Gaussian 16 23-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 29 29 (5D, 7F) def2SVP 132.1177 0 1 AuxInfo=1/0/N:1;2;3;4;13;14;15;16;17;20;23;5;6;7;8;9;10;11;12;18;19;21;22;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4926,.0062,.5339;-3.3809,.0406,.9381;-3.5276,.1016,-.569;-2.091,-.3509,-.837;-1.2588,-.7502,1.2834;-1.3641,1.0553,.8134;-3.6998,.8944,1.5479;-3.6304,-.9211,1.4032;-4.3234,-.5209,-1.0082;-3.6861,1.1365,-.9098;-2.0207,-1.4395,-.9841;-1.584,.1307,-1.6875;.4299,-.0129,.0778;.8592,1.2541,-.6739;1.3069,.0545,1.3339;.9402,-1.1584,-.6429;2.4092,1.192,-.4404;.5945,1.2316,-1.7409;.4169,2.1644,-.2322;2.6109,-.0059,.5314;1.1675,-.8027,2.0108;1.1739,.9873,1.9043;2.3859,-1.3401,-.224;.6036,-1.3955,-1.6568;2.9655,1.0531,-1.3802;2.7775,2.1204,.0213;3.5514,.0431,1.1002;2.5715,-2.2022,.4455;3.0453,-1.4684,-1.0981; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9594540.1.houk_pod_smp.q/Gau-12048.inp" -scrdir="/work/9594540.1.houk_pod_smp.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 C-TS-cyclobutane-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 12 12 12 12 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 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 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 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Maximum points per path 25 Step size 0.100 bohr Integration scheme LQA Initial Hessian CalcFC Hessian evaluation All updating Hessian updating method Bofill 0.10000e-02 0.10000e-05 F 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. -10.29240 -10.29196 -10.28782 -10.28742 -10.28687 -10.28549 -0.97513 -0.90921 -0.83040 -0.80822 -0.78226 -0.75236 -0.72234 -0.68431 -0.63562 -0.63179 -0.59907 -0.56657 -0.55909 -0.55699 -0.53759 -0.52261 -0.48857 -0.48051 -0.46256 -0.44996 -0.44879 -0.44250 -0.42222 -0.41420 -0.41111 -0.40681 -0.40294 -0.39539 -0.38179 -0.32952 -0.25669 0.02070 0.12634 0.14514 0.15391 0.15798 0.17511 0.17901 0.19063 0.19297 0.20392 0.21276 0.21905 0.22263 0.23233 0.24163 0.24786 0.25593 0.25971 0.26448 0.27384 0.28801 0.29237 0.30053 0.30529 0.31483 0.32463 0.34341 0.36307 0.39245 0.39640 0.41878 0.47437 0.48917 0.50717 0.51134 0.52835 0.53563 0.54283 0.57872 0.58611 0.59672 0.61844 0.63213 0.63721 0.66599 0.66874 0.68279 0.69674 0.70208 0.70581 0.71805 0.72247 0.72839 0.73577 0.73920 0.74704 0.75237 0.75404 0.75925 0.76299 0.77062 0.77364 0.77930 0.78313 0.78551 0.79452 0.79649 0.80574 0.80730 0.81252 0.82581 0.83404 0.84014 0.85274 0.86781 0.86935 0.88510 0.92493 0.94821 0.98656 1.00653 1.01895 1.03663 1.04471 1.08820 1.12981 1.13822 1.19626 1.22680 1.26085 1.27935 1.31019 1.32447 1.35581 1.36832 1.39841 1.41364 1.43759 1.46898 1.47591 1.49191 1.51663 1.59569 1.61011 1.62619 1.63814 1.68100 1.69835 1.71961 1.72592 1.75322 1.76376 1.78064 1.79598 1.80589 1.82117 1.83071 1.84020 1.85986 1.86343 1.86836 1.87273 1.88074 1.89486 1.90562 1.91118 1.92818 1.93396 1.94186 1.94729 1.95737 1.96433 1.97010 1.97515 1.98110 2.00554 2.01595 2.01926 2.02860 2.03478 2.06880 2.08955 2.09296 2.11462 2.13574 2.14145 2.15227 2.16215 2.17606 2.18474 2.20592 2.22020 2.23586 2.24005 2.28374 2.30608 2.32873 2.33852 2.35532 2.37400 2.38420 2.42928 2.43983 2.45097 2.47276 2.48448 2.50080 2.50517 2.53587 2.57048 2.61413 2.62402 2.64615 2.67539 2.68017 2.69051 2.71935 2.76677 2.77944 2.79025 2.80425 2.81780 2.88194 2.91022 2.92300 2.93054 2.94228 2.96335 2.98057 2.99256 3.00333 3.02249 3.04685 3.05580 3.07294 3.12209 3.12656 3.14571 3.15290 3.19377 3.20038 3.23214 -10.30768 -10.30215 -10.29814 -10.29545 -10.29468 -10.29405 -10.29360 -10.29237 -10.28727 -10.28516 -10.27728 -0.97461 -0.91496 -0.82675 -0.80871 -0.77802 -0.75601 -0.73042 -0.67778 -0.63922 -0.63249 -0.59235 -0.56812 -0.56645 -0.55874 -0.53223 -0.52715 -0.49017 -0.47870 -0.46596 -0.45431 -0.44579 -0.44009 -0.42219 -0.41163 -0.41088 -0.40695 -0.40187 -0.39609 -0.38252 -0.35185 -0.23187 0.03151 0.12554 0.14382 0.15278 0.15785 0.17509 0.17988 0.18875 0.19325 0.20146 0.20828 0.21464 0.22338 0.22907 0.24080 0.24709 0.25677 0.25844 0.26366 0.27246 0.28716 0.29081 0.29871 0.30400 0.31357 0.32579 0.34125 0.36561 0.38990 0.39501 0.42143 0.47443 0.49061 0.50755 0.51279 0.52891 0.53225 0.54370 0.58026 0.58437 0.59774 0.61947 0.63342 0.64060 0.66314 0.66802 0.68406 0.69738 0.70317 0.70862 0.71780 0.72250 0.72832 0.73517 0.73841 0.74520 0.75153 0.75284 0.76085 0.76584 0.77180 0.77269 0.77826 0.78123 0.78479 0.79165 0.79628 0.80625 0.80703 0.81171 0.82500 0.83377 0.83989 0.85368 0.86886 0.87138 0.88393 0.92451 0.94303 0.98345 1.00372 1.01817 1.03251 1.04871 1.08626 1.13171 1.13781 1.19414 1.22753 1.25858 1.28106 1.30957 1.31887 1.35225 1.36703 1.39778 1.41487 1.43605 1.46740 1.47423 1.49650 1.52085 1.59549 1.60874 1.62426 1.63918 1.68071 1.69864 1.71904 1.72471 1.74956 1.76159 1.78249 1.79548 1.80464 1.82038 1.83091 1.83947 1.85813 1.86389 1.87013 1.87263 1.88032 1.89404 1.90647 1.91117 1.92494 1.93538 1.94098 1.94444 1.95655 1.96364 1.97057 1.97872 1.98194 2.00529 2.02018 2.02448 2.02725 2.03502 2.06979 2.08994 2.09148 2.11529 2.13294 2.13888 2.15132 2.16030 2.17695 2.18659 2.20901 2.22487 2.23814 2.24125 2.28013 2.30725 2.32861 2.33989 2.35902 2.37748 2.38815 2.43070 2.43968 2.45013 2.46779 2.48338 2.49929 2.50646 2.53306 2.56500 2.61226 2.62608 2.64544 2.67680 2.67897 2.68949 2.72166 2.76963 2.77758 2.79228 2.80246 2.81215 2.88415 2.90715 2.92217 2.92488 2.94059 2.96229 2.97879 2.99166 3.00467 3.01976 3.04306 3.05496 3.07427 3.12095 3.12707 3.14447 3.15220 3.19367 3.20600 3.23020 0.2663 0.3665 -0.0725 0.4588 -71.1808 -70.0390 -69.7456 0.1690 0.2491 0.0842 -0.8590 0.2828 0.5762 0.1690 0.2491 0.0842 9.8448 3.5555 -2.6378 -3.1645 -1.9093 -2.1248 2.1165 -1.0658 2.9212 0.3399 -2282.5047 -406.7786 -379.3539 4.0477 10.7646 1.6740 1.2059 -2.6918 -0.7640 -428.6582 -436.0356 -126.1746 3.2423 2.1063 -1.4627 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;13;14;15;16;17;20;23;5;6;7;8;9;10;11;12;18;19;21;22;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1162,.0469,.3953;-3.9452,-.0345,.9414;-3.504,.1604,-.4706;-2.06,-.3185,-.751;-1.3259,-.6267,1.244;-1.3607,1.0615,.757;-3.9978,.8037,1.6444;-4.1306,-1.0379,1.3373;-4.1914,-.3643,-1.1583;-3.5686,1.2322,-.7228;-2.0473,-1.4115,-.8965;-1.7137,.1241,-1.6981;.3692,.0108,.0917;.904,1.2334,-.7168;1.2998,.077,1.3245;.9221,-1.2086,-.5947;2.4311,1.2069,-.4365;.6615,1.1605,-1.7874;.4405,2.159,-.3366;2.6023,.0069,.519;1.1564,-.776,2.0063;1.1841,1.014,1.8932;2.3889,-1.2918,-.2863;.4254,-1.7391,-1.4133;3.0322,1.0915,-1.3511;2.7601,2.1371,.0507;3.5367,.027,1.0965;2.6353,-2.181,.328;3.0279,-1.3501,-1.1856; 0.000000 2.882402 0.000000 2.542478 1.492036 0.000000 1.529088 2.549266 1.546991 0.000000 1.103643 2.702396 2.881531 2.147957 0.000000 1.104605 2.813359 2.629198 2.160433 1.757394 0.000000 3.230562 1.095298 2.265092 3.279041 3.056976 2.794260 0.000000 3.339272 1.094479 2.257612 3.027504 2.836180 3.523709 1.871783 0.000000 3.469832 2.139617 1.104908 2.170505 3.748472 3.703283 3.042501 2.585630 0.000000 2.944370 2.125051 1.102994 2.163660 3.514724 2.663391 2.443610 3.116592 1.768156 0.000000 2.159273 2.979209 2.184958 1.102674 2.391245 3.053068 3.894529 3.077231 2.400478 3.055064 0.000000 2.178395 3.460056 2.171080 1.101353 3.061099 2.651651 4.105058 4.050384 2.582473 2.370653 1.764050 0.000000 1.516540 4.397535 3.916669 2.592183 2.146545 2.130601 4.702143 4.785330 4.743681 4.202572 2.973014 2.748599 0.000000 2.593348 5.279361 4.543359 3.345799 3.503843 2.707483 5.457722 5.892760 5.358205 4.472566 3.967040 3.007587 1.560244 0.000000 2.588700 5.260176 5.128909 3.968881 2.719559 2.893060 5.356745 5.543656 6.042559 5.406222 4.283851 4.268454 1.546029 2.379257 0.000000 2.590610 5.237305 4.634694 3.116048 2.962007 3.491749 5.767906 5.412208 5.213357 5.112804 2.991643 3.152964 1.504589 2.445084 2.340682 0.000000 3.823721 6.640576 6.026767 4.753482 4.505718 3.977885 6.769271 7.158308 6.844526 6.006579 5.208048 4.465814 2.441558 1.552873 2.378620 2.852506 0.000000 3.027282 5.485982 4.481690 3.266181 4.041459 3.251662 5.797682 6.128675 5.125550 4.362575 3.840078 2.592951 2.222257 1.100178 3.356444 2.665170 2.226838 0.000000 2.723931 5.067457 4.423932 3.544251 3.657665 2.375882 5.045714 5.823806 5.338196 4.132871 4.387528 3.261090 2.191653 1.102750 2.798693 3.411619 2.208831 1.774968 0.000000 3.720736 6.561239 6.187832 4.843043 4.044491 4.107833 6.742562 6.862412 7.007509 6.412712 5.062986 4.853515 2.273570 2.432179 1.533071 2.353830 1.543448 3.227517 3.168095 0.000000 2.904695 5.264099 5.360144 4.261090 2.601051 3.357561 5.402996 5.335612 6.227648 5.814335 4.369651 4.771831 2.214561 3.393562 1.101298 2.647117 3.394672 4.288019 3.823071 2.217088 0.000000 2.910381 5.321210 5.319232 4.392157 3.068123 2.787341 5.192098 5.724079 6.333045 5.429464 4.909897 4.699654 2.217178 2.634132 1.102170 3.346380 2.649477 3.720439 2.614628 2.216757 1.793739 0.000000 3.813492 6.573407 6.072031 4.577773 4.072432 4.548281 6.993506 6.723462 6.702366 6.484854 4.479613 4.563918 2.432884 2.960893 2.377956 1.501161 2.503596 3.354273 3.963188 1.542935 2.653539 3.393927 0.000000 2.972787 5.249054 4.465118 2.938378 3.371362 3.967925 5.948122 5.367919 4.823937 5.025719 2.547318 2.851052 2.308759 3.090305 3.399766 1.094660 3.695452 2.933200 4.044093 3.394254 3.627049 4.369005 2.307716 0.000000 4.620654 7.430217 6.660678 5.317777 5.355396 4.872689 7.646999 7.941518 7.371398 6.632151 5.680948 4.855911 3.215792 2.225302 3.345077 3.211698 1.100540 2.411562 2.980895 2.204154 4.275280 3.734582 2.688426 3.848631 0.000000 4.417390 7.104270 6.589234 5.468601 5.075248 4.317053 7.070122 7.695297 7.486124 6.439672 6.049834 5.208176 3.199893 2.202480 2.828317 3.871470 1.100342 2.955763 2.351836 2.186769 3.857748 2.672113 3.465357 4.755966 1.769813 0.000000 4.705497 7.483811 7.214236 5.903841 4.908610 5.017026 7.594225 7.744655 8.059856 7.432887 6.101020 5.948608 3.323095 3.416817 2.249084 3.350042 2.228140 4.227146 4.023178 1.098694 2.671758 2.672794 2.229077 4.370167 2.716296 2.479810 0.000000 4.363709 6.948894 6.618984 5.165143 4.352769 5.163977 7.391857 6.935619 7.218980 7.158395 4.900858 5.322806 3.161485 3.968265 2.806296 2.175280 3.479136 4.420031 4.908625 2.196504 2.641587 3.842411 1.108512 2.847947 3.699493 4.328828 2.505697 0.000000 4.650182 7.408029 6.742284 5.209547 5.038059 5.371197 7.874493 7.596450 7.286347 7.099022 5.083788 4.991826 3.248389 3.377162 3.365046 2.191629 2.730544 3.502189 4.441745 2.219939 3.744321 4.297386 1.104660 2.641215 2.447239 3.709554 2.713511 1.770686 0.000000 2.5958400 0.5766219 0.5666204 Grimme-D2 -0.0231391002 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= 255 255 255 255 255 MxSgAt= 29 MxSgA2= 29. 0 forward 132.1177 0 1 AuxInfo=1/0/N:1;2;3;4;13;14;15;16;17;20;23;5;6;7;8;9;10;11;12;18;19;21;22;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4926,.0062,.5339;-3.3809,.0406,.9381;-3.5276,.1016,-.569;-2.091,-.3509,-.837;-1.2588,-.7502,1.2834;-1.3641,1.0553,.8134;-3.6998,.8944,1.5479;-3.6304,-.9211,1.4032;-4.3234,-.5209,-1.0082;-3.6861,1.1365,-.9098;-2.0207,-1.4395,-.9841;-1.584,.1307,-1.6875;.4299,-.0129,.0778;.8592,1.2541,-.6739;1.3069,.0545,1.3339;.9402,-1.1584,-.6429;2.4092,1.192,-.4404;.5945,1.2316,-1.7409;.4169,2.1644,-.2322;2.6109,-.0059,.5314;1.1675,-.8027,2.0108;1.1739,.9873,1.9043;2.3859,-1.3401,-.224;.6036,-1.3955,-1.6568;2.9655,1.0531,-1.3802;2.7775,2.1204,.0213;3.5514,.0431,1.1002;2.5715,-2.2022,.4455;3.0453,-1.4684,-1.0981; 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;13;14;15;16;17;20;23;5;6;7;8;9;10;11;12;18;19;21;22;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4926,.0061,.5339;-3.3809,.0406,.9381;-3.5276,.1016,-.569;-2.091,-.3509,-.837;-1.2588,-.7502,1.2834;-1.3641,1.0553,.8134;-3.6998,.8944,1.5479;-3.6304,-.9211,1.4032;-4.3234,-.5209,-1.0082;-3.6861,1.1365,-.9098;-2.0207,-1.4395,-.9841;-1.584,.1307,-1.6875;.4299,-.0129,.0778;.8592,1.2541,-.6739;1.3069,.0545,1.3339;.9402,-1.1585,-.6428;2.4092,1.192,-.4404;.5945,1.2316,-1.7409;.4169,2.1644,-.2322;2.6109,-.0059,.5314;1.1675,-.8027,2.0108;1.1739,.9873,1.9043;2.3859,-1.3401,-.224;.6036,-1.3955,-1.6568;2.9655,1.0531,-1.3802;2.7775,2.1205,.0213;3.5514,.0431,1.1003;2.5715,-2.2022,.4455;3.0453,-1.4684,-1.0981; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0231399455 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;13;14;15;16;17;20;23;5;6;7;8;9;10;11;12;18;19;21;22;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.541,.0159,.5433;-3.3842,.0492,.9358;-3.546,.1101,-.572;-2.1087,-.3424,-.8398;-1.2519,-.7411,1.2741;-1.3613,1.0635,.8045;-3.7178,.9001,1.5442;-3.6499,-.9103,1.3993;-4.3433,-.511,-1.0103;-3.7043,1.1454,-.9118;-2.0379,-1.4312,-.9853;-1.5985,.1381,-1.689;.4253,-.0065,.0715;.84,1.2635,-.6755;1.2897,.063,1.3328;.9219,-1.1475,-.6436;2.3912,1.2008,-.4414;.5768,1.2408,-1.7425;.3977,2.1736,-.233;2.5936,.0027,.5305;1.1493,-.7941,2.0094;1.1553,.996,1.9024;2.368,-1.3329,-.2236;.5888,-1.3799,-1.6598;2.9468,1.0618,-1.3816;2.7593,2.1293,.0205;3.5345,.0527,1.099;2.5576,-2.1946,.4449;3.0243,-1.46,-1.1001; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0231388143 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;13;14;15;16;17;20;23;5;6;7;8;9;10;11;12;18;19;21;22;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5716,.017,.5538;-3.37,.049,.9346;-3.5464,.11,-.5738;-2.1084,-.3427,-.8414;-1.2294,-.739,1.2639;-1.3424,1.0607,.7957;-3.717,.8971,1.5417;-3.6508,-.9081,1.3964;-4.3451,-.51,-1.0108;-3.7047,1.1456,-.9126;-2.0374,-1.4316,-.9856;-1.5952,.1371,-1.689;.439,-.0091,.0661;.8385,1.2643,-.676;1.2905,.0628,1.3329;.9214,-1.1451,-.6432;2.3911,1.201,-.4413;.5769,1.2413,-1.7431;.3964,2.1743,-.2327;2.5942,.0025,.5308;1.149,-.7943,2.009;1.1546,.9961,1.9015;2.3679,-1.3345,-.2219;.5922,-1.3723,-1.662;2.9458,1.0619,-1.3819;2.7588,2.1295,.0207;3.5356,.0536,1.0988;2.5619,-2.1959,.4455;3.0209,-1.4602,-1.1012; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0231360346 