Gaussian 16 5-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 32 32 (5D, 7F) def2SVP 172.1385 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;29;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;27;28;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1152,-1.2139,-.9406;-.9344,.0164,-.0181;-1.12,-.1638,1.5135;-2.6638,-.2155,1.5049;-1.1801,1.4288,-.6024;-2.7247,1.3744,-.5824;-2.7002,-.0291,-.0044;-2.6628,-1.2346,-.9251;-.6425,-2.1088,-.5089;-.6616,-1.0497,-1.9299;-.642,-1.0815,1.8862;-.6885,.6849,2.0657;-3.0918,-1.1729,1.838;-3.159,.5939,2.0621;-.7469,1.5396,-1.6079;-.7379,2.2025,.0444;-3.197,1.4336,-1.5741;-3.205,2.1162,.073;-3.1334,-1.0555,-1.9033;-3.1079,-2.1415,-.4892;1.1427,.0477,.0057;1.7701,1.2306,-.1593;1.7369,-1.1349,.2407;3.1865,1.1367,.353;1.4822,2.0055,-.872;1.3138,-1.9448,.8407;3.2119,.9946,1.4506;3.7884,2.0191,.0976;3.2025,-1.2137,-.1485;3.7094,-1.7867,.6554;3.372,-1.7613,-1.0914;3.8139,.0423,-.3073; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9750366.1.houk_pod_xgold.q/Gau-13596.inp" -scrdir="/work/9750366.1.houk_pod_xgold.q/" nproc=12 mem=24GB #p uwb97xd guess=(mix,always) def2svp irc=(LQA,calcfc,maxpoints=25) 1/10=4,18=10,26=3,38=1,42=25,44=3,45=2,172=1/1,23 2/12=2,17=6,18=5,29=1,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/10=4,18=10,26=3,42=25,44=3,45=2/23(2) 2/29=1/2 99/5=20/99 2/29=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 7/10=1,25=1/1,2,3,16 1/18=10,26=3,42=25,44=3,45=2/23(-8) 2/29=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/5=20,9=1/99 L-TS-cyclohexadiene-O-2-fo_tight_redo_irc 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 12 12 12 12 1 1 1 1 12 1 1 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 1 1 1 0 1 1 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Maximum points per path 25 Step size 0.100 bohr Integration scheme LQA Initial Hessian CalcFC Hessian evaluation All updating Hessian updating method Bofill 0.10000e-02 0.10000e-05 F 32 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. -10.30657 -10.30564 -10.30478 -10.30348 -10.30343 -10.30301 -10.29851 -10.28427 -10.27779 -1.11381 -1.00282 -0.88619 -0.85896 -0.85841 -0.83856 -0.80372 -0.71759 -0.70293 -0.70140 -0.69296 -0.68905 -0.58797 -0.58311 -0.57994 -0.57531 -0.55307 -0.54959 -0.53737 -0.51877 -0.51471 -0.51440 -0.50338 -0.48872 -0.47492 -0.47286 -0.47179 -0.44440 -0.42992 -0.42536 -0.41657 -0.39278 -0.38012 -0.37928 -0.33801 -0.33109 -0.31821 -0.23166 0.00331 0.12035 0.12899 0.13669 0.14031 0.14588 0.16666 0.17139 0.17457 0.18589 0.18749 0.19334 0.20162 0.21141 0.21674 0.22334 0.23017 0.24166 0.24943 0.25198 0.27250 0.28713 0.29430 0.29886 0.30535 0.30672 0.31075 0.31703 0.32286 0.36077 0.37814 0.38870 0.43082 0.43513 0.44064 0.45156 0.45368 0.46806 0.49379 0.50958 0.53069 0.54510 0.56517 0.56697 0.56702 0.57849 0.59669 0.59891 0.61936 0.62562 0.63327 0.64367 0.65194 0.65838 0.67611 0.67889 0.68318 0.68643 0.70254 