006576 -544.756921622795 -0.000000005289 -544.756921623721 -0.000000000927 -544.756921623915 -0.000000000194 -544.756921623949 -0.000000000035 -544.756921623969 -0.000000000019 -544.756921623967 0.000000000001 -544.756921624 24 0.6619 5.379567739489e+02 -3.132182071236e+03 1.112428668208e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.6619 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.644255508545 -544.697176099912 -0.052920591367 -544.752897637742 -0.055721537831 -544.763539674343 -0.010642036601 -544.764859235826 -0.001319561482 -544.765495637183 -0.000636401358 -544.765651398917 -0.000155761733 -544.765710560010 -0.000059161093 -544.765730155304 -0.000019595294 -544.765734181148 -0.000004025844 -544.765750366349 -0.000016185201 -544.765751117876 -0.000000751526 -544.765751190330 -0.000000072454 -544.765751216846 -0.000000026516 -544.765751243553 -0.000000026707 -544.765751253600 -0.000000010047 -544.765751256061 -0.000000002462 -544.765751256323 -0.000000000261 -544.765751256369 -0.000000000046 -544.765751256368 0.000000000000 -544.765751256 20 0.8221 5.378986196853e+02 -3.131619308444e+03 1.112193736088e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.8221 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.658493475029 -544.710737756762 -0.052244281733 -544.766827804971 -0.056090048208 -544.775764656421 -0.008936851451 -544.776678692060 -0.000914035639 -544.777107041015 -0.000428348954 -544.777182648964 -0.000075607949 -544.777207986026 -0.000025337063 -544.777216612322 -0.000008626296 -544.777218682639 -0.000002070316 -544.777236992431 -0.000018309792 -544.777237672676 -0.000000680245 -544.777237705829 -0.000000033153 -544.777237715894 -0.000000010065 -544.777237722517 -0.000000006623 -544.777237724737 -0.000000002220 -544.777237725741 -0.000000001003 -544.777237725876 -0.000000000136 -544.777237725917 -0.000000000040 -544.777237725915 0.000000000002 -544.777237726 20 0.9047 5.378344282031e+02 -3.131158237289e+03 1.112008089676e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9047 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.672152550314 -544.724178313467 -0.052025763152 -544.780626522817 -0.056448209350 -544.788809021118 -0.008182498301 -544.789527981428 -0.000718960310 -544.789855116789 -0.000327135361 -544.789898047400 -0.000042930611 -544.789909824187 -0.000011776787 -544.789913233987 -0.000003409800 -544.789929232106 -0.000015998119 -544.789929926646 -0.000000694540 -544.789929977973 -0.000000051327 -544.789930010705 -0.000000032732 -544.789930028451 -0.000000017746 -544.789930033799 -0.000000005349 -544.789930035378 -0.000000001578 -544.789930035482 -0.000000000104 -544.789930035494 -0.000000000012 -544.789930035508 -0.000000000014 -544.789930036 19 0.9459 5.377706373639e+02 -3.130875992352e+03 1.111907279966e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9459 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.686018558674 -544.737791863744 -0.051773305070 -544.794220171547 -0.056428307802 -544.801709362286 -0.007489190739 -544.802315422581 -0.000606060295 -544.802567007069 -0.000251584488 -544.802593672448 -0.000026665379 -544.802599952924 -0.000006280475 -544.802601613975 -0.000001661051 -544.802602388126 -0.000000774151 -544.802602459772 -0.000000071646 -544.802602486116 -0.000000026344 -544.802602508569 -0.000000022453 -544.802602512159 -0.000000003590 -544.802602512818 -0.000000000659 -544.802602512901 -0.000000000083 -544.802602512921 -0.000000000020 -544.802602512923 -0.000000000002 -544.802602513 18 0.9678 5.377108347958e+02 -3.130826514342e+03 1.111917132377e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9678 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.700662979662 -544.751744851851 -0.051081872190 -544.806456866101 -0.054712014250 -544.813734089849 -0.007277223748 -544.814239889784 -0.000505799935 -544.814424656631 -0.000184766847 -544.814441423292 -0.000016766661 -544.814445061527 -0.000003638235 -544.814413883051 0.000031178476 -544.814414579631 -0.000000696579 -544.814414609780 -0.000000030149 -544.814414618956 -0.000000009177 -544.814414623703 -0.000000004746 -544.814414624705 -0.000000001002 -544.814414624976 -0.000000000271 -544.814414625016 -0.000000000040 -544.814414625026 -0.000000000010 -544.814414625030 -0.000000000004 -544.814414625 18 0.9803 5.376578407903e+02 -3.131077404144e+03 1.112070615040e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9803 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.716284404142 -544.765924646156 -0.049640242014 -544.816997795670 -0.051073149514 -544.824384328865 -0.007386533195 -544.824779063286 -0.000394734421 -544.824911067253 -0.000132003967 -544.824921812126 -0.000010744873 -544.824882797775 0.000039014351 -544.824883584664 -0.000000786889 -544.824883719938 -0.000000135274 -544.824883810795 -0.000000090857 -544.824883819636 -0.000000008841 -544.824883822409 -0.000000002773 -544.824883822649 -0.000000000240 -544.824883822688 -0.000000000040 -544.824883822692 -0.000000000003 -544.824883822704 -0.000000000013 -544.824883823 17 0.9880 5.376143261233e+02 -3.131701452543e+03 1.112403199749e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9880 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.732281567143 -544.779682548168 -0.047400981025 -544.826173303416 -0.046490755248 -544.833374728635 -0.007201425218 -544.833660985679 -0.000286257044 -544.833755485832 -0.000094500153 -544.833762923429 -0.000007437597 -544.833721226329 0.000041697099 -544.833721924084 -0.000000697755 -544.833722011052 -0.000000086968 -544.833722083519 -0.000000072467 -544.833722088092 -0.000000004573 -544.833722089535 -0.000000001442 -544.833722089688 -0.000000000153 -544.833722089702 -0.000000000014 -544.833722089703 -0.000000000002 -544.833722090 16 0.9929 5.375831638471e+02 -3.132795990335e+03 1.112962269821e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9929 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.746150241056 -544.791215186009 -0.045064944953 -544.833432535401 -0.042217349392 -544.840541495584 -0.007108960183 -544.840755063408 -0.000213567823 -544.840827695955 -0.000072632547 -544.840833928171 -0.000006232216 -544.840794409596 0.000039518575 -544.840795071673 -0.000000662077 -544.840795119836 -0.000000048163 -544.840795172313 -0.000000052478 -544.840795174919 -0.000000002606 -544.840795175838 -0.000000000919 -544.840795175943 -0.000000000106 -544.840795175958 -0.000000000015 -544.840795176 15 0.9960 5.375689532585e+02 -3.134521834285e+03 1.113825902846e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9960 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.753820052186 -544.797961153172 -0.044141100987 -544.838779062966 -0.040817909794 -544.845907825491 -0.007128762525 -544.846109723510 -0.000201898019 -544.846180415729 -0.000070692219 -544.846187162967 -0.000006747239 -544.846152508577 0.000034654391 -544.846153154017 -0.000000645440 -544.846153189496 -0.000000035479 -544.846153224629 -0.000000035133 -544.846153226561 -0.000000001932 -544.846153227238 -0.000000000677 -544.846153227344 -0.000000000106 -544.846153227340 0.000000000003 -544.846153227 15 0.9979 5.375775673255e+02 -3.137092017617e+03 1.115097689654e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9979 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.754222712788 -544.799430628713 -0.045207915925 -544.842621529138 -0.043190900425 -544.849794953527 -0.007173424389 -544.850047733302 -0.000252779775 -544.850133011839 -0.000085278537 -544.850141197254 -0.000008185415 -544.850106982316 0.000034214938 -544.850107646418 -0.000000664102 -544.850107685699 -0.000000039281 -544.850107716775 -0.000000031076 -544.850107718975 -0.000000002201 -544.850107719630 -0.000000000655 -544.850107719728 -0.000000000098 -544.850107719735 -0.000000000008 -544.850107720 15 0.9990 5.376128505365e+02 -3.140630285182e+03 1.116838214549e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9990 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.752101103598 -544.798878742082 -0.046777638485 -544.845559924795 -0.046681182712 -544.852764355668 -0.007204430873 -544.853092081118 -0.000327725450 -544.853190871266 -0.000098790148 -544.853200451148 -0.000009579882 -544.853168391312 0.000032059836 -544.853169085014 -0.000000693703 -544.853169132646 -0.000000047632 -544.853169165893 -0.000000033247 -544.853169168795 -0.000000002902 -544.853169169566 -0.000000000770 -544.853169169674 -0.000000000108 -544.853169169695 -0.000000000021 -544.853169170 15 0.9994 5.376675718492e+02 -3.144831703730e+03 1.118900405572e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9994 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.751246312841 -544.798986814413 -0.047740501572 -544.848058633598 -0.049071819185 -544.855242809448 -0.007184175850 -544.855632598279 -0.000389788831 -544.855735173034 -0.000102574756 -544.855745583908 -0.000010410873 -544.855719631130 0.000025952778 -544.855720368364 -0.000000737234 -544.855720422546 -0.000000054183 -544.855720458886 -0.000000036339 -544.855720462413 -0.000000003528 -544.855720463367 -0.000000000953 -544.855720463472 -0.000000000105 -544.855720463490 -0.000000000019 -544.855720463 15 0.9995 5.377256494628e+02 -3.149131736959e+03 1.121011775878e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9995 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.751608094200 -544.799824301083 -0.048216206883 -544.850239154674 -0.050414853592 -544.857386467582 -0.007147312908 -544.857816248793 -0.000429781211 -544.857916460659 -0.000100211866 -544.857927282422 -0.000010821763 -544.857911399607 0.000015882815 -544.857912167882 -0.000000768276 -544.857912226327 -0.000000058445 -544.857912265390 -0.000000039063 -544.857912269426 -0.000000004036 -544.857912270512 -0.000000001086 -544.857912270621 -0.000000000109 -544.857912270642 -0.000000000021 -544.857912271 15 0.9994 5.377795417262e+02 -3.153264238578e+03 1.123043549605e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9994 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.752860265059 -544.801204453441 -0.048344188381 -544.852173010391 -0.050968556950 -544.859238962266 -0.007065951875 -544.859688085237 -0.000449122971 -544.859782670440 -0.000094585204 -544.859793562210 -0.000010891770 -544.859790809782 0.000002752429 -544.859791599188 -0.000000789407 -544.859791659793 -0.000000060605 -544.859791701084 -0.000000041290 -544.859791705460 -0.000000004377 -544.859791706635 -0.000000001175 -544.859791706755 -0.000000000119 -544.859791706760 -0.000000000005 -544.859791707 15 0.9992 5.378304511467e+02 -3.157229212135e+03 1.124994419482e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9992 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.754146551630 -544.802535274020 -0.048388722390 -544.853922752949 -0.051387478929 -544.860800583269 -0.006877830320 -544.861262070382 -0.000461487113 -544.861350098673 -0.000088028291 -544.861360852899 -0.000010754226 -544.861372457918 -0.000011605020 -544.861373200682 -0.000000742763 -544.861373263574 -0.000000062892 -544.861373305563 -0.000000041989 -544.861373310155 -0.000000004592 -544.861373311417 -0.000000001262 -544.861373311525 -0.000000000108 -544.861373311536 -0.000000000011 -544.861373312 15 0.9990 5.378780732158e+02 -3.161050549326e+03 1.126876302286e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9990 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.756267462906 -544.804380214121 -0.048112751215 -544.855401871625 -0.051021657504 -544.862095806410 -0.006693934785 -544.862548190007 -0.000452383597 -544.862628696198 -0.000080506191 -544.862638985892 -0.000010289694 -544.862664171861 -0.000025185969 -544.862664894992 -0.000000723131 -544.862664958202 -0.000000063210 -544.862665000687 -0.000000042485 -544.862665005306 -0.000000004619 -544.862665006587 -0.000000001281 -544.862665006691 -0.000000000103 -544.862665006693 -0.000000000003 -544.862665007 15 0.9988 5.379268893043e+02 -3.164793851767e+03 1.128718619803e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9988 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.755708959529 -544.804259250817 -0.048550291288 -544.856376873375 -0.052117622557 -544.863036955540 -0.006660082165 -544.863525083514 -0.000488127974 -544.863602022308 -0.000076938794 -544.863612179778 -0.000010157470 -544.863650999231 -0.000038819453 -544.863651708806 -0.000000709575 -544.863651773470 -0.000000064664 -544.863651817709 -0.000000044239 -544.863651822586 -0.000000004876 -544.863651823883 -0.000000001298 -544.863651823992 -0.000000000109 -544.863651823989 0.000000000003 -544.863651824 15 0.9986 5.379659283814e+02 -3.168261865369e+03 1.130430258277e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9986 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.762489290935 -544.809150557369 -0.046661266435 -544.857556787998 -0.048406230629 -544.863744157880 -0.006187369882 -544.864122195135 -0.000378037255 -544.864187460172 -0.000065265037 -544.864196182619 -0.000008722447 -544.864235208899 -0.000039026280 -544.864235915192 -0.000000706293 -544.864235972904 -0.000000057711 -544.864236016347 -0.000000043444 -544.864236020597 -0.000000004250 -544.864236021775 -0.000000001177 -544.864236021870 -0.000000000095 -544.864236021878 -0.000000000008 -544.864236022 15 0.9983 5.380246681902e+02 -3.171707279243e+03 1.132116299925e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9983 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.751401977088 -544.801316750531 -0.049914773444 -544.856628514289 -0.055311763758 -544.863466803678 -0.006838289389 -544.864064859189 -0.000598055511 -544.864145140651 -0.000080281462 -544.864155765593 -0.000010624942 -544.864195267431 -0.000039501838 -544.864196014538 -0.000000747108 -544.864196083268 -0.000000068730 -544.864196129752 -0.000000046484 -544.864196135284 -0.000000005532 -544.864196136599 -0.000000001315 -544.864196136692 -0.000000000093 -544.864196136694 -0.000000000002 -544.864196137 15 0.9986 5.380182046722e+02 -3.173485606269e+03 1.133011300948e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9986 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.760829595608 -544.808196082964 -0.047366487355 -544.858265587199 -0.050069504236 -544.864473084997 -0.006207497798 -544.864902529581 -0.000429444584 -544.864968282115 -0.000065752533 -544.864976954061 -0.000008671947 -544.865018653049 -0.000041698987 -544.865019383293 -0.000000730245 -544.865019440261 -0.000000056968 -544.865019484307 -0.000000044046 -544.865019488826 -0.000000004519 -544.865019489951 -0.000000001125 -544.865019490036 -0.000000000085 -544.865019490048 -0.000000000012 -544.865019490 15 0.9985 5.380510585501e+02 -3.175035888853e+03 1.133767279310e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9985 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.759659934004 -544.807566285604 -0.047906351600 -544.858336379838 -0.050770094235 -544.864656876922 -0.006320497083 -544.865099329894 -0.000442452972 -544.865165794450 -0.000066464556 -544.865174506963 -0.000008712513 -544.865207592075 -0.000033085112 -544.865208315040 -0.000000722965 -544.865208369197 -0.000000054157 -544.865208410527 -0.000000041330 -544.865208414897 -0.000000004371 -544.865208415943 -0.000000001046 -544.865208416029 -0.000000000086 -544.865208416025 0.000000000005 -544.865208416 15 0.9986 5.380868640110e+02 -3.176474493541e+03 1.134465845600e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9986 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.757480610328 -544.805766972253 -0.048286361925 -544.858213868913 -0.052446896661 -544.864504737303 -0.006290868390 -544.865016282989 -0.000511545686 -544.865089556049 -0.000073273060 -544.865099005429 -0.000009449381 -544.865131240134 -0.000032234705 -544.865131990194 -0.000000750060 -544.865132051181 -0.000000060987 -544.865132095813 -0.000000044632 -544.865132101043 -0.000000005230 -544.865132102258 -0.000000001215 -544.865132102358 -0.000000000100 -544.865132102369 -0.000000000012 -544.865132102 15 0.9993 5.380749790338e+02 -3.177124334040e+03 1.134795917585e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9993 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.759121975630 -544.807197085703 -0.048075110073 -544.858481168883 -0.051284083180 -544.864811619465 -0.006330450582 -544.865271414723 -0.000459795259 -544.865338841747 -0.000067427023 -544.865347560360 -0.000008718613 -544.865372304665 -0.000024744305 -544.865373021531 -0.000000716866 -544.865373077409 -0.000000055878 -544.865373118844 -0.000000041434 -544.865373123603 -0.000000004760 -544.865373124708 -0.000000001105 -544.865373124804 -0.000000000096 -544.865373124797 0.000000000008 -544.865373125 15 0.9992 5.380816760584e+02 -3.177124645780e+03 1.134796509567e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9992 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 0.000 150.542 -1.577 148.412 0.014 1.287 147.811 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C C C C C C C H H H H H H H H H H C C C C C H H C H H C H H H H H H 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 13 13 13 13 13 1 1 13 1 1 13 1 1 1 1 1 1 0.04794 0.04639 0.05273 -0.00560 0.40293 -0.00786 -0.00571 0.00004 -0.00065 -0.00033 0.00038 0.00600 0.00030 0.00037 0.00568 0.00145 