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;13;14;15;16;17;20;23;5;6;7;8;9;10;11;12;18;19;21;22;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6023,.0181,.5643;-3.3561,.0489,.9334;-3.547,.1099,-.5755;-2.108,-.343,-.8426;-1.2115,-.735,1.252;-1.3273,1.0554,.7862;-3.7146,.894,1.5393;-3.6503,-.9058,1.3933;-4.3469,-.5093,-1.0106;-3.7052,1.1459,-.9136;-2.0368,-1.4319,-.986;-1.5916,.1367,-1.688;.453,-.0116,.0603;.8368,1.2653,-.6765;1.2915,.0626,1.3329;.9211,-1.1427,-.6428;2.3909,1.2012,-.4412;.577,1.2419,-1.7438;.3949,2.175,-.2325;2.595,.0023,.5311;1.1486,-.7944,2.0085;1.1537,.9962,1.9004;2.3678,-1.3365,-.2199;.5964,-1.3636,-1.6646;2.9447,1.062,-1.3823;2.7584,2.1297,.021;3.537,.0548,1.0984;2.5667,-2.1975,.4462;3.0171,-1.4605,-1.1022; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0231322531 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;13;14;15;16;17;20;23;5;6;7;8;9;10;11;12;18;19;21;22;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6331,.0192,.5748;-3.3423,.0488,.9321;-3.5477,.11,-.5774;-2.1077,-.3434,-.8436;-1.1984,-.7301,1.24;-1.3167,1.0491,.7765;-3.7104,.891,1.5372;-3.6485,-.9036,1.3901;-4.349,-.5089,-1.0097;-3.7058,1.1462,-.9146;-2.0362,-1.4323,-.9867;-1.5875,.1371,-1.6858;.4672,-.0141,.0544;.835,1.2666,-.6772;1.2928,.0623,1.3329;.9209,-1.1404,-.6427;2.3907,1.2014,-.4411;.5771,1.2428,-1.7447;.3932,2.1757,-.2322;2.5961,.002,.5314;1.1481,-.7946,2.0078;1.1527,.9963,1.8989;2.3678,-1.3387,-.2177;.6014,-1.3536,-1.6677;2.9435,1.0622,-1.3827;2.7581,2.1299,.0213;3.5387,.0562,1.0979;2.5718,-2.1994,.447;3.0132,-1.4609,-1.1031; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0231276227 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;13;14;15;16;17;20;23;5;6;7;8;9;10;11;12;18;19;21;22;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.664,.0202,.5853;-3.3287,.0488,.9307;-3.5486,.1101,-.5794;-2.1076,-.3438,-.8443;-1.1905,-.7247,1.2289;-1.3111,1.0422,.7673;-3.7045,.888,1.5355;-3.6456,-.9015,1.3867;-4.3515,-.5087,-1.008;-3.7067,1.1465,-.9159;-2.0356,-1.4326,-.9876;-1.5829,.1383,-1.6824;.4816,-.0163,.0484;.833,1.2681,-.6779;1.2946,.062,1.3328;.9211,-1.1383,-.6428;2.3904,1.2018,-.441;.5771,1.244,-1.7457;.3912,2.1763,-.2319;2.5975,.0016,.5319;1.1475,-.7949,2.0068;1.1516,.9965,1.8971;2.368,-1.3414,-.2151;.6075,-1.3423,-1.6716;2.9421,1.0625,-1.3832;2.7578,2.1302,.0216;3.541,.0577,1.0972;2.5772,-2.2018,.4481;3.009,-1.4615,-1.1039; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0231220291 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;13;14;15;16;17;20;23;5;6;7;8;9;10;11;12;18;19;21;22;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6947,.0212,.5956;-3.3158,.0488,.9293;-3.5499,.1104,-.5815;-2.1078,-.3443,-.8446;-1.1881,-.7188,1.2196;-1.311,1.0354,.759;-3.6971,.8852,1.5347;-3.6417,-.8996,1.3832;-4.3546,-.5087,-1.0058;-3.708,1.1468,-.9174;-2.0349,-1.4328,-.9888;-1.5777,.1404,-1.6774;.4964,-.0183,.042;.8308,1.2699,-.6789;1.2968,.0616,1.3326;.9218,-1.1364,-.6434;2.3901,1.2023,-.4409;.577,1.2457,-1.747;.3886,2.1768,-.2313;2.5995,.0011,.5325;1.1468,-.7953,2.0056;1.1504,.9967,1.8949;2.3683,-1.3446,-.2119;.6152,-1.3294,-1.6764;2.9405,1.0631,-1.3839;2.7575,2.1304,.022;3.5439,.0596,1.0963;2.5829,-2.2048,.4494;3.0047,-1.4626,-1.1043; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0231145840 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;13;14;15;16;17;20;23;5;6;7;8;9;10;11;12;18;19;21;22;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7248,.0219,.6057;-3.3044,.0489,.9279;-3.5518,.1107,-.5837;-2.1084,-.3449,-.8443;-1.1909,-.7126,1.2132;-1.3167,1.0293,.7517;-3.6887,.8826,1.5348;-3.6377,-.8981,1.3795;-4.3585,-.5089,-1.003;-3.7099,1.1472,-.9195;-2.0341,-1.433,-.9904;-1.5719,.1435,-1.6704;.512,-.0199,.0351;.8283,1.2723,-.68;1.2998,.0612,1.3322;.923,-1.1346,-.6445;2.3897,1.2029,-.4408;.5767,1.2481,-1.7484;.3852,2.1773,-.2303;2.6021,.0004,.5332;1.146,-.7957,2.0038;1.1493,.9969,1.8921;2.3689,-1.3487,-.2081;.6253,-1.3144,-1.6826;2.9385,1.0639,-1.3848;2.7573,2.1308,.0226;3.5479,.0618,1.0951;2.589,-2.2087,.4515;3.0004,-1.4645,-1.1042; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0231038710 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;13;14;15;16;17;20;23;5;6;7;8;9;10;11;12;18;19;21;22;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7533,.0224,.6151;-3.2968,.0491,.9268;-3.5546,.1113,-.5862;-2.1097,-.3456,-.8432;-1.1988,-.706,1.2108;-1.3279,1.0245,.7459;-3.6806,.8804,1.5366;-3.6349,-.8971,1.3757;-4.3633,-.5091,-1;-3.7128,1.1476,-.9223;-2.0332,-1.433,-.9924;-1.5657,.1479,-1.661;.5295,-.0218,.0271;.8251,1.2755,-.6813;1.3039,.0607,1.3316;.9251,-1.1322,-.6463;2.3893,1.2037,-.4407;.5763,1.2517,-1.7503;.3806,2.178,-.2288;2.6059,-.0006,.5341;1.145,-.7963,2.0014;1.1486,.9971,1.8887;2.3699,-1.3542,-.2029;.6393,-1.2959,-1.6907;2.9358,1.0653,-1.386;2.7571,2.1311,.0234;3.5532,.0648,1.0936;2.596,-2.2139,.4548;2.9958,-1.4681,-1.1032; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0230830555 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;13;14;15;16;17;20;23;5;6;7;8;9;10;11;12;18;19;21;22;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7782,.0226,.6237;-3.2964,.0494,.9262;-3.5592,.1121,-.5887;-2.1122,-.3464,-.8407;-1.2089,-.6995,1.2137;-1.3449,1.0221,.7425;-3.6769,.8787,1.5401;-3.6369,-.8971,1.372;-4.3694,-.5092,-.9978;-3.7172,1.148,-.9263;-2.0328,-1.4329,-.9945;-1.5599,.1534,-1.6489;.5484,-.0226,.0182;.8216,1.2796,-.6829;1.3096,.0602,1.3303;.9293,-1.1303,-.6499;2.3887,1.2049,-.4408;.5756,1.2574,-1.7525;.3745,2.1783,-.2261;2.6115,-.0022,.5351;1.1442,-.7971,1.9979;1.1489,.9973,1.8843;2.3719,-1.3613,-.1963;.6586,-1.2749,-1.7014;2.9323,1.0676,-1.3879;2.7574,2.1315,.0245;3.5607,.0685,1.0916;2.6019,-2.2205,.4605;2.9929,-1.4749,-1.0998; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0230295029 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;13;14;15;16;17;20;23;5;6;7;8;9;10;11;12;18;19;21;22;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7983,.0224,.6317;-3.3053,.0496,.9262;-3.5659,.1131,-.5913;-2.1164,-.3469,-.8364;-1.2277,-.6933,1.2262;-1.3676,1.0243,.7436;-3.6838,.8772,1.5442;-3.649,-.898,1.3681;-4.3763,-.5094,-.9984;-3.7237,1.1481,-.9315;-2.0341,-1.4322,-.9964;-1.5566,.1602,-1.6344;.5627,-.0181,.0122;.8209,1.2841,-.6841;1.3164,.0598,1.3282;.9385,-1.1336,-.6574;2.3895,1.2068,-.4414;.5747,1.2658,-1.7539;.3692,2.1769,-.2212;2.619,-.0041,.5355;1.1448,-.7981,1.9932;1.153,.9972,1.8804;2.3767,-1.3687,-.1905;.6815,-1.2634,-1.7138;2.9299,1.0716,-1.3906;2.7602,2.1318,.0255;3.5696,.0713,1.089;2.5986,-2.2265,.4707;3.002,-1.4888,-1.0895; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0229747981 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;13;14;15;16;17;20;23;5;6;7;8;9;10;11;12;18;19;21;22;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8146,.022,.6391;-3.3208,.0498,.9262;-3.5738,.1141,-.5933;-2.122,-.3469,-.8307;-1.2281,-.6897,1.2337;-1.375,1.0241,.7459;-3.7019,.8759,1.5443;-3.667,-.8983,1.3641;-4.3822,-.5089,-1.0034;-3.7302,1.1487,-.9356;-2.0377,-1.4314,-.9946;-1.557,.1633,-1.6228;.5767,-.021,.003;.8216,1.2887,-.6851;1.3233,.0592,1.3254;.948,-1.1298,-.6622;2.3918,1.2087,-.4421;.5759,1.2747,-1.7549;.3674,2.1764,-.2153;2.6268,-.0058,.535;1.1475,-.7987,1.9891;1.1579,.9969,1.8766;2.3824,-1.3753,-.1846;.7003,-1.2567,-1.7202;2.929,1.0753,-1.3934;2.7642,2.1322,.0265;3.5777,.0739,1.0878;2.5939,-2.2298,.4845;3.0138,-1.5055,-1.0784; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0228888891 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;13;14;15;16;17;20;23;5;6;7;8;9;10;11;12;18;19;21;22;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8275,.0222,.6463;-3.3336,.0494,.926;-3.5811,.1146,-.5955;-2.1281,-.3465,-.8257;-1.2674,-.6877,1.2513;-1.4109,1.026,.7627;-3.7241,.8746,1.5425;-3.6882,-.8991,1.3608;-4.3873,-.5085,-1.01;-3.7367,1.1492,-.9383;-2.0433,-1.4305,-.9907;-1.5604,.1661,-1.6133;.5838,-.0172,-.0004;.8245,1.2917,-.6851;1.3297,.0587,1.3218;.9597,-1.1322,-.6699;2.3955,1.2104,-.4434;.578,1.2843,-1.7549;.3697,2.1753,-.2092;2.6342,-.0069,.5335;1.1521,-.7992,1.9849;1.1652,.9963,1.873;2.3893,-1.3803,-.1808;.7174,-1.2597,-1.7289;2.9307,1.0792,-1.3961;2.7702,2.1324,.0266;3.5848,.075,1.0863;2.5845,-2.2297,.5001;3.0316,-1.5249,-1.065; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0228360484 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;13;14;15;16;17;20;23;5;6;7;8;9;10;11;12;18;19;21;22;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8419,.0224,.6538;-3.3529,.0487,.9251;-3.5895,.1154,-.5972;-2.1343,-.3458,-.8188;-1.2526,-.6858,1.2529;-1.4036,1.0272,.7597;-3.7353,.8737,1.5409;-3.7031,-.8999,1.3554;-4.3945,-.5077,-1.015;-3.7438,1.1497,-.9418;-2.0481,-1.4296,-.9859;-1.5583,.1682,-1.6008;.5912,-.019,-.0066;.8275,1.2947,-.6851;1.3356,.0581,1.3184;.9704,-1.1301,-.675;2.3998,1.2115,-.4446;.581,1.2932,-1.7552;.3712,2.175,-.2039;2.6414,-.0077,.5321;1.1561,-.7997,1.9811;1.1695,.9963,1.8681;2.396,-1.3854,-.1756;.7409,-1.2452,-1.7412;2.9316,1.0818,-1.3994;2.7757,2.1325,.0266;3.5925,.0781,1.0846;2.5845,-2.2299,.5143;3.0411,-1.5422,-1.0552; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0227533871 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;13;14;15;16;17;20;23;5;6;7;8;9;10;11;12;18;19;21;22;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8573,.0226,.6617;-3.3666,.0484,.9247;-3.5976,.1159,-.5995;-2.1415,-.3448,-.8135;-1.2789,-.686,1.2643;-1.4242,1.0267,.7751;-3.7655,.8722,1.5379;-3.7249,-.9008,1.3539;-4.3983,-.5074,-1.0239;-3.7493,1.1508,-.9426;-2.0553,-1.4288,-.9792;-1.5661,.167,-1.5961;.5993,-.0221,-.0124;.8321,1.2971,-.6851;1.3413,.057,1.3146;.9823,-1.1253,-.6804;2.4053,1.2124,-.446;.585,1.2993,-1.7546;.3774,2.1746,-.1989;2.6485,-.008,.5305;1.1624,-.7999,1.9787;1.1743,.9947,1.8652;2.4035,-1.3885,-.1723;.7459,-1.2612,-1.7369;2.9367,1.0832,-1.4012;2.7829,2.1325,.0256;3.5972,.0784,1.0857;2.5753,-2.2279,.526;3.0578,-1.5559,-1.0436; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0226769380 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;13;14;15;16;17;20;23;5;6;7;8;9;10;11;12;18;19;21;22;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8688,.0229,.6679;-3.386,.0478,.9242;-3.6069,.1166,-.6012;-2.1492,-.3442,-.8066;-1.2901,-.6844,1.2696;-1.4415,1.0256,.7808;-3.7811,.8705,1.5366;-3.7421,-.9023,1.3483;-4.4074,-.506,-1.0286;-3.7578,1.1514,-.9459;-2.0622,-1.428,-.9737;-1.565,.1697,-1.5824;.6031,-.0195,-.0148;.8376,1.2984,-.6852;1.3471,.0564,1.3108;.9947,-1.1281,-.6862;2.4113,1.2131,-.4475;.5898,1.3076,-1.7551;.3805,2.1729,-.1945;2.6559,-.0081,.5292;1.1672,-.8008,1.9743;1.1781,.9944,1.8599;2.4114,-1.3922,-.1687;.7736,-1.2421,-1.7557;2.9396,1.0845,-1.4046;2.7907,2.1325,.0243;3.6053,.0816,1.0842;2.578,-2.2275,.5374;3.068,-1.5704,-1.0353; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0225984564 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;13;14;15;16;17;20;23;5;6;7;8;9;10;11;12;18;19;21;22;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8874,.0236,.6767;-3.4008,.047,.9233;-3.6158,.1171,-.6032;-2.157,-.3432,-.8013;-1.3055,-.6828,1.2799;-1.4468,1.0284,.786;-3.802,.8695,1.5344;-3.7619,-.9035,1.346;-4.4125,-.5058,-1.036;-3.7644,1.1523,-.9469;-2.0696,-1.4271,-.9678;-1.5714,.1698,-1.5759;.6104,-.0236,-.0199;.8434,1.2997,-.6856;1.3524,.0553,1.3077;1.0062,-1.123,-.6913;2.418,1.2132,-.449;.5954,1.3116,-1.755;.3881,2.1725,-.1918;2.6629,-.008,.5281;1.1733,-.8014,1.9721;1.1828,.9928,1.8577;2.4197,-1.3939,-.1663;.7828,-1.2523,-1.753;2.9457,1.0841,-1.4063;2.7986,2.1324,.0222;3.6102,.0824,1.0856;2.574,-2.2254,.5454;3.0834,-1.5796,-1.0262; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0225104394 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;13;14;15;16;17;20;23;5;6;7;8;9;10;11;12;18;19;21;22;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8994,.0236,.6826;-3.4207,.0471,.9229;-3.6258,.1178,-.6048;-2.1658,-.3425,-.7949;-1.3192,-.6847,1.2873;-1.4715,1.0248,.8003;-3.8273,.8678,1.5324;-3.778,-.9045,1.3427;-4.4203,-.5048,-1.0426;-3.7724,1.1533,-.9488;-2.0779,-1.4263,-.9622;-1.5758,.1707,-1.5666;.6154,-.023,-.0229;.8505,1.3005,-.6864;1.3581,.0543,1.3044;1.0185,-1.1233,-.6957;2.4253,1.2135,-.4505;.602,1.3161,-1.7559;.3947,2.1717,-.1898;2.6702,-.0077,.5273;1.1792,-.8026,1.9689;1.1864,.9914,1.8544;2.4286,-1.3956,-.1645;.7979,-1.2497,-1.7609;2.952,1.0835,-1.4082;2.8071,2.1325,.0201;3.6166,.0841,1.0865;2.576,-2.2244,.5521;3.0958,-1.5873,-1.0198; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0224308417 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;13;14;15;16;17;20;23;5;6;7;8;9;10;11;12;18;19;21;22;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9168,.0247,.6901;-3.4359,.0458,.9224;-3.6357,.1183,-.6064;-2.1746,-.3415,-.7892;-1.3458,-.6799,1.2984;-1.4737,1.0297,.7997;-3.8451,.866,1.5305;-3.8032,-.9062,1.338;-4.4285,-.504,-1.0477;-3.7811,1.1539,-.9505;-2.0856,-1.4252,-.9563;-1.5794,.172,-1.5565;.622,-.0259,-.0265;.8572,1.3006,-.6874;1.3634,.0533,1.3017;1.0299,-1.1214,-.7001;2.4325,1.2134,-.4517;.6091,1.3199,-1.757;.4008,2.1701,-.1885;2.6774,-.0073,.527;1.1847,-.8035,1.9661;1.19,.9904,1.8513;2.4374,-1.3966,-.1628;.8168,-1.2424,-1.7681;2.9579,1.0827,-1.4102;2.8151,2.1326,.0179;3.623,.0863,1.0874;2.5799,-2.2229,.5575;3.1076,-1.5937,-1.0146; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0223397477 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;13;14;15;16;17;20;23;5;6;7;8;9;10;11;12;18;19;21;22;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9324,.0248,.6973;-3.4537,.0463,.9214;-3.6453,.119,-.608;-2.1831,-.3411,-.7839;-1.3461,-.6846,1.3046;-1.5037,1.0252,.8173;-3.8671,.8656,1.5283;-3.8152,-.906,1.336;-4.4353,-.5035,-1.054;-3.7894,1.1547,-.9523;-2.0948,-1.4247,-.951;-1.5856,.1724,-1.5492;.6277,-.0253,-.0294;.8647,1.3007,-.6887;1.3686,.0522,1.2993;1.0412,-1.1206,-.7046;2.4401,1.2131,-.4529;.6169,1.3213,-1.7582;.4093,2.1697,-.1889;2.6842,-.0069,.5267;1.1906,-.8049,1.9637;1.1946,.9887,1.8497;2.4465,-1.397,-.1623;.8263,-1.2505,-1.7684;2.966,1.081,-1.4109;2.8236,2.1325,.0155;3.6284,.087,1.0892;2.5821,-2.2218,.5609;3.122,-1.5973,-1.0094; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0222587772 