0.71017 0.72293 0.72522 0.73123 0.73254 0.73677 0.74208 0.74273 0.74628 0.75665 0.75973 0.76604 0.77371 0.77663 0.78293 0.78635 0.79068 0.79655 0.80811 0.81865 0.82754 0.82832 0.83936 0.85548 0.85947 0.86617 0.88020 0.89355 0.91109 0.92672 0.94113 0.96839 0.98473 1.00190 1.02060 1.06736 1.09392 1.12130 1.14697 1.15532 1.17206 1.21664 1.24229 1.25428 1.27864 1.28537 1.29914 1.30505 1.31176 1.35681 1.37611 1.39984 1.42579 1.44161 1.48044 1.53343 1.54816 1.56754 1.57011 1.59385 1.61921 1.62554 1.65000 1.66093 1.67604 1.69677 1.70293 1.71707 1.74354 1.75324 1.76941 1.78536 1.79221 1.80809 1.80933 1.81960 1.82580 1.83410 1.84636 1.84837 1.85419 1.88974 1.89376 1.89682 1.89984 1.90458 1.90968 1.91369 1.91772 1.93054 1.93611 1.95320 1.96627 1.96995 1.97770 1.98747 1.99078 1.99524 2.00826 2.02766 2.03461 2.04972 2.06501 2.07233 2.09272 2.11301 2.12799 2.13359 2.13671 2.14874 2.16466 2.17086 2.18564 2.19400 2.20132 2.21009 2.23713 2.25940 2.29832 2.31264 2.33590 2.34522 2.35177 2.37733 2.38576 2.39559 2.40598 2.41855 2.42242 2.43257 2.45653 2.46793 2.48205 2.53512 2.53541 2.55366 2.57011 2.62755 2.64891 2.66030 2.66926 2.69718 2.70567 2.74153 2.76438 2.80766 2.81257 2.82244 2.85962 2.87052 2.89967 2.92285 2.93038 2.94593 2.95471 2.95844 2.97508 2.97741 2.99635 3.01470 3.02071 3.02819 3.04064 3.04861 3.05484 3.12519 3.13674 3.15180 3.18201 3.22097 3.22624 3.23580 3.30358 3.48143 3.59343 -19.24234 -10.33675 -10.33397 -10.32226 -10.31388 -10.30584 -10.30497 -10.30406 -10.30383 -10.30378 -10.30335 -10.29424 -10.28723 -10.28109 -1.11559 -0.99807 -0.88687 -0.85788 -0.85722 -0.84166 -0.80194 -0.72147 -0.70133 -0.70074 -0.69433 -0.68515 -0.58951 -0.58218 -0.57963 -0.57363 -0.55478 -0.54882 -0.53664 -0.51635 -0.51339 -0.51285 -0.50313 -0.48987 -0.47519 -0.47353 -0.47155 -0.44549 -0.42910 -0.42467 -0.41634 -0.39452 -0.37841 -0.37762 -0.34525 -0.33204 -0.31547 -0.23578 0.00896 0.11828 0.12562 0.13746 0.14063 0.14808 0.16789 0.17354 0.17481 0.18615 0.18786 0.19383 0.20257 0.21182 0.21744 0.22353 0.22983 0.24152 0.24958 0.25183 0.27195 0.28717 0.29409 0.29986 0.30584 0.30753 0.31107 0.31715 0.32204 0.35867 0.37825 0.38968 0.43144 0.43497 0.44083 0.45204 0.45425 0.46800 0.49265 0.51280 0.53197 0.54537 0.56334 0.56669 0.56830 0.57865 0.59524 0.59821 0.61945 0.62224 0.63342 0.64170 0.65485 0.65975 0.67661 0.67873 0.68378 0.68720 0.70170 0.71011 0.72131 0.72573 0.73118 0.73246 0.73641 0.74172 0.74218 0.74608 0.75629 0.75997 0.76629 0.77379 0.77644 0.78306 0.78597 0.78989 0.79589 0.80826 0.81749 0.82721 0.82846 0.84037 0.85709 0.86135 0.86721 0.88061 0.89314 0.91124 0.92630 0.94170 0.96867 0.98524 1.00206 1.02023 1.06592 1.09334 1.12135 1.14845 1.15505 1.17327 1.21901 1.24201 1.25779 1.28190 1.28583 1.29887 1.30684 1.31164 1.35691 1.37604 1.40014 1.42542 1.44189 1.48058 1.53212 1.54786 1.56795 1.57051 1.59319 1.62013 1.62511 1.65154 1.66114 1.67765 1.69783 1.70425 1.71666 1.74278 1.75112 1.76939 1.78488 