0.00169 0.03967 -0.07808 -0.01431 -0.20860 0.00337 -0.00000 -0.00498 -0.00191 0.00019 -0.00049 0.04150 0.01245 -0.00005 0.00014 0.00003 -0.02328 -0.01294 26.94429 26.07641 29.63832 -3.14547 226.48539 -4.41716 -3.20827 0.08606 -1.44416 -0.73870 0.85711 13.40276 0.66860 0.83391 12.68950 3.23975 3.76641 22.30022 -43.88907 -8.04366 -117.25385 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0.0025 0.0149 -9.261 1.324 7.937 -3.305 0.472 2.832 -3.089 0.442 2.648 8 H 1 0.9492 0.2237 0.2212 -0.0986 0.8792 -0.4662 -0.2988 0.4207 0.8566 -0.0155 4.0E-4 0.0151 -8.263 0.205 8.059 -2.949 0.073 2.876 -2.756 0.068 2.688 9 H 1 0.7817 -0.5715 0.2495 0.513 0.8168 0.2639 -0.3546 -0.0783 0.9317 -0.0111 -0.0015 0.0126 -5.912 -0.807 6.719 -2.11 -0.288 2.398 -1.972 -0.269 2.241 10 H 1 0.7973 -0.5807 0.1643 0.0658 0.3543 0.9328 0.5999 0.733 -0.3207 -0.0092 -0.0021 0.0113 -4.897 -1.139 6.037 -1.748 -0.407 2.154 -1.634 -0.38 2.014 11 H 1 -0.0178 0.3802 0.9248 0.9982 0.0605 -0.0057 -0.0581 0.9229 -0.3805 -0.0106 -0.0101 0.0207 -5.656 -5.376 11.032 -2.018 -1.918 3.937 -1.887 -1.793 3.68 12 H 1 0.1931 0.9308 0.3104 0.9413 -0.0865 -0.3262 0.2768 -0.3552 0.8929 -0.0097 -0.0085 0.0182 -5.163 -4.521 9.684 -1.842 -1.613 3.456 -1.722 -1.508 3.23 13 H 1 0.8418 -0.4802 0.2465 -0.4954 -0.5063 0.7059 0.2142 0.7163 0.6641 -0.0103 -0.0085 0.0188 -5.482 -4.528 10.009 -1.956 -1.616 3.572 -1.828 -1.51 3.339 14 H 1 0.8083 0.0577 -0.5859 0.5829 0.0621 0.8102 -0.0832 0.9964 -0.0166 -0.0115 -0.01 0.0215 -6.152 -5.337 11.49 -2.195 -1.904 4.1 -2.052 -1.78 3.832 15 H 1 -0.5995 -0.175 0.781 0.085 0.9564 0.2795 0.7959 -0.2339 0.5585 -0.0116 -0.0084 0.0201 -6.203 -4.5 10.703 -2.213 -1.606 3.819 -2.069 -1.501 3.57 16 H 1 -0.6568 0.6574 0.3694 -0.0663 -0.5384 0.8401 0.7511 0.5273 0.3972 -0.0119 -0.0076 0.0195 -6.356 -4.07 10.427 -2.268 -1.452 3.72 -2.12 -1.358 3.478 17 H 1 -0.122 0.9811 0.15 -0.1637 -0.169 0.9719 0.9789 0.094 0.1813 -0.0189 8.0E-4 0.0181 -2.542 0.11 2.432 -0.907 0.039 0.868 -0.848 0.037 0.811 18 C 13 0.3191 0.9109 0.2618 0.065 -0.2966 0.9528 0.9455 -0.287 -0.1538 -0.0688 0.0323 0.0365 -9.233 4.334 4.899 -3.294 1.547 1.748 -3.08 1.446 1.634 19 C 13 0.4483 0.0676 0.8913 0.8305 -0.4002 -0.3874 0.3305 0.9139 -0.2356 -0.0276 0.0127 0.0148 -3.697 1.707 1.99 -1.319 0.609 0.71 -1.233 0.569 0.664 20 C 13 0.4189 0.8699 -0.2604 0.4865 0.0272 0.8733 0.7667 -0.4925 -0.4118 -1.0685 0.5316 0.5369 -143.384 71.336 72.048 -51.163 25.454 25.709 -47.828 23.795 24.033 21 C 13 0.4561 0.6543 0.6032 -0.6974 -0.1581 0.699 -0.5527 0.7395 -0.3842 -0.0104 0.0048 0.0056 -1.393 0.642 0.752 -0.497 0.229 0.268 -0.465 0.214 0.251 22 C 13 -0.0493 0.98 -0.193 -0.1068 0.187 0.9765 0.9931 0.0688 0.0955 -0.0153 0.0032 0.0121 -8.141 1.688 6.453 -2.905 0.602 2.303 -2.716 0.563 2.153 23 H 1 -0.3377 0.7332 0.5903 -0.0386 -0.6373 0.7696 0.9405 0.2371 0.2435 -0.011 0.004 0.007 -5.89 2.153 3.737 -2.102 0.768 1.334 -1.965 0.718 1.247 24 H 1 0.3418 0.3907 0.8547 -0.639 0.7635 -0.0934 0.6891 0.5142 -0.5106 -0.0177 0.0053 0.0124 -2.375 0.711 1.665 -0.848 0.254 0.594 -0.792 0.237 0.555 25 C 13 -0.0618 -0.2581 0.9641 0.1176 0.9574 0.2638 0.9911 -0.1297 0.0288 -0.0144 0.0039 0.0104 -7.664 2.102 5.563 -2.735 0.75 1.985 -2.557 0.701 1.856 26 H 1 -0.1377 0.3037 0.9428 0.0254 0.9526 -0.3032 0.9902 0.0177 0.1389 -0.0084 0.0018 0.0066 -4.483 0.983 3.5 -1.6 0.351 1.249 -1.495 0.328 1.167 27 H 1 0.8246 0.5516 0.1255 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