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;13;14;15;16;17;20;23;5;6;7;8;9;10;11;12;18;19;21;22;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9458,.025,.7028;-3.4722,.0454,.9214;-3.6556,.1195,-.6093;-2.1924,-.3397,-.7781;-1.3758,-.68,1.3136;-1.5092,1.0294,.8201;-3.8903,.8635,1.5267;-3.8352,-.9083,1.3326;-4.4437,-.5025,-1.0596;-3.7981,1.1556,-.9534;-2.103,-1.4234,-.9455;-1.5902,.1737,-1.54;.6346,-.0283,-.0328;.8721,1.3007,-.6905;1.3741,.0513,1.2969;1.0518,-1.1197,-.7072;2.4477,1.2132,-.4539;.6253,1.3234,-1.7604;.4154,2.1687,-.1893;2.6912,-.0063,.5267;1.1961,-.8062,1.9608;1.1974,.9874,1.847;2.4555,-1.3972,-.1615;.8427,-1.2433,-1.7756;2.9735,1.0798,-1.4118;2.8317,2.1329,.0137;3.6346,.0889,1.0906;2.5896,-2.2211,.5629;3.132,-1.5989,-1.007; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0221673124 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;13;14;15;16;17;20;23;5;6;7;8;9;10;11;12;18;19;21;22;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9643,.0268,.71;-3.4867,.0441,.9207;-3.6661,.1202,-.6107;-2.202,-.3388,-.773;-1.382,-.6794,1.3199;-1.5298,1.0295,.8282;-3.9068,.862,1.5248;-3.8609,-.9093,1.3285;-4.4517,-.5019,-1.0646;-3.8071,1.1565,-.9545;-2.1116,-1.4224,-.94;-1.5961,.1746,-1.532;.6403,-.0279,-.0352;.8799,1.2999,-.6922;1.3794,.0503,1.2948;1.0632,-1.1198,-.7117;2.4556,1.2128,-.4546;.6335,1.3239,-1.7622;.4228,2.1673,-.191;2.6984,-.0059,.5269;1.2012,-.8072,1.9586;1.2018,.9861,1.8453;2.4653,-1.3973,-.1614;.8551,-1.2454,-1.7783;2.9814,1.0791,-1.4125;2.8388,2.133,.0125;3.6404,.0901,1.0927;2.595,-2.2202,.565;3.1448,-1.6012,-1.0043; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0220822158 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;13;14;15;16;17;20;23;5;6;7;8;9;10;11;12;18;19;21;22;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9769,.0262,.715;-3.5076,.0449,.9204;-3.6769,.1206,-.6117;-2.2117,-.3378,-.7678;-1.4035,-.6771,1.3285;-1.5454,1.0311,.8339;-3.9296,.8613,1.5245;-3.863,-.9101,1.328;-4.4606,-.5013,-1.0697;-3.8169,1.1571,-.9554;-2.1209,-1.4213,-.9359;-1.6025,.1764,-1.5238;.6472,-.0314,-.0382;.8878,1.2993,-.6944;1.385,.0491,1.2928;1.0737,-1.118,-.7137;2.4635,1.2129,-.4551;.6428,1.3236,-1.7647;.4294,2.166,-.193;2.7055,-.0053,.5271;1.2073,-.8086,1.9565;1.2051,.9846,1.8431;2.4747,-1.3967,-.1615;.8679,-1.2436,-1.7817;2.9904,1.0784,-1.4122;2.8463,2.1335,.0117;3.6466,.0914,1.0946;2.6032,-2.2198,.5647;3.1558,-1.6001,-1.0031; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0219841773 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;13;14;15;16;17;20;23;5;6;7;8;9;10;11;12;18;19;21;22;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9949,.0295,.7208;-3.5192,.0428,.9206;-3.6875,.1212,-.6125;-2.2218,-.3365,-.7633;-1.415,-.6744,1.3338;-1.5598,1.033,.8403;-3.9567,.8563,1.5219;-3.8987,-.9138,1.3217;-4.4694,-.5005,-1.0739;-3.8274,1.1579,-.9557;-2.1311,-1.4202,-.9295;-1.6102,.1769,-1.5171;.6522,-.0306,-.04;.8957,1.2981,-.6966;1.3902,.0481,1.2909;1.0848,-1.1197,-.7175;2.4712,1.2127,-.4554;.6528,1.3232,-1.7674;.4372,2.1651,-.1962;2.7122,-.0048,.5274;1.2136,-.8102,1.954;1.2098,.983,1.8418;2.4846,-1.3966,-.1616;.8835,-1.2422,-1.7872;2.9999,1.0779,-1.4116;2.8538,2.1335,.0112;3.6523,.0927,1.0964;2.6118,-2.2188,.566;3.1687,-1.6004,-1.0008; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0219038260 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;13;14;15;16;17;20;23;5;6;7;8;9;10;11;12;18;19;21;22;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0072,.0296,.7263;-3.5407,.0423,.9196;-3.6984,.1218,-.6135;-2.2313,-.3353,-.7586;-1.4327,-.6729,1.3426;-1.5769,1.0346,.8465;-3.9582,.8581,1.5224;-3.906,-.9131,1.3214;-4.4778,-.5002,-1.0786;-3.8366,1.1589,-.9561;-2.1397,-1.419,-.925;-1.616,.1782,-1.5104;.6594,-.0339,-.0429;.9035,1.2971,-.699;1.3958,.0469,1.2892;1.0947,-1.1176,-.7194;2.4789,1.2127,-.4556;.6615,1.3214,-1.77;.4434,2.1638,-.1994;2.7194,-.0042,.5277;1.2188,-.8115,1.9523;1.2132,.9815,1.8403;2.4939,-1.3957,-.1622;.891,-1.2465,-1.7859;3.0087,1.078,-1.4113;2.8596,2.1342,.0112;3.6582,.0938,1.0985;2.6192,-2.2184,.565;3.1791,-1.5989,-1.0006; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0218005193 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;13;14;15;16;17;20;23;5;6;7;8;9;10;11;12;18;19;21;22;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0251,.0299,.7308;-3.551,.0442,.9202;-3.7095,.122,-.614;-2.242,-.3345,-.7546;-1.4496,-.672,1.3485;-1.5918,1.0351,.8515;-4.0043,.8547,1.5197;-3.9159,-.9142,1.3194;-4.4881,-.4995,-1.0817;-3.8486,1.159,-.9571;-2.151,-1.4181,-.9216;-1.6245,.1802,-1.5027;.6646,-.0346,-.045;.9112,1.2957,-.7013;1.401,.0457,1.2874;1.1053,-1.1194,-.7225;2.4864,1.2131,-.4552;.6725,1.3204,-1.7731;.4503,2.1625,-.2029;2.7261,-.0035,.5282;1.2255,-.8134,1.9497;1.2176,.9797,1.8386;2.5039,-1.3952,-.1624;.9093,-1.2415,-1.7944;3.0189,1.0792,-1.4097;2.8663,2.1347,.0122;3.6642,.0954,1.1004;2.6298,-2.2173,.5651;3.1918,-1.5978,-.999; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0231361927 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;13;14;15;16;17;20;23;5;6;7;8;9;10;11;12;18;19;21;22;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4799,.0137,.5223;-3.4133,.0494,.9381;-3.545,.1105,-.5682;-2.109,-.3419,-.8363;-1.3013,-.7419,1.2904;-1.4026,1.0646,.8201;-3.7175,.9061,1.5494;-3.6466,-.9145,1.4049;-4.3392,-.5135,-1.0084;-3.7035,1.1449,-.91;-2.0391,-1.4304,-.9851;-1.6052,.1407,-1.6882;.3987,-.0019,.0819;.8427,1.2621,-.6745;1.2883,.0633,1.3327;.9228,-1.152,-.6443;2.3915,1.2005,-.4416;.5765,1.2399,-1.7415;.4003,2.1725,-.2336;2.5925,.003,.5301;1.15,-.7939,2.01;1.1567,.9959,1.904;2.3682,-1.3299,-.2266;.5827,-1.3937,-1.656;2.9486,1.0617,-1.381;2.76,2.129,.02;3.5325,.0509,1.0993;2.5497,-2.1923,.4438;3.0306,-1.4595,-1.0982; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0231311724 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;13;14;15;16;17;20;23;5;6;7;8;9;10;11;12;18;19;21;22;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4493,.0127,.5118;-3.4283,.0496,.9393;-3.5444,.1107,-.5661;-2.1088,-.3417,-.8344;-1.3263,-.7407,1.2958;-1.4234,1.0629,.8264;-3.717,.9091,1.552;-3.6446,-.9165,1.4077;-4.3367,-.515,-1.0074;-3.7032,1.1447,-.9092;-2.0397,-1.4299,-.9852;-1.6088,.1421,-1.6878;.3858,.0002,.0868;.8438,1.2615,-.6741;1.2877,.0635,1.3327;.9231,-1.154,-.6446;2.3916,1.2004,-.4417;.5764,1.2394,-1.741;.4017,2.1721,-.234;2.592,.0031,.5299;1.1503,-.7938,2.0103;1.1575,.9959,1.9048;2.3682,-1.3285,-.228;.5799,-1.4004,-1.6541;2.9493,1.0617,-1.3807;2.7603,2.1288,.0198;3.5316,.0501,1.0995;2.546,-2.1912,.4433;3.0335,-1.4592,-1.0974; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0231251112 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;13;14;15;16;17;20;23;5;6;7;8;9;10;11;12;18;19;21;22;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4186,.0116,.5012;-3.4439,.0498,.9405;-3.5437,.111,-.5636;-2.1081,-.3414,-.8323;-1.3497,-.7372,1.2972;-1.4426,1.0582,.8304;-3.7166,.912,1.5548;-3.6428,-.9184,1.4107;-4.3336,-.5167,-1.0065;-3.7028,1.1444,-.9083;-2.0404,-1.4295,-.9856;-1.6128,.1433,-1.6878;.3733,.002,.0916;.8448,1.2608,-.6736;1.2869,.0637,1.3327;.9232,-1.1559,-.6448;2.3916,1.2002,-.4418;.5763,1.2389,-1.7404;.4032,2.172,-.2345;2.5913,.0032,.5297;1.1506,-.7937,2.0107;1.1583,.9959,1.9057;2.3682,-1.3271,-.2294;.5771,-1.407,-1.6521;2.9499,1.0616,-1.3804;2.7604,2.1286,.0196;3.5305,.0494,1.0999;2.5425,-2.19,.4426;3.0361,-1.4587,-1.0966; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0231198415 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;13;14;15;16;17;20;23;5;6;7;8;9;10;11;12;18;19;21;22;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3879,.0106,.4904;-3.4601,.0499,.9419;-3.5428,.1114,-.5609;-2.107,-.3411,-.8301;-1.3701,-.7327,1.2954;-1.4588,1.0518,.8322;-3.7166,.9151,1.5578;-3.6412,-.9201,1.414;-4.3297,-.5186,-1.0062;-3.7024,1.1441,-.9073;-2.0412,-1.429,-.9862;-1.6175,.1442,-1.6888;.3613,.0035,.0962;.8456,1.2602,-.6731;1.286,.0639,1.3328;.923,-1.1575,-.6448;2.3916,1.1999,-.4418;.5761,1.2383,-1.7397;.4047,2.1721,-.2352;2.5905,.0034,.5294;1.1509,-.7935,2.0111;1.1591,.9958,1.9067;2.3681,-1.3256,-.2308;.5742,-1.4138,-1.6499;2.9504,1.0614,-1.3802;2.7603,2.1284,.0194;3.5291,.0487,1.1003;2.5392,-2.1888,.442;3.0385,-1.4582,-1.0959; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0231170605 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;13;14;15;16;17;20;23;5;6;7;8;9;10;11;12;18;19;21;22;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3572,.0095,.4793;-3.4771,.0502,.9435;-3.5416,.1118,-.5577;-2.1053,-.3407,-.828;-1.3866,-.7277,1.2906;-1.4713,1.0442,.8319;-3.717,.9181,1.561;-3.6401,-.9216,1.4177;-4.325,-.5206,-1.0063;-3.702,1.1437,-.9062;-2.042,-1.4285,-.9871;-1.6229,.1448,-1.6907;.3499,.0048,.1006;.8462,1.2595,-.6725;1.2849,.0641,1.333;.9225,-1.1589,-.6446;2.3914,1.1995,-.4418;.576,1.2376,-1.739;.4063,2.1725,-.236;2.5895,.0035,.5292;1.1511,-.7932,2.0117;1.1601,.9957,1.9079;2.3678,-1.324,-.2322;.571,-1.4209,-1.6473;2.9507,1.0611,-1.3799;2.76,2.1282,.0193;3.5275,.048,1.101;2.5361,-2.1874,.4412;3.0404,-1.4575,-1.0955; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0231183096 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;13;14;15;16;17;20;23;5;6;7;8;9;10;11;12;18;19;21;22;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3268,.0085,.468;-3.4949,.0504,.9452;-3.54,.1122,-.5541;-2.1029,-.3403,-.8258;-1.3984,-.7225,1.2831;-1.4796,1.0359,.8294;-3.7178,.9212,1.5643;-3.6394,-.9229,1.4217;-4.3193,-.5227,-1.0069;-3.7014,1.1432,-.9047;-2.0427,-1.4279,-.9882;-1.6292,.1449,-1.6937;.3393,.0058,.1048;.8466,1.2588,-.6718;1.2835,.0643,1.3333;.9216,-1.1601,-.6441;2.3912,1.199,-.4417;.5758,1.2366,-1.7382;.408,2.1731,-.2369;2.5882,.0037,.5289;1.1512,-.7929,2.0125;1.161,.9957,1.9093;2.3674,-1.3222,-.2337;.5674,-1.4283,-1.6443;2.9508,1.0607,-1.3797;2.7595,2.1279,.0191;3.5255,.0473,1.1018;2.5331,-2.1859,.4402;3.042,-1.4564,-1.0952; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0231249554 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;13;14;15;16;17;20;23;5;6;7;8;9;10;11;12;18;19;21;22;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2968,.0075,.4563;-3.5138,.0506,.9472;-3.538,.1126,-.5501;-2.0998,-.3397,-.8237;-1.4053,-.7176,1.2733;-1.483,1.0274,.825;-3.7189,.9243,1.5678;-3.6392,-.9238,1.4263;-4.3124,-.5248,-1.008;-3.7005,1.1427,-.9028;-2.0434,-1.4273,-.9893;-1.6363,.1445,-1.6978;.33,.0067,.1086;.8468,1.258,-.671;1.2819,.0646,1.3338;.9204,-1.1612,-.6435;2.3908,1.1985,-.4416;.5754,1.2354,-1.7373;.4096,2.1738,-.2378;2.5867,.0039,.5286;1.1512,-.7926,2.0134;1.1617,.9957,1.9107;2.3667,-1.3204,-.2352;.5631,-1.4362,-1.6408;2.9507,1.0602,-1.3794;2.7587,2.1276,.019;3.5232,.0466,1.1027;2.5303,-2.1842,.439;3.0431,-1.455,-1.0953; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0231378632 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;13;14;15;16;17;20;23;5;6;7;8;9;10;11;12;18;19;21;22;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2678,.0065,.4443;-3.5342,.0508,.9495;-3.5354,.113,-.5454;-2.0957,-.3391,-.8218;-1.4068,-.7134,1.2617;-1.4816,1.0193,.8187;-3.7204,.9275,1.5715;-3.6395,-.9244,1.4315;-4.3042,-.5271,-1.0097;-3.6993,1.1422,-.9004;-2.0439,-1.4266,-.9904;-1.6443,.1439,-1.7031;.3225,.0073,.1119;.8468,1.2571,-.6702;1.2799,.0648,1.3344;.9187,-1.1623,-.6426;2.3903,1.1979,-.4415;.5749,1.2339,-1.7364;.4111,2.1745,-.2388;2.5848,.0042,.5283;1.1509,-.7922,2.0145;1.1622,.9957,1.9123;2.3658,-1.3183,-.2368;.558,-1.4447,-1.6366;2.9504,1.0595,-1.3791;2.7578,2.1273,.0188;3.5205,.0459,1.1037;2.5278,-2.1824,.4375;3.0437,-1.4531,-1.0957; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0231569512 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;13;14;15;16;17;20;23;5;6;7;8;9;10;11;12;18;19;21;22;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2404,.0056,.432;-3.5564,.051,.9522;-3.532,.1133,-.5401;-2.0907,-.3384,-.8201;-1.4034,-.7103,1.2488;-1.4755,1.0121,.8112;-3.7223,.9309,1.5753;-3.6408,-.9245,1.4376;-4.2943,-.5294,-1.0121;-3.6974,1.1417,-.8971;-2.0438,-1.4258,-.9914;-1.653,.1429,-1.7095;.3178,.0077,.1142;.8467,1.2562,-.6694;1.2778,.0651,1.3352;.9167,-1.1633,-.6414;2.3895,1.1972,-.4412;.5742,1.2321,-1.7353;.4124,2.1751,-.2397;2.5825,.0045,.5282;1.1502,-.7919,2.0156;1.1622,.9959,1.9138;2.3645,-1.316,-.2386;.5515,-1.4542,-1.6313;2.9499,1.0585,-1.3786;2.7567,2.1269,.0187;3.5174,.0452,1.1048;2.5257,-2.1806,.4354;3.0437,-1.4504,-1.0965; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0231809199 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;13;14;15;16;17;20;23;5;6;7;8;9;10;11;12;18;19;21;22;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2157,.0047,.4197;-3.5807,.051,.9555;-3.5278,.1137,-.5341;-2.0847,-.3375,-.8187;-1.396,-.7085,1.2353;-1.4658,1.0062,.8028;-3.7249,.9344,1.5791;-3.6434,-.9241,1.4449;-4.2826,-.5314,-1.0152;-3.6945,1.1412,-.8929;-2.0428,-1.4249,-.9921;-1.6621,.1419,-1.7167;.3166,.008,.1152;.8468,1.2553,-.6687;1.2755,.0654,1.3361;.9146,-1.1645,-.6399;2.3886,1.1966,-.441;.5733,1.2299,-1.7343;.4131,2.1751,-.2403;2.5798,.0048,.5282;1.1488,-.7916,2.0167;1.1614,.9961,1.9152;2.3629,-1.3136,-.2405;.5433,-1.465,-1.6246;2.9494,1.0573,-1.378;2.7556,2.1266,.0185;3.5141,.0444,1.1058;2.5241,-2.1788,.4327;3.043,-1.4468,-1.098; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0232068752 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;13;14;15;16;17;20;23;5;6;7;8;9;10;11;12;18;19;21;22;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1945,.004,.4078;-3.6072,.0509,.9592;-3.5225,.1139,-.5274;-2.0779,-.3364,-.8176;-1.3864,-.708,1.2222;-1.4539,1.002,.7945;-3.7281,.938,1.5828;-3.6481,-.9231,1.4532;-4.2694,-.5329,-1.019;-3.6903,1.1408,-.8874;-2.0406,-1.4238,-.9926;-1.6709,.1412,-1.7239;.3192,.0082,.1147;.8472,1.2544,-.6682;1.2732,.0657,1.3372;.9125,-1.1659,-.6381;2.3876,1.1962,-.4407;.5725,1.2277,-1.7334;.4133,2.1743,-.2404;2.5771,.0052,.5285;1.1464,-.7914,2.0175;1.1594,.9965,1.9162;2.3611,-1.3112,-.2427;.5333,-1.4777,-1.6163;2.9489,1.0557,-1.3772;2.7545,2.1264,.0182;3.5109,.0434,1.1067;2.5234,-2.1773,.429;3.0417,-1.4421,-1.1002; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0232324844 