1.79239 1.80835 1.80964 1.82003 1.82690 1.83426 1.84490 1.84862 1.85363 1.88991 1.89406 1.89688 1.89992 1.90463 1.90979 1.91414 1.91669 1.93121 1.93686 1.95299 1.96608 1.96928 1.97756 1.98742 1.99081 1.99607 2.00861 2.02678 2.03473 2.05171 2.06363 2.07225 2.09300 2.11422 2.12826 2.13306 2.13749 2.14850 2.16421 2.17367 2.18678 2.19395 2.20362 2.21055 2.23534 2.25956 2.29873 2.31330 2.33310 2.34554 2.35145 2.37704 2.38642 2.39611 2.40525 2.41975 2.42331 2.43459 2.45679 2.46788 2.48110 2.53199 2.53540 2.55306 2.57130 2.62583 2.64920 2.65901 2.66842 2.69795 2.70621 2.74081 2.76538 2.80781 2.81379 2.82356 2.86031 2.86932 2.89873 2.92352 2.93137 2.94702 2.95543 2.95946 2.97393 2.97765 2.99711 3.01414 3.02094 3.02827 3.04165 3.04943 3.05481 3.12490 3.13715 3.15212 3.18077 3.22141 3.22688 3.23656 3.30280 3.48074 3.59248 -3.0401 -0.3122 0.5308 3.1018 -92.5009 -81.2304 -84.5587 -0.7857 2.6451 -1.0181 -6.4043 4.8663 1.5380 -0.7857 2.6451 -1.0181 -28.2241 -1.6719 -4.8861 12.5202 -1.1846 10.1629 0.3787 0.5476 1.4263 0.1168 -3198.4809 -678.4766 -460.8508 -4.5387 38.8709 5.1966 -8.2259 2.2562 0.2063 -560.5711 -564.2612 -188.4011 4.4128 -11.0946 -5.4205 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;29;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;27;28;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0989,-1.1263,-.9036;-.565,.0254,-.0198;-1.0916,-.1759,1.4213;-2.6855,-.2112,1.4271;-1.1537,1.3476,-.5564;-2.7453,1.2889,-.5496;-3.0551,-.0382,.0105;-2.6905,-1.1642,-.8674;-.7145,-2.0929,-.5529;-.746,-.9943,-1.9377;-.6955,-1.1134,1.8394;-.7288,.6438,2.0598;-3.0369,-1.1717,1.8318;-3.0751,.6008,2.0589;-.7867,1.5416,-1.5756;-.8334,2.1869,.0761;-3.1298,1.4047,-1.5735;-3.144,2.1053,.0701;-3.0923,-1.0432,-1.884;-3.0317,-2.1301,-.4665;.9584,.0414,.0063;1.6911,1.2229,-.0423;1.6687,-1.1471,.1566;3.1583,1.1491,.2288;1.2241,2.2013,-.1906;1.1587,-2.1018,.3331;3.3378,1.1444,1.3269;3.6905,2.02,-.1757;3.1583,-1.1999,.0329;3.6054,-1.5722,.9887;3.4473,-1.9403,-.7389;3.752,.0103,-.3522; 0.000000 1.546764 0.000000 2.511704 1.547553 0.000000 2.964286 2.578081 1.594287 0.000000 2.498720 1.543607 2.497248 2.951377 0.000000 2.944340 2.575075 2.960552 2.482230 1.592665 0.000000 2.417938 2.491168 2.421712 1.474223 2.420139 1.473406 0.000000 1.592456 2.579017 2.961656 2.484554 2.960969 2.474201 1.473626 0.000000 1.097745 2.189460 2.777570 3.368394 3.468408 3.944699 3.165072 2.205852 0.000000 1.100580 2.179591 3.474516 3.961921 2.749285 3.337202 3.168857 2.226067 1.767901 0.000000 2.772537 2.184223 1.100297 2.223486 3.465027 3.959811 3.173102 3.362910 2.585156 3.779309 0.000000 3.471577 2.175825 1.100504 2.227081 2.742326 3.360253 3.174310 3.960470 3.783654 4.320122 1.771295 0.000000 3.352611 3.312365 2.223507 1.099820 3.949188 3.436612 2.145224 2.721301 3.453790 4.414543 2.342057 2.945311 0.000000 3.957836 3.309508 2.223455 1.100142 3.329976 2.717779 2.145811 3.438939 4.432817 4.892993 2.940911 2.346610 