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;13;14;15;16;17;20;23;5;6;7;8;9;10;11;12;18;19;21;22;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1773,.0036,.3969;-3.6357,.0505,.9632;-3.5165,.1139,-.5202;-2.0708,-.3352,-.8168;-1.3742,-.7083,1.21;-1.441,.9996,.7868;-3.7326,.9412,1.5861;-3.6559,-.9215,1.4623;-4.2556,-.5332,-1.0235;-3.6844,1.1407,-.8807;-2.037,-1.4226,-.9928;-1.6785,.1412,-1.7302;.3245,.0083,.1127;.8483,1.2537,-.6683;1.2712,.066,1.3382;.9109,-1.1678,-.6363;2.3869,1.196,-.4403;.5722,1.2258,-1.733;.4129,2.1727,-.2401;2.5744,.0056,.5291;1.1432,-.7914,2.0179;1.1564,.9969,1.9167;2.3594,-1.3088,-.2452;.5219,-1.4922,-1.6063;2.9489,1.0541,-1.3761;2.7539,2.1265,.0178;3.5083,.0424,1.1071;2.5242,-2.1763,.4243;3.04,-1.4364,-1.1032; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0232503061 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;13;14;15;16;17;20;23;5;6;7;8;9;10;11;12;18;19;21;22;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1634,.0038,.3875;-3.6659,.0497,.9672;-3.5102,.1137,-.5128;-2.0637,-.3339,-.8159;-1.3657,-.709,1.2008;-1.4295,.9984,.7805;-3.7385,.9438,1.589;-3.6674,-.9198,1.4717;-4.2421,-.532,-1.0284;-3.6767,1.141,-.8729;-2.0319,-1.4212,-.9934;-1.6849,.1426,-1.7348;.3308,.0084,.1096;.8502,1.2533,-.669;1.2697,.0663,1.3389;.91,-1.1704,-.6344;2.3868,1.1962,-.4399;.5731,1.2248,-1.7334;.4126,2.1706,-.2398;2.5723,.006,.5299;1.1394,-.7914,2.0176;1.1528,.9975,1.9165;2.3582,-1.3067,-.2479;.51,-1.5096,-1.5947;2.9499,1.0526,-1.3747;2.7539,2.1269,.0175;3.5065,.0412,1.1074;2.5267,-2.1759,.4183;3.0385,-1.4296,-1.107; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0232644543 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;13;14;15;16;17;20;23;5;6;7;8;9;10;11;12;18;19;21;22;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1522,.0046,.3803;-3.6974,.0482,.9708;-3.5042,.1135,-.5054;-2.0575,-.3326,-.8146;-1.3498,-.7081,1.1922;-1.4175,.9996,.7745;-3.7471,.9447,1.591;-3.6848,-.9183,1.4797;-4.2304,-.5283,-1.034;-3.6676,1.142,-.8641;-2.0258,-1.4196,-.9938;-1.6894,.1453,-1.737;.3365,.0085,.106;.8532,1.253,-.6707;1.2686,.0666,1.339;.9098,-1.1737,-.6324;2.3877,1.1967,-.4393;.5759,1.2248,-1.7349;.4127,2.1682,-.2399;2.5711,.0064,.5309;1.1355,-.7915,2.0166;1.149,.9981,1.9155;2.358,-1.3048,-.2508;.4994,-1.5284,-1.5822;2.9522,1.0516,-1.3729;2.7546,2.1278,.0176;3.5057,.0401,1.1076;2.532,-2.1763,.4114;3.0369,-1.422,-1.1118; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0232413671 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;13;14;15;16;17;20;23;5;6;7;8;9;10;11;12;18;19;21;22;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1447,.0061,.3752;-3.7286,.0462,.9735;-3.499,.1134,-.4984;-2.0519,-.3309,-.8122;-1.3662,-.7075,1.1919;-1.4206,.9979,.7736;-3.7579,.9447,1.5943;-3.7052,-.9183,1.4886;-4.2172,-.5255,-1.0418;-3.6576,1.1437,-.8536;-2.02,-1.4173,-.9954;-1.6972,.1509,-1.7385;.3432,.0085,.1015;.8571,1.2532,-.6731;1.2685,.0669,1.3382;.9106,-1.1772,-.6305;2.3902,1.1977,-.4386;.581,1.2248,-1.7375;.4156,2.1674,-.242;2.5712,.0067,.5315;1.1326,-.7914,2.0149;1.1473,.9983,1.9146;2.3595,-1.3029,-.2541;.486,-1.5586,-1.5658;2.957,1.0516,-1.3707;2.7563,2.1289,.0185;3.5052,.0383,1.1089;2.5375,-2.1768,.4031;3.0381,-1.4129,-1.1169; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0232488011 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;13;14;15;16;17;20;23;5;6;7;8;9;10;11;12;18;19;21;22;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1388,.008,.3741;-3.7549,.0429,.9747;-3.4965,.1136,-.4929;-2.0499,-.3296,-.8101;-1.3196,-.704,1.1834;-1.3886,1.0052,.7632;-3.7788,.9384,1.5919;-3.7449,-.917,1.4883;-4.213,-.5137,-1.0511;-3.6453,1.1478,-.842;-2.0123,-1.4155,-.9946;-1.6963,.1556,-1.7334;.3432,.0088,.0994;.8615,1.2528,-.6762;1.2683,.0673,1.3368;.9116,-1.1816,-.6278;2.3931,1.1986,-.4377;.5892,1.2255,-1.742;.4159,2.1653,-.2452;2.5719,.0069,.532;1.1288,-.7916,2.012;1.1431,.9993,1.9109;2.3616,-1.3012,-.2573;.4767,-1.5837,-1.5467;2.9634,1.0529,-1.3677;2.7585,2.1299,.0206;3.5067,.0375,1.1089;2.5541,-2.1793,.3917;3.0345,-1.4011,-1.126; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0232090198 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;13;14;15;16;17;20;23;5;6;7;8;9;10;11;12;18;19;21;22;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1332,.0109,.3731;-3.7836,.0384,.9745;-3.4955,.1154,-.4886;-2.0474,-.3278,-.8041;-1.3371,-.6979,1.1921;-1.4059,1.0083,.7696;-3.7952,.9366,1.5969;-3.7762,-.926,1.4886;-4.2087,-.505,-1.0602;-3.6383,1.1523,-.8327;-2.0122,-1.4136,-.9907;-1.6998,.1582,-1.7305;.3505,.0084,.0942;.8662,1.2525,-.6803;1.2691,.0676,1.3347;.9129,-1.186,-.6247;2.3973,1.1997,-.4365;.5966,1.2235,-1.7464;.4192,2.165,-.2513;2.5737,.0069,.532;1.1279,-.7909,2.0099;1.1436,.9997,1.9088;2.3653,-1.2997,-.261;.4711,-1.6067,-1.5315;2.9702,1.0555,-1.3651;2.7596,2.1307,.0241;3.5074,.0364,1.1103;2.5646,-2.1798,.3825;3.0349,-1.3918,-1.1332; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0231592154 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;13;14;15;16;17;20;23;5;6;7;8;9;10;11;12;18;19;21;22;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1321,.0142,.3752;-3.8096,.0339,.9725;-3.4965,.1176,-.4844;-2.0481,-.3261,-.7982;-1.342,-.697,1.1958;-1.3813,1.008,.7646;-3.8283,.9226,1.6008;-3.8189,-.9351,1.4794;-4.2039,-.4963,-1.0699;-3.6329,1.1576,-.8219;-2.0134,-1.4118,-.9852;-1.7048,.1602,-1.7264;.3519,.0089,.0925;.8731,1.2513,-.6849;1.2718,.068,1.3322;.9159,-1.19,-.6215;2.4031,1.2012,-.4354;.6068,1.2192,-1.7518;.4244,2.1651,-.2603;2.5771,.007,.5312;1.1294,-.7904,2.0074;1.1472,1.0001,1.9066;2.37,-1.2974,-.2656;.4602,-1.6387,-1.5107;2.9805,1.0603,-1.3617;2.7615,2.1319,.0289;3.5096,.0345,1.1115;2.5742,-2.1795,.3732;3.0378,-1.3835,-1.1402; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0231093924 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;13;14;15;16;17;20;23;5;6;7;8;9;10;11;12;18;19;21;22;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.128,.0179,.3765;-3.8314,.0251,.9702;-3.4981,.1219,-.4816;-2.0493,-.3234,-.7925;-1.3211,-.6815,1.1965;-1.4079,1.0226,.7718;-3.8495,.9147,1.6068;-3.8767,-.9448,1.4671;-4.2013,-.4841,-1.0804;-3.6276,1.1652,-.8118;-2.0158,-1.4097,-.9753;-1.7074,.1596,-1.7228;.355,.0082,.0906;.8778,1.2496,-.6895;1.2748,.0687,1.3304;.917,-1.194,-.618;2.4079,1.2022,-.4346;.6174,1.2126,-1.7577;.4276,2.1651,-.2711;2.5804,.0069,.5302;1.1322,-.7892,2.0059;1.1508,1.0015,1.9038;2.3738,-1.2963,-.2687;.4558,-1.66,-1.4912;2.9904,1.0653,-1.3585;2.7623,2.1327,.0337;3.5128,.0331,1.111;2.5867,-2.1802,.3648;3.0379,-1.3756,-1.1472; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0230688935 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;13;14;15;16;17;20;23;5;6;7;8;9;10;11;12;18;19;21;22;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1259,.0224,.3798;-3.851,.0196,.9671;-3.5001,.1254,-.48;-2.0511,-.3236,-.7856;-1.3356,-.68,1.2133;-1.3727,1.0211,.7631;-3.8828,.9003,1.6103;-3.9284,-.9597,1.4512;-4.2036,-.4662,-1.0933;-3.618,1.174,-.7996;-2.0188,-1.4107,-.9648;-1.7062,.1554,-1.7159;.3582,.009,.0892;.8826,1.2476,-.6941;1.2778,.0692,1.3288;.9185,-1.1968,-.6147;2.4118,1.2036,-.4336;.6267,1.2053,-1.7633;.4278,2.1639,-.2818;2.5838,.0068,.529;1.1338,-.7883,2.0045;1.1535,1.0027,1.9011;2.3774,-1.2951,-.2724;.4526,-1.6747,-1.4759;2.998,1.0711,-1.3556;2.7616,2.1336,.0392;3.5166,.0326,1.109;2.602,-2.1814,.3546;3.0341,-1.3667,-1.1572; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0230055285 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;13;14;15;16;17;20;23;5;6;7;8;9;10;11;12;18;19;21;22;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1273,.0269,.3819;-3.8714,.0104,.9631;-3.5017,.131,-.4774;-2.0529,-.3212,-.7791;-1.3284,-.6692,1.2077;-1.3846,1.0308,.7658;-3.9077,.8834,1.6187;-3.972,-.9747,1.4342;-4.1983,-.4553,-1.1027;-3.6138,1.1824,-.7882;-2.0261,-1.4095,-.954;-1.7149,.1513,-1.7177;.3603,.009,.0892;.8888,1.2451,-.6985;1.2827,.0701,1.3275;.9215,-1.199,-.6113;2.4173,1.2047,-.4331;.6333,1.1971,-1.7672;.4336,2.1636,-.2918;2.5882,.0068,.5272;1.1391,-.7866,2.0046;1.1612,1.0034,1.901;2.3814,-1.2932,-.2765;.4333,-1.7138,-1.4531;3.0062,1.0757,-1.3538;2.762,2.1348,.0428;3.5196,.0303,1.1092;2.6013,-2.1792,.3502;3.0391,-1.3651,-1.1601; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0229890049 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;13;14;15;16;17;20;23;5;6;7;8;9;10;11;12;18;19;21;22;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1194,.0313,.3844;-3.8906,.0005,.9601;-3.503,.137,-.4763;-2.0552,-.3203,-.7726;-1.3286,-.6613,1.2204;-1.3755,1.0376,.766;-3.937,.8667,1.6226;-4.0233,-.9876,1.4106;-4.1991,-.4345,-1.1191;-3.6031,1.1943,-.7738;-2.0291,-1.4096,-.9394;-1.7121,.1457,-1.7107;.362,.0089,.0892;.8925,1.2422,-.7034;1.2861,.0719,1.3265;.919,-1.2042,-.607;2.4208,1.2058,-.4336;.6428,1.1888,-1.7736;.4347,2.1621,-.3034;2.5915,.0073,.5254;1.1427,-.7843,2.004;1.1654,1.0063,1.8981;2.3836,-1.293,-.2785;.4504,-1.6922,-1.4463;3.0146,1.0811,-1.352;2.7615,2.1358,.0459;3.5244,.0301,1.1056;2.616,-2.1803,.3437;3.0348,-1.3589,-1.1681; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0229388236 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;13;14;15;16;17;20;23;5;6;7;8;9;10;11;12;18;19;21;22;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.123,.0354,.3891;-3.9062,-.0089,.9538;-3.5041,.1439,-.4743;-2.0566,-.3209,-.7654;-1.3269,-.6481,1.2303;-1.3671,1.0442,.7605;-3.9568,.8508,1.6293;-4.0703,-1.0021,1.3866;-4.2,-.4101,-1.1288;-3.5913,1.2063,-.7585;-2.0359,-1.4118,-.9247;-1.7112,.1369,-1.7065;.366,.0095,.0892;.8959,1.2396,-.7075;1.2905,.0727,1.3257;.924,-1.2018,-.6044;2.4238,1.206,-.4337;.6497,1.1779,-1.7781;.4345,2.1616,-.3158;2.595,.0066,.5237;1.1465,-.782,2.0051;1.1707,1.0084,1.8957;2.3859,-1.2926,-.2814;.4281,-1.7311,-1.4346;3.0196,1.085,-1.351;2.7601,2.1358,.0489;3.5284,.0293,1.1025;2.6243,-2.1813,.3369;3.0315,-1.3549,-1.1752; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0229182556 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;13;14;15;16;17;20;23;5;6;7;8;9;10;11;12;18;19;21;22;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1196,.0421,.3907;-3.9262,-.0204,.9496;-3.5028,.1511,-.4725;-2.0577,-.3194,-.7585;-1.3275,-.6375,1.2327;-1.3696,1.0541,.7577;-3.9835,.8253,1.636;-4.0986,-1.0195,1.3646;-4.1926,-.3915,-1.1467;-3.5797,1.2181,-.741;-2.0426,-1.4114,-.912;-1.7176,.1308,-1.7079;.3664,.0096,.091;.901,1.2365,-.7117;1.2953,.0747,1.3252;.9201,-1.2095,-.5997;2.428,1.2072,-.4346;.6551,1.1695,-1.7818;.4394,2.1604,-.3255;2.5988,.0075,.5213;1.1524,-.7793,2.0058;1.1781,1.0104,1.8957;2.3885,-1.2908,-.2848;.4327,-1.7259,-1.4235;3.0266,1.089,-1.3504;2.7602,2.1372,.0506;3.5319,.0279,1.101;2.6258,-2.1788,.3326;3.0337,-1.3524,-1.1787; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0228998529 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= 255 255 255 255 255 MxSgAt= 29 MxSgA2= 29. 25 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;13;14;15;16;17;20;23;5;6;7;8;9;10;11;12;18;19;21;22;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1162,.0469,.3953;-3.9452,-.0345,.9414;-3.504,.1604,-.4706;-2.06,-.3185,-.751;-1.3259,-.6267,1.244;-1.3607,1.0615,.757;-3.9978,.8037,1.6444;-4.1306,-1.0379,1.3373;-4.1914,-.3643,-1.1583;-3.5686,1.2322,-.7228;-2.0473,-1.4115,-.8965;-1.7137,.1241,-1.6981;.3692,.0108,.0917;.904,1.2334,-.7168;1.2998,.077,1.3245;.9221,-1.2086,-.5947;2.4311,1.2069,-.4365;.6615,1.1605,-1.7874;.4405,2.159,-.3366;2.6023,.0069,.519;1.1564,-.776,2.0063;1.1841,1.014,1.8932;2.3889,-1.2918,-.2863;.4254,-1.7391,-1.4133;3.0322,1.0915,-1.3511;2.7601,2.1371,.0507;3.5367,.027,1.0965;2.6353,-2.181,.328;3.0279,-1.3501,-1.1856; 1 open 1 0 1 -429.275366642534 -429.313817882320 -0.038451239786 -429.357129227027 -0.043311344707 -429.362353820730 -0.005224593703 -429.363215261943 -0.000861441213 -429.363544670120 -0.000329408178 -429.363643971254 -0.000099301133 -429.363680545361 -0.000036574108 -429.363692475246 -0.000011929884 -429.363696671400 -0.000004196155 -429.363709415974 -0.000012744573 -429.363709750435 -0.000000334461 -429.363709768132 -0.000000017697 -429.363709780665 -0.000000012533 -429.363709784655 -0.000000003989 -429.363709786643 -0.000000001988 -429.363709787553 -0.000000000910 -429.363709787729 -0.000000000176 -429.363709787747 -0.000000000018 -429.363709787757 -0.000000000009 -429.363709788 20 0.7783 4.240006046402e+02 -2.267376982981e+03 7.759810363293e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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. 0.7783 Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8706 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1807254185. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 84 vectors produced by pass 0 Test12= 1.89D-14 1.11D-09 XBig12= 2.62D-01 2.57D-01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.89D-14 1.11D-09 XBig12= 1.83D-02 3.07D-02. 84 vectors produced by pass 2 Test12= 1.89D-14 1.11D-09 XBig12= 7.37D-04 4.64D-03. 84 vectors produced by pass 3 Test12= 1.89D-14 1.11D-09 XBig12= 1.66D-05 6.16D-04. 84 vectors produced by pass 4 Test12= 1.89D-14 1.11D-09 XBig12= 1.93D-07 4.90D-05. 84 vectors produced by pass 5 Test12= 1.89D-14 1.11D-09 XBig12= 1.96D-09 4.51D-06. 84 vectors produced by pass 6 Test12= 1.89D-14 1.11D-09 XBig12= 1.81D-11 3.77D-07. 38 vectors produced by pass 7 Test12= 1.89D-14 1.11D-09 XBig12= 1.15D-13 3.47D-08. 1 vectors produced by pass 8 Test12= 1.89D-14 1.11D-09 XBig12= 7.59D-16 2.92D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 627 with 90 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 166.783 -8.389 123.342 -13.199 4.451 122.054 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 C C C C 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 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 -0.01255 -0.27387 0.03003 -0.08805 -0.02082 -0.01574 0.00534 0.00605 -0.00273 -0.00053 0.00085 0.00073 -0.31815 0.08180 0.01355 0.21219 -0.02622 -0.00035 0.00248 -0.01433 -0.00074 -0.00024 -0.05261 -0.00877 0.00026 -0.00074 -0.00010 0.01812 0.00672 -7.05554 -153.94192 16.88237 -49.49377 -46.54034 -35.17223 11.94449 13.52011 -6.10120 -1.17789 1.90955 1.63591 -178.82820 45.97749 7.61886 119.27283 -14.73915 -0.77753 5.54502 -8.05503 -1.65686 -0.53750 -29.57011 -19.58929 0.58560 -1.65664 -0.21869 40.48600 15.02491 -2.51759 -54.93031 6.02405 -17.66061 -16.60675 -12.55033 4.26209 4.82431 -2.17706 -0.42030 0.68137 0.58373 -63.81035 16.40591 2.71860 42.55951 -5.25930 -0.27744 1.97860 -2.87423 -0.59121 -0.19179 -10.55135 -6.98995 0.20896 -0.59113 -0.07804 14.44641 5.36126 -2.35347 -51.34950 5.63135 -16.50934 -15.52419 -11.73219 3.98425 4.50982 -2.03514 -0.39290 0.63696 0.54568 -59.65067 15.33644 2.54138 39.78513 -4.91645 -0.25936 1.84962 -2.68687 -0.55267 -0.17929 -9.86353 -6.53428 0.19533 -0.55260 -0.07295 13.50468 5.01177 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 0.161227 -0.573643 0.003749 0.015005 -0.006968 -0.009972 -0.000964 0.002014 0.002715 0.003284 0.009318 0.002881 -0.471507 -0.022497 -0.000411 -0.186050 -0.022131 -0.005754 -0.000988 -0.020095 -0.005393 -0.002742 -0.003094 -0.030434 -0.000670 -0.001245 -0.000262 0.005856 0.009124 -0.092392 0.285958 0.003783 0.013027 0.000295 0.010763 -0.011843 -0.025071 0.003583 0.002877 -0.005897 0.004209 0.260804 0.043854 0.003655 0.295020 0.015029 0.005656 -0.000207 0.020255 -0.000040 0.003744 0.006468 -0.019373 0.004137 0.000948 0.000265 -0.005143 -0.004393 -0.068835 0.287685 -0.007532 -0.028032 0.006673 -0.000791 0.012808 0.023057 -0.006298 -0.006161 -0.003421 -0.007089 0.210703 -0.021357 -0.003244 -0.108970 0.007102 0.000099 0.001195 -0.000160 0.005433 -0.001002 -0.003375 0.049807 -0.003467 0.000297 -0.000003 -0.000712 -0.004731 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 -0.017894 -0.026162 -0.003191 0.002550 -0.002867 -0.001726 0.013635 -0.015543 -0.001512 0.000284 -0.000367 -0.003775 -0.026247 0.017235 0.005295 0.442832 -0.000222 -0.003500 -0.005011 0.006344 0.002327 -0.002269 0.019104 0.029973 0.003763 -0.000097 0.001867 -0.004785 -0.000874 -0.095144 -0.033500 -0.007169 0.010735 -0.003484 0.000164 0.008975 0.004564 -0.003301 -0.002183 0.003643 0.003179 0.124059 -0.004191 0.000817 -0.282209 0.000058 0.003073 -0.002036 0.007844 -0.001668 -0.002986 -0.004697 0.027111 0.001055 0.000662 0.002557 0.008276 -0.001360 0.007930 0.000630 -0.000060 -0.027346 -0.003043 0.005833 -0.033623 0.028312 -0.002196 0.005295 -0.004947 -0.000042 0.008857 -0.017997 0.008858 -0.509906 0.003703 -0.001592 0.005267 0.015874 0.006032 0.000301 -0.004839 0.001953 -0.001296 -0.000105 0.001735 -0.003527 0.000998 0.3263 -0.1441 0.9342 0.1117 0.9873 0.1133 0.9387 -0.0674 -0.3382 -0.1033 -0.0935 0.1968 -13.86 -12.548 26.408 -4.946 -4.477 9.423 -4.623 -4.185 8.809 1 C 13 0.9988 0.0303 0.0387 -0.0086 0.8834 -0.4685 -0.0484 0.4676 0.8826 -0.5757 0.2859 0.2899 -77.258 38.362 38.896 -27.568 13.689 13.879 -25.771 12.796 12.974 2 C 13 0.4485 0.0993 0.8883 0.4066 0.8624 -0.3017 0.796 -0.4964 -0.3464 -0.0112 0.0023 0.0089 -1.497 0.309 1.189 -0.534 0.11 0.424 -0.499 0.103 0.397 3 C 13 -0.1804 0.4339 0.8827 0.9562 0.2879 0.0539 -0.2307 0.8537 -0.4668 -0.0437 0.0164 0.0273 -5.86 2.198 3.662 -2.091 0.784 1.307 -1.955 0.733 1.222 4 C 13 0.8953 0.3575 0.2659 -0.4165 0.8835 0.2146 -0.1582 -0.3028 0.9398 -0.0091 9.0E-4 0.0082 -4.881 0.484 4.396 -1.742 0.173 1.569 -1.628 0.162 1.466 5 H 1 0.9911 0.1047 -0.0825 0.116 -0.3723 0.9209 -0.0657 0.9222 0.3811 -0.0102 -0.0031 0.0133 -5.425 -1.669 7.094 -1.936 -0.596 2.531 -1.81 -0.557 2.366 6 H 1 -0.3707 0.7626 0.5301 0.9286 0.2962 0.2234 -0.0134 -0.5751 0.818 -0.0418 0.0055 0.0363 -22.325 2.958 19.368 -7.966 1.055 6.911 -7.447 0.987 6.46 7 H 1 0.3307 0.8607 -0.3872 0.9406 -0.2672 0.2095 -0.0769 0.4335 0.8979 -0.0438 0.0074 0.0363 -23.358 3.972 19.386 -8.335 1.417 6.917 -7.792 1.325 6.466 8 H 1 0.3167 0.2174 0.9233 0.701 0.602 -0.3822 -0.639 0.7683 0.0382 -0.0079 0.0032 0.0047 -4.24 1.716 2.524 -1.513 0.612 0.901 -1.414 0.572 0.842 9 H 1 0.1694 -0.4057 0.8982 0.9323 0.3613 -0.0127 -0.3194 0.8395 0.4395 -0.009 0.0034 0.0055 -4.783 1.827 2.956 -1.707 0.652 1.055 -1.595 0.609 0.986 10 H 1 -0.1057 0.7641 0.6364 -0.2893 -0.6359 0.7155 0.9514 -0.1085 0.2883 -0.01 -5.0E-4 0.0105 -5.317 -0.265 5.583 -1.897 -0.095 1.992 -1.774 -0.089 1.862 11 H 1 -0.3053 -0.0903 0.948 0.6775 0.679 0.2829 -0.6692 0.7286 -0.1461 -0.0081 4.0E-4 0.0077 -4.327 0.227 4.1 -1.544 0.081 1.463 -1.443 0.076 1.368 12 H 1 0.9841 0.0362 -0.1736 0.177 -0.1383 0.9745 -0.0113 0.9897 0.1425 -0.4944 0.232 0.2624 -66.338 31.13 35.209 -23.671 11.108 12.563 -22.128 10.384 11.744 13 C 13 0.9299 -0.2859 -0.2313 0.2872 0.1721 0.9423 0.2296 0.9427 -0.2422 -0.0268 -0.0259 0.0527 -3.59 -3.478 7.069 -1.281 -1.241 2.522 -1.198 -1.16 2.358 14 C 13 0.2666 -0.5968 0.7568 0.8868 -0.1557 -0.4352 0.3776 0.7871 0.4877 -0.0099 -0.0017 0.0117 -1.334 -0.234 1.568 -0.476 -0.083 0.559 -0.445 -0.078 0.523 15 C 13 -0.4648 0.6645 0.5852 0.7703 -0.0223 0.6372 0.4365 0.747 -0.5015 -0.4638 -0.4323 0.8961 -62.239 -58.011 120.25 -22.208 -20.7 42.908 -20.761 -19.35 40.111 16 C 13 1.0 0.0062 -0.0028 0.0049 -0.3668 0.9303 -0.0048 0.9303 0.3669 -0.0221 0.0056 0.0165 -2.97 0.757 2.213 -1.06 0.27 0.79 -0.991 0.253 0.738 17 C 13 0.9231 0.2045 -0.3256 0.2247 0.4003 0.8884 -0.312 0.8933 -0.3236 -0.0076 2.0E-4 0.0075 -4.062 0.085 3.978 -1.449 0.03 1.419 -1.355 0.028 1.327 18 H 1 0.5484 0.75 -0.3698 0.6895 -0.1554 0.7074 -0.4731 0.6429 0.6024 -0.0065 -0.0019 0.0084 -3.451 -1.039 4.49 -1.231 -0.371 1.602 -1.151 -0.346 1.498 19 H 1 0.9501 -0.0253 -0.311 0.2534 -0.5189 0.8164 0.182 0.8544 0.4866 -0.0228 -0.0078 0.0306 -3.064 -1.049 4.113 -1.093 -0.374 1.467 -1.022 -0.35 1.372 20 C 13 0.79 -0.5117 0.3376 0.613 0.6684 -0.4214 -0.01 0.5398 0.8417 -0.0076 -0.0017 0.0093 -4.062 -0.911 4.973 -1.449 -0.325 1.775 -1.355 -0.304 1.659 21 H 1 0.8126 0.1856 0.5525 -0.4528 -0.3959 0.7989 -0.3671 0.8993 0.2377 -0.0053 5.0E-4 0.0047 -2.823 0.289 2.534 -1.007 0.103 0.904 -0.942 0.096 0.845 22 H 1 0.7927 -0.6072 0.0535 0.1085 0.2269 0.9679 0.5999 0.7614 -0.2458 -0.018 -0.005 0.0231 -2.421 -0.676 3.097 -0.864 -0.241 1.105 -0.808 -0.225 1.033 23 C 13 0.7887 -0.586 -0.1858 0.5189 0.7967 -0.3099 0.3297 0.148 0.9324 -0.0591 -6.0E-4 0.0597 -31.529 -0.325 31.854 -11.25 -0.116 11.366 -10.517 -0.108 10.625 24 H 1 -0.5176 0.3354 0.7871 0.7154 -0.335 0.6132 0.4694 0.8805 -0.0665 -0.0047 -0.0015 0.0062 -2.514 -0.815 3.33 -0.897 -0.291 1.188 -0.839 -0.272 1.111 25 H 1 0.9381 0.0224 -0.3457 0.3256 0.2836 0.902 -0.1182 0.9587 -0.2587 -0.0015 5.0E-4 0.001 -0.796 0.268 0.527 -0.284 0.096 0.188 -0.265 0.09 0.176 26 H 1 0.7523 -0.0916 -0.6525 -0.3055 0.8289 -0.4686 0.5837 0.5519 0.5955 -0.0027 -0.0014 0.0041 -1.445 -0.749 2.194 -0.516 -0.267 0.783 -0.482 -0.25 0.732 27 H 1 0.0905 0.917 0.3884 -0.6119 -0.2565 0.7482 0.7858 -0.3054 0.5379 -0.0071 -0.0063 0.0134 -3.793 -3.346 7.139 -1.354 -1.194 2.547 -1.265 -1.116 2.381 28 H 1 1.04784348e-01 1.44205636e-01 -2.85341162e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 6 6 6 6 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 0.000000203 0.000000378 0.000001033 0.000000267 0.000001153 0.000001671 -0.000000391 0.000002326 0.000001012 -0.000000501 0.000000811 0.000000225 0.000000140 -0.000000216 -0.000000171 0.000000823 0.000000187 0.000001218 0.000001193 0.000000403 0.000001915 0.000000169 0.000000701 0.000000965 -0.000000541 0.000002683 0.000001575 0.000000183 0.000002079 0.000002378 -0.000001153 0.000002023 -0.000000077 -0.000000742 0.000001834 0.000000757 0.000000019 -0.000000271 -0.000000340 0.000000496 -0.000000337 0.000001097 0.000000790 -0.000001170 -0.000000865 -0.000000293 -0.000000200 -0.000000882 0.000000256 -0.000000477 -0.000000155 -0.000000274 0.000000857 0.000000091 0.000000838 0.000000048 0.000001146 0.000000153 -0.000001416 -0.000000764 0.000000376 -0.000001858 -0.000001028 0.000001278 -0.000002100 -0.000000063 -0.000001445 -0.000001138 -0.000002305 -0.000001513 0.000000757 -0.000001389 0.000000027 -0.000000573 -0.000000825 0.000000973 -0.000001647 0.000000074 0.000000524 -0.000002399 -0.000001495 -0.000000830 -0.000001689 -0.000002381 -0.000001026 -0.000000748 -0.000002420 0.000002683 0.000001159 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 0 1 -429.271592321651 -429.311296941102 -0.039704619451 -429.358010857509 -0.046713916407 -429.363573526104 -0.005562668595 -429.364928685257 -0.001355159153 -429.365399297956 -0.000470612699 -429.365592329404 -0.000193031448 -429.365682555992 -0.000090226588 -429.365717020630 -0.000034464638 -429.365728041938 -0.000011021308 -429.365728632604 -0.000000590666 -429.365730664314 -0.000002031710 -429.365731004804 -0.000000340490 -429.365731017797 -0.000000012993 -429.365731022210 -0.000000004412 -429.365731023548 -0.000000001339 -429.365731023973 -0.000000000425 -429.365731024124 -0.000000000151 -429.365731024166 -0.000000000042 -429.365731024174 -0.000000000008 -429.365731024 20 0.6522 4.240123132964e+02 -2.267657127957e+03 7.760990026740e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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. 0.6522 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.270555171391 -429.311683051705 -0.041127880314 -429.361999117873 -0.050316066168 -429.367981784188 -0.005982666315 -429.369872687206 -0.001890903018 -429.370434308666 -0.000561621460 -429.370709941189 -0.000275632523 -429.370878479301 -0.000168538111 -429.370946022117 -0.000067542816 -429.370966356668 -0.000020334551 -429.370967969518 -0.000001612851 -429.370987271042 -0.000019301524 -429.370987642620 -0.000000371578 -429.370987674624 -0.000000032004 -429.370987685722 -0.000000011098 -429.370987696049 -0.000000010327 -429.370987700349 -0.000000004300 -429.370987701744 -0.000000001395 -429.370987702357 -0.000000000612 -429.370987702706 -0.000000000350 -429.370987702849 -0.000000000143 -429.370987702872 -0.000000000022 -429.370987702884 -0.000000000012 -429.370987703 23 0.5307 4.240334944992e+02 -2.268031661704e+03 7.762623013100e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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. 0.5307 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.271664845204 -429.314266740552 -0.042601895349 -429.368037227211 -0.053770486658 -429.374307564731 -0.006270337520 -429.376625810270 -0.002318245539 -429.377292767778 -0.000666957508 -429.377657531865 -0.000364764087 -429.377932762436 -0.000275230571 -429.378015949801 -0.000083187365 -429.378041266514 -0.000025316712 -429.378044659834 -0.000003393320 -429.378045078430 -0.000000418597 -429.378071207822 -0.000026129392 -429.378071591822 -0.000000384000 -429.378071614178 -0.000000022356 -429.378071623693 -0.000000009515 -429.378071629780 -0.000000006086 -429.378071633476 -0.000000003697 -429.378071635520 -0.000000002043 -429.378071636702 -0.000000001183 -429.378071637361 -0.000000000659 -429.378071637745 -0.000000000384 -429.378071637807 -0.000000000062 -429.378071637803 0.000000000004 -429.378071638 24 0.4290 4.240656368811e+02 -2.268486466704e+03 7.764618183405e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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. 0.4290 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.274079986895 -429.318084842088 -0.044004855193 -429.374757429942 -0.056672587854 -429.381310066946 -0.006552637004 -429.383934365297 -0.002624298351 -429.384734982379 -0.000800617082 -429.385233794059 -0.000498811679 -429.385635422149 -0.000401628090 -429.385732178797 -0.000096756649 -429.385757779807 -0.000025601010 -429.385763795996 -0.000006016189 -429.385764117401 -0.000000321406 -429.385772776322 -0.000008658921 -429.385773137022 -0.000000360700 -429.385773148747 -0.000000011725 -429.385773155981 -0.000000007234 -429.385773158214 -0.000000002233 -429.385773159582 -0.000000001368 -429.385773160755 -0.000000001173 -429.385773161660 -0.000000000905 -429.385773162279 -0.000000000619 -429.385773162699 -0.000000000420 -429.385773162754 -0.000000000055 -429.385773162760 -0.000000000006 -429.385773163 24 0.3439 4.241020357386e+02 -2.268949395587e+03 7.766637138699e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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. 0.3439 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.276867175283 -429.322152234098 -0.045285058814 -429.381226623967 -0.059074389869 -429.388098127479 -0.006871503512 -429.390968372582 -0.002870245103 -429.391904485480 -0.000936112898 -429.392549678424 -0.000645192945 -429.393088280524 -0.000538602100 -429.393224200698 -0.000135920174 -429.393270077981 -0.000045877282 -429.393280407617 -0.000010329636 -429.393281093713 -0.000000686096 -429.393312484127 -0.000031390414 -429.393312839331 -0.000000355204 -429.393312860280 -0.000000020949 -429.393312868262 -0.000000007982 -429.393312876564 -0.000000008302 -429.393312884894 -0.000000008331 -429.393312896866 -0.000000011972 -429.393312911006 -0.000000014140 -429.393312913281 -0.000000002275 -429.393312913448 -0.000000000167 -429.393312913449 -0.000000000001 -429.393312913 23 0.2630 4.241406612140e+02 -2.269380104805e+03 7.768479394231e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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. 