1.787406 0.000000 2.768961 2.183737 3.467681 3.961670 1.100561 2.225499 3.187123 3.383463 3.776412 2.562006 4.326704 3.745114 4.902640 4.396755 0.000000 3.465163 2.180195 2.731122 3.317629 1.098674 2.203030 3.145067 3.945719 4.327389 3.765997 3.744370 2.515384 4.383785 3.387047 1.773873 0.000000 3.313518 3.300732 3.952420 3.436948 2.223196 1.099838 2.144015 2.700178 4.371329 3.401521 4.890272 4.420928 4.271108 3.720685 2.347118 2.933685 0.000000 3.946379 3.314481 3.352918 2.723621 2.219901 1.099788 2.146167 3.431356 4.890358 4.403321 4.414273 3.453712 3.722020 2.494668 2.929723 2.312119 1.786753 0.000000 2.223007 3.317288 3.959812 3.438186 3.352077 2.709188 2.144895 1.099793 2.920168 2.347426 4.428662 4.897483 3.718374 4.271919 3.477450 4.402057 2.467829 3.705969 0.000000 2.221370 3.306153 3.338721 2.718077 3.953378 3.431983 2.145742 1.100044 2.319100 2.945978 3.436395 4.402292 2.490152 3.719905 4.444350 4.874782 3.705404 4.270741 1.787209 0.000000 2.534516 1.523622 2.500382 3.919221 2.546305 3.947454 4.014276 3.940930 2.768869 2.785088 2.725666 2.725113 4.556927 4.560081 2.792579 2.796097 4.589935 4.592753 4.599735 4.567257 0.000000 3.747615 2.554277 3.441284 4.834328 2.893600 4.465803 4.911196 5.057403 4.128246 3.801043 3.833458 3.257350 5.621367 5.245776 2.931221 2.704848 5.061490 4.916285 5.604289 5.807557 1.391117 0.000000 2.963769 2.528831 3.187809 4.631318 3.833766 5.090779 4.854417 4.477858 2.660400 3.200011 2.902172 3.546482 4.994899 5.401574 4.032219 4.169176 5.703543 5.809287 5.180907 4.842363 1.392719 2.378427 0.000000 4.958180 3.897085 4.608671 6.118569 4.387428 5.956338 6.329622 6.384466 5.110847 4.952920 4.750325 4.326428 6.807048 6.519565 4.355770 4.127185 6.546271 6.376439 6.952713 7.039413 2.473116 1.493854 2.738032 0.000000 4.120393 2.822145 3.689442 4.870575 2.552806 4.088721 4.834015 5.206605 4.725450 4.140720 4.335140 3.362160 5.798514 5.109247 2.529172 2.074743 4.637188 4.376979 5.659147 6.078600 2.185071 1.094225 3.395568 2.241426 0.000000 2.752728 2.760499 3.155499 4.421393 4.246950 5.245653 4.703021 4.139576 2.072174 3.163970 2.585326 3.752653 4.551207 5.311013 4.549994 4.735712 5.858468 6.023457 4.909852 4.266077 2.177220 3.387944 1.096721 3.818141 4.335356 0.000000 5.460412 4.277607 4.623027 6.174843 4.874675 6.367647 6.633372 6.818035 5.516885 5.648867 4.650683 4.162411 6.801186 6.477386 5.059077 4.477754 7.092999 6.672159 7.512829 7.383128 2.936429 2.143062 3.067060 1.112760 2.808499 4.034199 0.000000 5.776481 4.702347 5.499242 6.942739 4.905524 6.488029 7.055140 7.164854 6.038463 5.645668 5.754728 5.140275 7.711988 7.265037 4.715306 4.533993 6.989242 6.839542 7.636008 7.905498 3.378286 2.156606 3.772104 1.097847 2.473136 4.864024 1.774515 0.000000 4.359554 3.920001 4.586718 6.088602 5.042825 6.433146 6.321090 5.917731 4.017357 4.378195 4.257104 4.755749 6.451081 6.797174 5.066147 5.234987 6.993141 7.116503 6.539757 6.279380 2.526081 2.833392 1.495637 