0.2630 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.278986703201 -429.325525477076 -0.046538773875 -429.386740349904 -0.061214872827 -429.394044520733 -0.007304170829 -429.397161777631 -0.003117256898 -429.398258782895 -0.001097005264 -429.399088155422 -0.000829372527 -429.399795062965 -0.000706907543 -429.399976664991 -0.000181602026 -429.400044069091 -0.000067404100 -429.400067160183 -0.000023091092 -429.400070539343 -0.000003379160 -429.400070810724 -0.000000271381 -429.400116440692 -0.000045629968 -429.400116813623 -0.000000372931 -429.400116839635 -0.000000026012 -429.400116850550 -0.000000010916 -429.400116863677 -0.000000013127 -429.400116879825 -0.000000016148 -429.400116901634 -0.000000021809 -429.400116934585 -0.000000032951 -429.400116945263 -0.000000010678 -429.400116946586 -0.000000001324 -429.400116946639 -0.000000000053 -429.400116946640 -0.000000000001 -429.400116947 25 0.1846 4.241817846466e+02 -2.269741888417e+03 7.769954065952e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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. 0.1846 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.279588880221 -429.327486987528 -0.047898107307 -429.390993042427 -0.063506054899 -429.398742488161 -0.007749445734 -429.402163611152 -0.003421122990 -429.403464254264 -0.001300643112 -429.404494351837 -0.001030097573 -429.405358676401 -0.000864324564 -429.405615487738 -0.000256811337 -429.405717949403 -0.000102461664 -429.405766039347 -0.000048089944 -429.405779332368 -0.000013293021 -429.405782528119 -0.000003195751 -429.405783084119 -0.000000556000 -429.405782988447 0.000000095672 -429.405807924088 -0.000024935641 -429.405808249824 -0.000000325736 -429.405808261629 -0.000000011805 -429.405808265540 -0.000000003911 -429.405808269005 -0.000000003464 -429.405808272155 -0.000000003150 -429.405808276793 -0.000000004638 -429.405808290519 -0.000000013726 -429.405808316972 -0.000000026453 -429.405808329341 -0.000000012369 -429.405808330636 -0.000000001296 -429.405808330675 -0.000000000039 -429.405808330673 0.000000000002 -429.405808331 28 0.0910 4.242216853997e+02 -2.269953105582e+03 7.770671109760e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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. 0.0910 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.277673785620 -429.327233549245 -0.049559763625 -429.393688610668 -0.066455061423 -429.401861122542 -0.008172511874 -429.405647227729 -0.003786105187 -429.407176548591 -0.001529320861 -429.408439372370 -0.001262823779 -429.409530687989 -0.001091315619 -429.409870579413 -0.000339891425 -429.410024080333 -0.000153500920 -429.410123256169 -0.000099175836 -429.410162442179 -0.000039186010 -429.410181967296 -0.000019525117 -429.410192186353 -0.000010219057 -429.410198907918 -0.000006721565 -429.410203099321 -0.000004191403 -429.410204391647 -0.000001292326 -429.410203945147 0.000000446500 -429.410204512724 -0.000000567577 -429.410222654749 -0.000018142026 -429.410223048716 -0.000000393966 -429.410223047485 0.000000001231 -429.410223094711 -0.000000047227 -429.410223095793 -0.000000001081 -429.410223096296 -0.000000000503 -429.410223096741 -0.000000000445 -429.410223097236 -0.000000000495 -429.410223097800 -0.000000000564 -429.410223099886 -0.000000002086 -429.410223113544 -0.000000013658 -429.410223133181 -0.000000019638 -429.410223136236 -0.000000003054 -429.410223136385 -0.000000000149 -429.410223136388 -0.000000000004 -429.410223136384 0.000000000005 -429.410223136 35 -0.0000 4.242622362410e+02 -2.269913944003e+03 7.770127336728e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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 -429.274138139427 -429.325452848960 -0.051314709533 -429.394911062465 -0.069458213505 -429.403629157092 -0.008718094627 -429.407798512166 -0.004169355075 -429.409575122510 -0.001776610343 -429.411087539642 -0.001512417132 -429.412383688565 -0.001296148923 -429.412802940916 -0.000419252351 -429.413014162994 -0.000211222078 -429.413147024737 -0.000132861743 -429.413197040027 -0.000050015290 -429.413215002085 -0.000017962058 -429.413221019273 -0.000006017187 -429.413221918361 -0.000000899088 -429.413238754652 -0.000016836292 -429.413239151415 -0.000000396763 -429.413239161799 -0.000000010384 -429.413239166945 -0.000000005146 -429.413239168713 -0.000000001769 -429.413239169783 -0.000000001069 -429.413239170932 -0.000000001149 -429.413239173000 -0.000000002068 -429.413239177426 -0.000000004426 -429.413239189057 -0.000000011631 -429.413239193489 -0.000000004432 -429.413239193592 -0.000000000103 -429.413239193599 -0.000000000007 -429.413239193599 0.000000000000 -429.413239194 29 -0.0000 4.243003924018e+02 -2.269297277913e+03 7.766738920628e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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 -429.274746578230 -429.326570984478 -0.051824406247 -429.396725769062 -0.070154784584 -429.405592170293 -0.008866401231 -429.409820633116 -0.004228462823 -429.411641730168 -0.001821097052 -429.413183265845 -0.001541535677 -429.414489364394 -0.001306098548 -429.414908726130 -0.000419361736 -429.415131869488 -0.000223143358 -429.415277971949 -0.000146102461 -429.415325849312 -0.000047877362 -429.415348063829 -0.000022214517 -429.415351068886 -0.000003005057 -429.415351293896 -0.000000225010 -429.415352141444 -0.000000847549 -429.415352499458 -0.000000358013 -429.415352504402 -0.000000004944 -429.415352518893 -0.000000014491 -429.415352520607 -0.000000001714 -429.415352521738 -0.000000001131 -429.415352522948 -0.000000001210 -429.415352524938 -0.000000001990 -429.415352529657 -0.000000004719 -429.415352541295 -0.000000011637 -429.415352544317 -0.000000003022 -429.415352544380 -0.000000000063 -429.415352544383 -0.000000000003 -429.415352544 28 -0.0000 4.242880624822e+02 -2.267459029022e+03 7.757565560970e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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 -429.272252739312 -429.325062772468 -0.052810033156 -429.397319491295 -0.072256718827 -429.406484770456 -0.009165279161 -429.411033152376 -0.004548381921 -429.413029068425 -0.001995916049 -429.414741056965 -0.001711988540 -429.416174132818 -0.001433075853 -429.416642481374 -0.000468348556 -429.416898258383 -0.000255777009 -429.417042264205 -0.000144005822 -429.417077495544 -0.000035231339 -429.417081983402 -0.000004487858 -429.417076319049 0.000005664353 -429.417076656198 -0.000000337149 -429.417076666918 -0.000000010719 -429.417076673727 -0.000000006809 -429.417076676670 -0.000000002943 -429.417076679510 -0.000000002840 -429.417076683629 -0.000000004119 -429.417076695063 -0.000000011435 -429.417076709643 -0.000000014580 -429.417076714637 -0.000000004994 -429.417076714801 -0.000000000164 -429.417076714797 0.000000000004 -429.417076715 25 -0.0000 4.242818335991e+02 -2.265755117826e+03 7.749060941603e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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 -429.275009527619 -429.327549123048 -0.052539595429 -429.399053171160 -0.071504048113 -429.408130227216 -0.009077056056 -429.412570946584 -0.004440719368 -429.414514417789 -0.001943471205 -429.416155116467 -0.001640698678 -429.417530047461 -0.001374930994 -429.417979317990 -0.000449270529 -429.418219033127 -0.000239715137 -429.418362512283 -0.000143479156 -429.418399421221 -0.000036908939 -429.418411778715 -0.000012357494 -429.418413311095 -0.000001532380 -429.418413490319 -0.000000179224 -429.418431259822 -0.000017769503 -429.418431572917 -0.000000313095 -429.418431579226 -0.000000006309 -429.418431581152 -0.000000001926 -429.418431581588 -0.000000000437 -429.418431581795 -0.000000000207 -429.418431581989 -0.000000000194 -429.418431582341 -0.000000000352 -429.418431583072 -0.000000000731 -429.418431584281 -0.000000001210 -429.418431584697 -0.000000000415 -429.418431584714 -0.000000000017 -429.418431584705 0.000000000009 -429.418431585 28 -0.0000 4.242683591192e+02 -2.263654756894e+03 7.738646714061e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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 -429.274622422818 -429.327542489391 -0.052920066573 -429.400102682903 -0.072560193512 -429.409191195199 -0.009088512296 -429.413793430346 -0.004602235147 -429.415810917793 -0.002017487448 -429.417526250024 -0.001715332231 -429.418959073790 -0.001432823766 -429.419417259529 -0.000458185739 -429.419666895666 -0.000249636137 -429.419783302987 -0.000116407321 -429.419835405003 -0.000052102016 -429.419840614018 -0.000005209016 -429.419841180970 -0.000000566951 -429.419847389846 -0.000006208876 -429.419847754626 -0.000000364781 -429.419847762818 -0.000000008191 -429.419847767825 -0.000000005008 -429.419847768888 -0.000000001063 -429.419847769508 -0.000000000620 -429.419847770140 -0.000000000632 -429.419847771235 -0.000000001095 -429.419847773449 -0.000000002214 -429.419847776301 -0.000000002852 -429.419847776685 -0.000000000384 -429.419847776692 -0.000000000007 -429.419847777 26 -0.0000 4.242347373666e+02 -2.261876051698e+03 7.729921505438e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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 -429.274650898951 -429.327771006393 -0.053120107442 -429.400838979315 -0.073067972922 -429.410074533067 -0.009235553752 -429.414835917116 -0.004761384049 -429.416928398770 -0.002092481654 -429.418712924376 -0.001784525606 -429.420192207444 -0.001479283068 -429.420665957566 -0.000473750122 -429.420904607410 -0.000238649844 -429.421039094661 -0.000134487251 -429.421065134313 -0.000026039652 -429.421067338521 -0.000002204207 -429.421080670106 -0.000013331585 -429.421081033934 -0.000000363829 -429.421081041705 -0.000000007771 -429.421081046364 -0.000000004659 -429.421081047739 -0.000000001375 -429.421081048727 -0.000000000987 -429.421081050020 -0.000000001294 -429.421081053545 -0.000000003525 -429.421081058203 -0.000000004658 -429.421081059492 -0.000000001289 -429.421081059582 -0.000000000090 -429.421081059571 0.000000000011 -429.421081060 25 -0.0000 4.242507897718e+02 -2.260275680012e+03 7.721864918197e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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 -429.277296776018 -429.330112323957 -0.052815547939 -429.402520978744 -0.072408654787 -429.411546022029 -0.009025043285 -429.416174862683 -0.004628840654 -429.418196128935 -0.002021266252 -429.419897893315 -0.001701764380 -429.421317454327 -0.001419561012 -429.421775754260 -0.000458299933 -429.422013424234 -0.000237669974 -429.422151032250 -0.000137608015 -429.422183850094 -0.000032817844 -429.422188457144 -0.000004607050 -429.422197739126 -0.000009281982 -429.422198099148 -0.000000360022 -429.422198105948 -0.000000006800 -429.422198113533 -0.000000007585 -429.422198114876 -0.000000001343 -429.422198115676 -0.000000000800 -429.422198116602 -0.000000000926 -429.422198118530 -0.000000001928 -429.422198122604 -0.000000004074 -429.422198125139 -0.000000002536 -429.422198125391 -0.000000000251 -429.422198125387 0.000000000003 -429.422198125 25 -0.0000 4.242144914510e+02 -2.258160507538e+03 7.711469374174e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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 -429.277144789014 -429.330137269577 -0.052992480564 -429.403147554550 -0.073010284973 -429.412273819599 -0.009126265049 -429.417071395506 -0.004797575907 -429.419168358317 -0.002096962811 -429.420948876203 -0.001780517885 -429.422403320042 -0.001454443840 -429.422875891744 -0.000472571702 -429.423117072469 -0.000241180725 -429.423237960278 -0.000120887809 -429.423263886841 -0.000025926563 -429.423265479092 -0.000001592251 -429.423267167134 -0.000001688041 -429.423267489770 -0.000000322636 -429.423267495619 -0.000000005849 -429.423267499239 -0.000000003620 -429.423267499707 -0.000000000468 -429.423267499835 -0.000000000128 -429.423267499932 -0.000000000098 -429.423267500055 -0.000000000123 -429.423267500231 -0.000000000176 -429.423267500572 -0.000000000340 -429.423267500798 -0.000000000226 -429.423267500806 -0.000000000008 -429.423267500816 -0.000000000010 -429.423267501 26 -0.0000 4.242207904766e+02 -2.256588443659e+03 7.703597991795e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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 -429.279283564626 -429.331962902004 -0.052679337378 -429.404406855669 -0.072443953665 -429.413410411517 -0.009003555848 -429.418152237961 -0.004741826445 -429.420221856960 -0.002069618999 -429.421960851934 -0.001738994973 -429.423368502775 -0.001407650841 -429.423834727481 -0.000466224706 -429.424075272434 -0.000240544953 -429.424203906084 -0.000128633649 -429.424235472859 -0.000031566776 -429.424237931213 -0.000002458354 -429.424232050088 0.000005881125 -429.424232354496 -0.000000304408 -429.424232360437 -0.000000005941 -429.424232363265 -0.000000002828 -429.424232363647 -0.000000000382 -429.424232363759 -0.000000000112 -429.424232363838 -0.000000000080 -429.424232363946 -0.000000000108 -429.424232364095 -0.000000000149 -429.424232364438 -0.000000000343 -429.424232364717 -0.000000000279 -429.424232364736 -0.000000000019 -429.424232364739 -0.000000000003 -429.424232365 26 -0.0000 4.242031317363e+02 -2.254560869791e+03 7.693565174062e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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 -429.279444292914 -429.332267911216 -0.052823618302 -429.405089026734 -0.072821115519 -429.414116140713 -0.009027113978 -429.418950707061 -0.004834566348 -429.421062917312 -0.002112210251 -429.422830518842 -0.001767601530 -429.424237415797 -0.001406896955 -429.424708474873 -0.000471059076 -429.424947847933 -0.000239373059 -429.425074098435 -0.000126250502 -429.425098586651 -0.000024488216 -429.425100310023 -0.000001723371 -429.425090643673 0.000009666350 -429.425090940786 -0.000000297113 -429.425090948512 -0.000000007726 -429.425090950636 -0.000000002125 -429.425090951541 -0.000000000905 -429.425090952175 -0.000000000633 -429.425090953025 -0.000000000851 -429.425090955367 -0.000000002342 -429.425090959105 -0.000000003738 -429.425090961293 -0.000000002188 -429.425090961466 -0.000000000172 -429.425090961482 -0.000000000016 -429.425090961 25 0.0000 4.241961220101e+02 -2.252821142470e+03 7.684898373558e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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 -429.281554607189 -429.333965905219 -0.052411298029 -429.406075295190 -0.072109389971 -429.415053240626 -0.008977945436 -429.419845168512 -0.004791927886 -429.421924232878 -0.002079064366 -429.423644666269 -0.001720433391 -429.425033769178 -0.001389102909 -429.425499218066 -0.000465448887 -429.425732704219 -0.000233486153 -429.425860016179 -0.000127311960 -429.425889933914 -0.000029917735 -429.425892111800 -0.000002177886 -429.425890584658 0.000001527142 -429.425890869126 -0.000000284469 -429.425890876360 -0.000000007233 -429.425890878077 -0.000000001717 -429.425890878487 -0.000000000409 -429.425890878680 -0.000000000194 -429.425890878877 -0.000000000197 -429.425890879211 -0.000000000333 -429.425890879807 -0.000000000596 -429.425890880881 -0.000000001075 -429.425890881265 -0.000000000384 -429.425890881277 -0.000000000012 -429.425890881278 -0.000000000001 -429.425890881 26 -0.0000 4.241883602897e+02 -2.250985959568e+03 7.675779857835e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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 -429.281597275303 -429.334161665485 -0.052564390182 -429.406740631824 -0.072578966339 -429.415678770885 -0.008938139061 -429.420548058109 -0.004869287224 -429.422665124592 -0.002117066483 -429.424399132954 -0.001734008362 -429.425805531919 -0.001406398965 -429.426276605427 -0.000471073508 -429.426506612165 -0.000230006738 -429.426622411800 -0.000115799635 -429.426649814966 -0.000027403166 -429.426652559974 -0.000002745007 -429.426661194386 -0.000008634412 -429.426661475646 -0.000000281261 -429.426661483749 -0.000000008103 -429.426661485918 -0.000000002169 -429.426661486507 -0.000000000588 -429.426661486790 -0.000000000283 -429.426661487074 -0.000000000284 -429.426661487566 -0.000000000491 -429.426661488536 -0.000000000970 -429.426661489821 -0.000000001286 -429.426661490130 -0.000000000309 -429.426661490133 -0.000000000003 -429.426661490 25 0.0000 4.241800715922e+02 -2.249179684290e+03 7.666788991129e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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 -429.283609679888 -429.335796653860 -0.052186973972 -429.407669055343 -0.071872401483 -429.416550281358 -0.008881226015 -429.421361683833 -0.004811402475 -429.423443437079 -0.002081753246 -429.425127707119 -0.001684270040 -429.426491211192 -0.001363504073 -429.426952587958 -0.000461376766 -429.427182896465 -0.000230308507 -429.427310524586 -0.000127628122 -429.427343712645 -0.000033188058 -429.427346642816 -0.000002930171 -429.427352426743 -0.000005783927 -429.427352704385 -0.000000277642 -429.427352712129 -0.000000007744 -429.427352714022 -0.000000001893 -429.427352714401 -0.000000000379 -429.427352714517 -0.000000000117 -429.427352714607 -0.000000000090 -429.427352714729 -0.000000000122 -429.427352714899 -0.000000000170 -429.427352715281 -0.000000000382 -429.427352715689 -0.000000000408 -429.427352715721 -0.000000000032 -429.427352715717 0.000000000004 -429.427352716 26 -0.0000 4.241679572745e+02 -2.247344101777e+03 7.657674136263e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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 -429.283496145201 -429.335817932580 -0.052321787380 -429.408128230510 -0.072310297929 -429.416983889053 -0.008855658543 -429.421878467546 -0.004894578492 -429.424006871590 -0.002128404044 -429.425727637409 -0.001720765819 -429.427105543661 -0.001377906252 -429.427573433520 -0.000467889859 -429.427802694404 -0.000229260884 -429.427932943347 -0.000130248944 -429.427958177022 -0.000025233675 -429.427960319724 -0.000002142702 -429.427966124899 -0.000005805174 -429.427966418201 -0.000000293302 -429.427966427465 -0.000000009264 -429.427966430693 -0.000000003228 -429.427966432688 -0.000000001995 -429.427966434307 -0.000000001619 -429.427966437125 -0.000000002818 -429.427966445774 -0.000000008649 -429.427966454613 -0.000000008839 -429.427966456418 -0.000000001806 -429.427966456524 -0.000000000106 -429.427966456531 -0.000000000007 -429.427966457 25 0.0000 4.241699826088e+02 -2.245611550962e+03 7.649009126882e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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 -429.285736356199 -429.337598860319 -0.051862504121 -429.409013105313 -0.071414244994 -429.417792748964 -0.008779643651 -429.422597611638 -0.004804862673 -429.424671897495 -0.002074285857 -429.426328158805 -0.001656261310 -429.427643057858 -0.001314899052 -429.428093411949 -0.000450354092 -429.428328601276 -0.000235189326 -429.428464310383 -0.000135709108 -429.428497008937 -0.000032698553 -429.428501930894 -0.000004921957 -429.428502166229 -0.000000235335 -429.428505644229 -0.000003478000 -429.428505917566 -0.000000273337 -429.428505923894 -0.000000006328 -429.428505924647 -0.000000000753 -429.428505924841 -0.000000000195 -429.428505924914 -0.000000000073 -429.428505924965 -0.000000000051 -429.428505925049 -0.000000000083 -429.428505925223 -0.000000000175 -429.428505925572 -0.000000000349 -429.428505925738 -0.000000000166 -429.428505925758 -0.000000000020 -429.428505925757 0.000000000001 -429.428505926 27 -0.0000 4.241470844241e+02 -2.243728000095e+03 7.639699227158e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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 -429.285629351384 -429.337589179338 -0.051959827954 -429.409389501925 -0.071800322586 -429.418139632904 -0.008750130979 -429.423023418640 -0.004883785737 -429.425139913986 -0.002116495345 -429.426833897022 -0.001693983037 -429.428173861627 -0.001339964605 -429.428637865159 -0.000464003532 -429.428872609022 -0.000234743863 -429.428989673235 -0.000117064214 -429.429026908982 -0.000037235746 -429.429029039051 -0.000002130069 -429.429033561051 -0.000004522000 -429.429033841037 -0.000000279986 -429.429033849052 -0.000000008014 -429.429033851769 -0.000000002718 -429.429033852455 -0.000000000686 -429.429033852874 -0.000000000419 -429.429033853348 -0.000000000474 -429.429033854389 -0.000000001041 -429.429033856720 -0.000000002331 -429.429033858531 -0.000000001811 -429.429033858759 -0.000000000229 -429.429033858762 -0.000000000002 -429.429033859 25 0.0000 4.241570611148e+02 -2.242121892640e+03 7.631636794643e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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 -429.287059187405 -429.338758927784 -0.051699740378 -429.410022931041 -0.071264003257 -429.418741463303 -0.008718532262 -429.423571383894 -0.004829920591 -429.425653341120 -0.002081957226 -429.427297261197 -0.001643920077 -429.428599053415 -0.001301792219 -429.429051881320 -0.000452827905 -429.429282547649 -0.000230666329 -429.429412260229 -0.000129712580 -429.429447250043 -0.000034989814 -429.429450268945 -0.000003018902 -429.429452545252 -0.000002276307 -429.429452815058 -0.000000269806 -429.429452820280 -0.000000005222 -429.429452826257 -0.000000005977 -429.429452826861 -0.000000000604 -429.429452827138 -0.000000000277 -429.429452827392 -0.000000000254 -429.429452827719 -0.000000000327 -429.429452828355 -0.000000000636 -429.429452829590 -0.000000001235 -429.429452830167 -0.000000000577 -429.429452830198 -0.000000000031 -429.429452830193 0.000000000005 -429.429452830 26 -0.0000 4.241370818536e+02 -2.240312146299e+03 7.622672301926e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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 -429.281978915858 -429.319441755207 -0.037462839349 -429.360073682665 -0.040631927458 -429.365062727068 -0.004989044402 -429.365592149554 -0.000529422486 -429.365783152180 -0.000191002626 -429.365819936299 -0.000036784119 -429.365830234735 -0.000010298437 -429.365833063249 -0.000002828514 -429.365833860839 -0.000000797590 -429.365857591873 -0.000023731034 -429.365857937238 -0.000000345365 -429.365857957092 -0.000000019853 -429.365857966705 -0.000000009613 -429.365857970879 -0.000000004173 -429.365857972550 -0.000000001672 -429.365857973175 -0.000000000625 -429.365857973263 -0.000000000087 -429.365857973275 -0.000000000013 -429.365857973276 -0.000000000001 -429.365857973 20 0.8783 4.239874513174e+02 -2.267115075589e+03 7.758742106766e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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. 0.8783 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.290971403655 -429.327703333987 -0.036731930333 -429.366558981924 -0.038855647936 -429.371333974558 -0.004774992635 -429.371696123499 -0.000362148940 -429.371807635969 -0.000111512470 -429.371821188593 -0.000013552624 -429.371823713926 -0.000002525333 -429.371849499228 -0.000025785302 -429.371850007851 -0.000000508623 -429.371850090750 -0.000000082899 -429.371850121677 -0.000000030927 -429.371850148978 -0.000000027301 -429.371850152957 -0.000000003979 -429.371850153568 -0.000000000611 -429.371850153630 -0.000000000062 -429.371850153636 -0.000000000005 -429.371850154 17 0.9374 4.239783184845e+02 -2.266942433379e+03 7.758042600188e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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. 0.9374 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.301798823804 -429.337912569594 -0.036113745790 -429.375416856273 -0.037504286679 -429.380036812276 -0.004619956003 -429.380318561363 -0.000281749087 -429.380390183376 -0.000071622013 -429.380397701719 -0.000007518343 -429.380419903048 -0.000022201329 -429.380420353212 -0.000000450164 -429.380420447917 -0.000000094705 -429.380420492806 -0.000000044889 -429.380420500527 -0.000000007721 -429.380420504310 -0.000000003783 -429.380420504737 -0.000000000427 -429.380420504815 -0.000000000078 -429.380420504829 -0.000000000014 -429.380420504824 0.000000000005 -429.380420505 17 0.9679 4.239721589585e+02 -2.266884597785e+03 7.757821003931e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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. 0.9679 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.313786852919 -429.349268790495 -0.035481937575 -429.385493602160 -0.036224811666 -429.389980389602 -0.004486787441 -429.390213483728 -0.000233094127 -429.390262271492 -0.000048787763 -429.390267763202 -0.000005491710 -429.390291215624 -0.000023452422 -429.390291578841 -0.000000363217 -429.390291647576 -0.000000068735 -429.390291680475 -0.000000032899 -429.390291683235 -0.000000002759 -429.390291684396 -0.000000001161 -429.390291684480 -0.000000000084 -429.390291684478 0.000000000002 -429.390291684 15 0.9839 4.239658774522e+02 -2.266931951258e+03 7.758064763809e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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. 0.9839 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.326141234005 -429.360914287551 -0.034773053547 -429.395835735410 -0.034921447859 -429.400176015857 -0.004340280447 -429.400373273783 -0.000197257926 -429.400409082794 -0.000035809011 -429.400413400082 -0.000004317287 -429.400435373358 -0.000021973276 -429.400435874722 -0.000000501364 -429.400435916658 -0.000000041936 -429.400435955303 -0.000000038645 -429.400435958368 -0.000000003065 -429.400435959279 -0.000000000912 -429.400435959425 -0.000000000146 -429.400435959440 -0.000000000014 -429.400435959437 0.000000000003 -429.400435959 16 0.9930 4.239606324772e+02 -2.267091776261e+03 7.758826768927e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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. 0.9930 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.337785653375 -429.371904345439 -0.034118692065 -429.405761038387 -0.033856692948 -429.409943721238 -0.004182682851 -429.410118505298 -0.000174784060 -429.410148771713 -0.000030266415 -429.410152647712 -0.000003875999 -429.410179614664 -0.000026966951 -429.410179982289 -0.000000367625 -429.410179998654 -0.000000016365 -429.410180014808 -0.000000016154 -429.410180016164 -0.000000001356 -429.410180016431 -0.000000000266 -429.410180016461 -0.000000000030 -429.410180016467 -0.000000000006 -429.410180016 15 0.9984 4.239586941376e+02 -2.267378019032e+03 7.760178540260e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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. 