2.357178 3.919046 2.214064 2.683788 3.270239 0.000000 5.090194 4.578355 4.919244 6.451364 5.793248 7.133279 6.904540 6.576462 4.616244 5.275649 4.408221 4.984321 6.707537 7.106049 5.963402 5.887786 7.796782 7.740976 7.306952 6.817671 3.252012 3.541183 2.150350 2.860580 4.615232 2.587860 2.750626 3.777130 1.119002 0.000000 4.621442 4.525388 5.327441 6.729992 5.657989 6.986547 6.816250 6.188010 4.168806 4.462729 4.949207 5.652453 7.017386 7.538306 5.545324 6.001802 7.425893 7.776052 6.699455 6.487549 3.267608 3.684437 2.143491 3.250258 4.732413 2.532452 3.714146 4.007476 1.107832 1.773423 0.000000 5.012676 4.329742 5.161475 6.682559 5.088806 6.624832 6.816942 6.568890 4.941020 4.873892 5.083968 5.128058 7.228797 7.264341 4.943788 5.093743 7.127036 7.219583 7.092285 7.114299 2.816715 2.411143 2.436940 1.409568 3.349116 3.414129 2.068167 2.018332 1.401946 2.079405 2.011740 0.000000 1.6859632 0.4242728 0.3973442 Grimme-D2 -0.0270288491 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= 299 299 299 299 299 MxSgAt= 32 MxSgA2= 32. 0 forward 172.1385 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;29;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;27;28;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1152,-1.2139,-.9406;-.9344,.0164,-.0181;-1.12,-.1638,1.5135;-2.6638,-.2155,1.5049;-1.1801,1.4288,-.6024;-2.7247,1.3744,-.5824;-2.7002,-.0291,-.0044;-2.6628,-1.2346,-.9251;-.6425,-2.1088,-.5089;-.6616,-1.0497,-1.9299;-.642,-1.0815,1.8862;-.6885,.6849,2.0657;-3.0918,-1.1729,1.838;-3.159,.5939,2.0621;-.7469,1.5396,-1.6079;-.7379,2.2025,.0444;-3.197,1.4336,-1.5741;-3.205,2.1162,.073;-3.1334,-1.0555,-1.9033;-3.1079,-2.1415,-.4892;1.1427,.0477,.0057;1.7701,1.2306,-.1593;1.7369,-1.1349,.2407;3.1865,1.1367,.353;1.4822,2.0055,-.872;1.3138,-1.9448,.8407;3.2119,.9946,1.4506;3.7884,2.0191,.0976;3.2025,-1.2137,-.1485;3.7094,-1.7867,.6554;3.372,-1.7613,-1.0914;3.8139,.0423,-.3073; 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;29;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;27;28;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1152,-1.2139,-.9406;-.9344,.0165,-.0181;-1.12,-.1638,1.5135;-2.6638,-.2155,1.5049;-1.1801,1.4288,-.6024;-2.7247,1.3744,-.5824;-2.7002,-.0291,-.0044;-2.6628,-1.2346,-.9251;-.6425,-2.1088,-.5089;-.6616,-1.0497,-1.9299;-.642,-1.0815,1.8862;-.6884,.6849,2.0657;-3.0918,-1.1729,1.838;-3.159,.5939,2.0621;-.7469,1.5396,-1.6079;-.7379,2.2025,.0444;-3.197,1.4336,-1.5741;-3.205,2.1162,.073;-3.1334,-1.0555,-1.9033;-3.1079,-2.1415,-.4892;1.1427,.0477,.0057;1.7701,1.2306,-.1593;1.7369,-1.1349,.2407;3.1865,1.1367,.353;1.4822,2.0055,-.8721;1.3138,-1.9448,.8407;3.2119,.9946,1.4506;3.7884,2.0191,.0976;3.2025,-1.2137,-.1485;3.7094,-1.7867,.6554;3.372,-1.7613,-1.0914;3.8139,.0423,-.3073; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0270474830 1 