0.9984 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.346733820485 -429.380791302059 -0.034057481574 -429.414746344786 -0.033955042727 -429.418836929226 -0.004090584440 -429.419020081342 -0.000183152116 -429.419051115679 -0.000031034337 -429.419055184444 -0.000004068765 -429.419104181749 -0.000048997304 -429.419104601968 -0.000000420219 -429.419104620129 -0.000000018161 -429.419104628323 -0.000000008194 -429.419104629458 -0.000000001135 -429.419104629656 -0.000000000198 -429.419104629700 -0.000000000044 -429.419104629692 0.000000000008 -429.419104630 15 1.0018 4.239622919551e+02 -2.267795190902e+03 7.762141174020e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0018 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.350545910549 -429.385874582920 -0.035328672371 -429.422433317383 -0.036558734464 -429.426572717399 -0.004139400016 -429.426817938190 -0.000245220790 -429.426855172587 -0.000037234397 -429.426859881811 -0.000004709224 -429.426920348521 -0.000060466710 -429.426920709187 -0.000000360666 -429.426920727751 -0.000000018565 -429.426920743923 -0.000000016171 -429.426920745472 -0.000000001550 -429.426920745797 -0.000000000325 -429.426920745838 -0.000000000041 -429.426920745837 0.000000000002 -429.426920746 15 1.0040 4.239733575578e+02 -2.268346381074e+03 7.764724036966e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0040 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.347833750358 -429.386043757284 -0.038210006926 -429.428618226705 -0.042574469420 -429.433032800150 -0.004414573445 -429.433421335901 -0.000388535751 -429.433468239444 -0.000046903544 -429.433473907798 -0.000005668353 -429.433533037239 -0.000059129442 -429.433533417576 -0.000000380336 -429.433533445659 -0.000000028083 -429.433533466470 -0.000000020811 -429.433533469037 -0.000000002567 -429.433533469481 -0.000000000444 -429.433533469529 -0.000000000048 -429.433533469536 -0.000000000007 -429.433533470 15 1.0055 4.239924962112e+02 -2.269019085812e+03 7.767866091094e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0055 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.340015257868 -429.381857440204 -0.041842182336 -429.433213955422 -0.051356515218 -429.438200763908 -0.004986808487 -429.438837191846 -0.000636427937 -429.438895747440 -0.000058555594 -429.438902780933 -0.000007033493 -429.438971615219 -0.000068834286 -429.438972021435 -0.000000406216 -429.438972055771 -0.000000034335 -429.438972078027 -0.000000022256 -429.438972081338 -0.000000003311 -429.438972081848 -0.000000000510 -429.438972081902 -0.000000000054 -429.438972081908 -0.000000000006 -429.438972082 15 1.0065 4.240189167072e+02 -2.269769756702e+03 7.771357435996e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0065 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.330867883687 -429.375631044216 -0.044763160529 -429.436352709910 -0.060721665694 -429.442212065472 -0.005859355562 -429.443199862900 -0.000987797428 -429.443271976037 -0.000072113137 -429.443280664897 -0.000008688860 -429.443282081032 -0.000001416135 -429.443358310966 -0.000076229934 -429.443358654709 -0.000000343743 -429.443358667942 -0.000000013233 -429.443358675618 -0.000000007677 -429.443358676431 -0.000000000813 -429.443358676551 -0.000000000120 -429.443358676580 -0.000000000029 -429.443358676580 -0.000000000000 -429.443358677 16 1.0071 4.240493189967e+02 -2.270513440127e+03 7.774796011286e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0071 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.322567502122 -429.368926256416 -0.046358754294 -429.438186616892 -0.069260360476 -429.445244425040 -0.007057808148 -429.446695984013 -0.001451558973 -429.446784675848 -0.000088691835 -429.446795144919 -0.000010469071 -429.446796945206 -0.000001800287 -429.446875287529 -0.000078342323 -429.446875633149 -0.000000345619 -429.446875649197 -0.000000016048 -429.446875657453 -0.000000008256 -429.446875658726 -0.000000001273 -429.446875658891 -0.000000000165 -429.446875658915 -0.000000000024 -429.446875658915 -0.000000000000 -429.446875659 16 1.0076 4.240796410413e+02 -2.271134341097e+03 7.777628477310e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0076 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.315529585738 -429.362165123566 -0.046635537827 -429.438701980090 -0.076536856525 -429.447393346522 -0.008691366432 -429.449472947297 -0.002079600775 -429.449584162550 -0.000111215253 -429.449596662706 -0.000012500155 -429.449599066635 -0.000002403929 -429.449668764597 -0.000069697962 -429.449669108024 -0.000000343427 -429.449669125195 -0.000000017171 -429.449669133721 -0.000000008526 -429.449669135193 -0.000000001472 -429.449669135370 -0.000000000177 -429.449669135393 -0.000000000023 -429.449669135397 -0.000000000005 -429.449669135 16 1.0079 4.241026566043e+02 -2.271487442760e+03 7.779170955450e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0079 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.309743365023 -429.355533698959 -0.045790333936 -429.437761202892 -0.082227503933 -429.448663132733 -0.010901929841 -429.451604290094 -0.002941157361 -429.451749958745 -0.000145668652 -429.451765410144 -0.000015451399 -429.451768696420 -0.000003286275 -429.451832826410 -0.000064129990 -429.451833168596 -0.000000342186 -429.451833186620 -0.000000018023 -429.451833195217 -0.000000008597 -429.451833196811 -0.000000001594 -429.451833196993 -0.000000000182 -429.451833197018 -0.000000000025 -429.451833197012 0.000000000006 -429.451833197 16 1.0081 4.241236635571e+02 -2.271564186766e+03 7.779351842177e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0081 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.305516419779 -429.349571116812 -0.044054697034 -429.435145038785 -0.085573921973 -429.448972226846 -0.013827188061 -429.453080523160 -0.004108296313 -429.453295412020 -0.000214888860 -429.453316647479 -0.000021235459 -429.453321134277 -0.000004486798 -429.453378768963 -0.000057634686 -429.453379113921 -0.000000344958 -429.453379134045 -0.000000020124 -429.453379143001 -0.000000008956 -429.453379144978 -0.000000001977 -429.453379145159 -0.000000000181 -429.453379145195 -0.000000000036 -429.453379145191 0.000000000003 -429.453379145 16 1.0083 4.241159092801e+02 -2.271062422954e+03 7.776826703586e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0083 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.301946950445 -429.343962069840 -0.042015119396 -429.430780924188 -0.086818854348 -429.448318030419 -0.017537106231 -429.453999713235 -0.005681682816 -429.454363171325 -0.000363458091 -429.454396726307 -0.000033554982 -429.454402560460 -0.000005834153 -429.454456794889 -0.000054234428 -429.454457164076 -0.000000369187 -429.454457191178 -0.000000027102 -429.454457200729 -0.000000009551 -429.454457203764 -0.000000003035 -429.454457203996 -0.000000000232 -429.454457204028 -0.000000000032 -429.454457204027 0.000000000001 -429.454457204 16 1.0085 4.241521584298e+02 -2.270808644689e+03 7.775315299884e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0085 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.301781429589 -429.342692622511 -0.040911192922 -429.428713222971 -0.086020600460 -429.448481102230 -0.019767879259 -429.454916454015 -0.006435351785 -429.455495162246 -0.000578708231 -429.455539268404 -0.000044106158 -429.455545207514 -0.000005939110 -429.455546685414 -0.000001477900 -429.455599840125 -0.000053154711 -429.455600146067 -0.000000305942 -429.455600155683 -0.000000009616 -429.455600160600 -0.000000004917 -429.455600161043 -0.000000000443 -429.455600161118 -0.000000000075 -429.455600161136 -0.000000000018 -429.455600161138 -0.000000000002 -429.455600161 17 1.0086 4.241187538042e+02 -2.269759118285e+03 7.770230062894e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0086 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.299915191802 -429.338742456169 -0.038827264368 -429.421863920897 -0.083121464727 -429.446599877278 -0.024735956381 -429.454977992478 -0.008378115200 -429.456260088824 -0.001282096347 -429.456336616219 -0.000076527395 -429.456343108244 -0.000006492025 -429.456346246268 -0.000003138024 -429.456403173577 -0.000056927309 -429.456403500859 -0.000000327283 -429.456403514105 -0.000000013245 -429.456403522002 -0.000000007898 -429.456403522666 -0.000000000664 -429.456403522807 -0.000000000141 -429.456403522827 -0.000000000020 -429.456403522831 -0.000000000004 -429.456403523 17 1.0087 4.241204802861e+02 -2.268708639556e+03 7.764964727379e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0087 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.300072961688 -429.338146443013 -0.038073481325 -429.419235212030 -0.081088769017 -429.446099081625 -0.026863869596 -429.455105198141 -0.009006116516 -429.456864378534 -0.001759180393 -429.456954052226 -0.000089673693 -429.456960472775 -0.000006420549 -429.456964453308 -0.000003980532 -429.457020433233 -0.000055979925 -429.457020751976 -0.000000318743 -429.457020765468 -0.000000013492 -429.457020774524 -0.000000009056 -429.457020775254 -0.000000000730 -429.457020775429 -0.000000000175 -429.457020775455 -0.000000000026 -429.457020775455 0.000000000000 -429.457020775 17 1.0088 4.241027088208e+02 -2.267635527364e+03 7.759711497092e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0088 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.300277999474 -429.337678337029 -0.037400337555 -429.416616433405 -0.078938096376 -429.445605577253 -0.028989143849 -429.455238572422 -0.009632995169 -429.457521691130 -0.002283118708 -429.457624459044 -0.000102767914 -429.457630665108 -0.000006206064 -429.457635375746 -0.000004710638 -429.457692188251 -0.000056812505 -429.457692509105 -0.000000320854 -429.457692523593 -0.000000014487 -429.457692533570 -0.000000009978 -429.457692534326 -0.000000000756 -429.457692534509 -0.000000000183 -429.457692534531 -0.000000000022 -429.457692534538 -0.000000000007 -429.457692535 17 1.0089 4.240961260220e+02 -2.266737770761e+03 7.755276762888e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0089 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.299215604450 -429.334911636277 -0.035696031827 -429.405627180289 -0.070715544012 -429.441277769729 -0.035650589440 -429.453243237630 -0.011965467901 -429.458015510846 -0.004772273216 -429.458148630298 -0.000133119453 -429.458156636387 -0.000008006089 -429.458163924145 -0.000007287758 -429.458228865328 -0.000064941183 -429.458229195332 -0.000000330004 -429.458229215218 -0.000000019886 -429.458229228589 -0.000000013371 -429.458229229772 -0.000000001183 -429.458229230050 -0.000000000277 -429.458229230093 -0.000000000043 -429.458229230091 0.000000000002 -429.458229230 17 1.0091 4.240767134741e+02 -2.265613534124e+03 7.749787106935e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0091 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.300528306888 -429.336726544408 -0.036198237521 -429.410466680244 -0.073740135836 -429.443961325410 -0.033494645166 -429.454858519188 -0.010897193778 -429.458407238858 -0.003548719670 -429.458525530172 -0.000118291314 -429.458532225021 -0.000006694849 -429.458538311994 -0.000006086972 -429.458605823214 -0.000067511221 -429.458606139783 -0.000000316568 -429.458606156040 -0.000000016258 -429.458606167784 -0.000000011744 -429.458606168680 -0.000000000896 -429.458606168896 -0.000000000216 -429.458606168929 -0.000000000033 -429.458606168933 -0.000000000004 -429.458606169 17 1.0090 4.240844413376e+02 -2.264911963853e+03 7.746216962093e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0090 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.299702200940 -429.334488461229 -0.034786260289 -429.399070259061 -0.064581797832 -429.438755687823 -0.039685428762 -429.452303334840 -0.013547647017 -429.458840043848 -0.006536709008 -429.458961245561 -0.000121201713 -429.458971498237 -0.000010252676 -429.458980218434 -0.000008720197 -429.459055340996 -0.000075122561 -429.459055681677 -0.000000340681 -429.459055705916 -0.000000024239 -429.459055721362 -0.000000015446 -429.459055722987 -0.000000001625 -429.459055723339 -0.000000000352 -429.459055723376 -0.000000000037 -429.459055723381 -0.000000000005 -429.459055723 17 1.0092 4.240583463811e+02 -2.264136921157e+03 7.742526287057e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0092 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.299943866385 -429.334372273778 -0.034428407393 -429.396566526084 -0.062194252307 -429.437821643164 -0.041255117080 -429.452103631474 -0.014281988309 -429.459305920729 -0.007202289255 -429.459415833019 -0.000109912290 -429.459427432798 -0.000011599779 -429.459436635999 -0.000009203201 -429.459523993190 -0.000087357191 -429.459524347622 -0.000000354432 -429.459524375013 -0.000000027390 -429.459524391504 -0.000000016492 -429.459524393460 -0.000000001956 -429.459524393883 -0.000000000423 -429.459524393923 -0.000000000040 -429.459524393916 0.000000000007 -429.459524394 17 1.0091 4.240612984025e+02 -2.263330952145e+03 7.738455225599e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0091 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.299958369660 -429.333677360548 -0.033718990887 -429.388514385408 -0.054837024860 -429.433630750508 -0.045116365100 -429.450410501316 -0.016779750809 -429.459705423568 -0.009294922252 -429.459798082023 -0.000092658454 -429.459815546350 -0.000017464328 -429.459826932863 -0.000011386513 -429.459914965235 -0.000088032371 -429.459915358760 -0.000000393525 -429.459915397296 -0.000000038536 -429.459915418215 -0.000000020919 -429.459915421043 -0.000000002829 -429.459915421645 -0.000000000602 -429.459915421671 -0.000000000026 -429.459915421681 -0.000000000010 -429.459915422 17 1.0092 4.240516859741e+02 -2.262805190442e+03 7.735864278667e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0092 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 0.000 116.459 -0.687 118.998 -1.248 1.517 117.377 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 C C C C 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 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 0.00487 -0.20186 0.04275 -0.07284 -0.00121 -0.00023 0.01386 0.01360 -0.01404 -0.00164 0.00084 -0.00011 -0.03609 0.08051 0.01542 0.21186 -0.00361 -0.00003 0.00522 0.00152 -0.00010 0.00070 -0.04084 -0.01247 0.00004 -0.00007 -0.00016 0.02375 0.01334 2.73780 -113.46298 24.03175 -40.94203 -2.70905 -0.52156 30.97506 30.39249 -31.37304 -3.66131 1.88619 -0.23672 -20.28736 45.25394 8.66825 119.08568 -2.02721 -0.06881 11.66095 0.85399 -0.21948 1.57531 -22.95653 -27.87506 0.08322 -0.16197 -0.35612 53.09030 29.80706 0.97692 -40.48641 8.57513 -14.60914 -0.96666 -0.18611 11.05267 10.84480 -11.19468 -1.30645 0.67304 -0.08447 -7.23903 16.14773 3.09305 42.49273 -0.72336 -0.02455 4.16092 0.30472 -0.07831 0.56211 -8.19146 -9.94652 0.02970 -0.05779 -0.12707 18.94394 10.63590 0.91323 -37.84718 8.01613 -13.65679 -0.90364 -0.17397 10.33217 10.13784 -10.46492 -1.22128 0.62916 -0.07896 -6.76713 15.09509 2.89142 39.72271 -0.67620 -0.02295 3.88967 0.28486 -0.07321 0.52547 -7.65747 -9.29812 0.02776 -0.05403 -0.11879 17.70902 9.94256 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 0.004589 -0.962407 -0.002230 -0.048870 -0.010399 -0.007458 0.009203 0.006303 0.010585 0.007858 0.010053 0.004342 -0.010937 -0.031160 0.000153 -0.417017 -0.001420 -0.011834 -0.004871 -0.002877 -0.009844 -0.005603 0.009936 -0.035703 0.001145 -0.000691 0.001788 0.009417 0.012611 0.007102 0.519126 0.012733 0.029657 0.003462 0.002716 -0.017236 -0.055732 0.008001 0.001247 -0.007651 0.003297 0.012394 0.059896 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