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;29;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;27;28;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1466,-1.2183,-.9365;-.9975,.0129,-.0128;-1.1514,-.1668,1.5211;-2.6957,-.2184,1.5127;-1.2118,1.4282,-.5979;-2.7569,1.374,-.5779;-2.7131,-.0312,.0006;-2.6949,-1.2392,-.9212;-.6715,-2.1116,-.5034;-.6911,-1.0536,-1.925;-.6723,-1.0842,1.893;-.7181,.6822,2.0719;-3.1256,-1.1755,1.8444;-3.193,.5908,2.0685;-.7772,1.5384,-1.6029;-.767,2.1999,.0501;-3.231,1.4317,-1.5689;-3.2391,2.1144,.0777;-3.1674,-1.0591,-1.8982;-3.1419,-2.1449,-.4847;1.1298,.0456,.0119;1.7348,1.2279,-.1539;1.7014,-1.138,.2457;3.154,1.134,.3608;1.4572,1.9921,-.8819;1.2872,-1.9378,.8645;3.1809,.9915,1.4575;3.7543,2.0164,.102;3.1705,-1.2164,-.1463;3.6699,-1.7877,.6629;3.3456,-1.7634,-1.0877;3.7813,.0398,-.3017; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0270621066 2 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;29;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;27;28;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1455,-1.2206,-.9383;-1.031,.0121,-.0127;-1.15,-.167,1.5238;-2.6959,-.2187,1.5151;-1.2109,1.4308,-.599;-2.7574,1.3762,-.5789;-2.6976,-.0308,.0006;-2.6951,-1.2412,-.9227;-.6694,-2.1122,-.5036;-.6879,-1.0547,-1.9254;-.6693,-1.0843,1.8941;-.7152,.682,2.0729;-3.127,-1.1755,1.8459;-3.1945,.5904,2.07;-.7742,1.5397,-1.6033;-.7649,2.2005,.0499;-3.233,1.4329,-1.5692;-3.2409,2.1156,.0769;-3.1693,-1.0603,-1.8989;-3.1436,-2.1459,-.4857;1.1486,.0458,.0128;1.7339,1.229,-.1547;1.6998,-1.1397,.2458;3.154,1.1342,.3631;1.461,1.9832,-.8944;1.2897,-1.929,.8799;3.1809,.992,1.4594;3.7536,2.0164,.1022;3.1704,-1.2168,-.1493;3.6644,-1.7861,.6642;3.3497,-1.7635,-1.0895;3.7801,.0401,-.3014; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0270657629 3 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;29;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;27;28;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1442,-1.2234,-.9405;-1.067,.0112,-.0125;-1.1478,-.1673,1.5267;-2.6967,-.2191,1.5179;-1.2097,1.434,-.6005;-2.7583,1.3788,-.5803;-2.6879,-.0304,.0011;-2.6957,-1.2433,-.9247;-.6683,-2.1135,-.504;-.6839,-1.0553,-1.9258;-.6649,-1.0845,1.8941;-.7117,.682,2.0737;-3.1282,-1.1757,1.8486;-3.1953,.5899,2.0725;-.7699,1.5403,-1.6037;-.7641,2.202,.0495;-3.2353,1.435,-1.57;-3.2422,2.1177,.0757;-3.1713,-1.0621,-1.9;-3.1449,-2.1475,-.4873;1.1663,.0456,.0136;1.737,1.2319,-.1566;1.7018,-1.143,.2468;3.1554,1.1353,.3653;1.4607,1.9794,-.901;1.2887,-1.924,.8882;3.1799,.9937,1.4614;3.7565,2.0163,.1044;3.1711,-1.2179,-.1517;3.664,-1.7856,.6633;3.3518,-1.7639,-1.0917;3.7785,.0407,-.3009; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0270563437 4 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;29;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;27;28;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1434,-1.2256,-.9425;-1.1017,.0104,-.0123;-1.1459,-.1677,1.5291;-2.698,-.2197,1.5213;-1.209,1.4368,-.6019;-2.7602,1.3817,-.582;-2.6839,-.0302,.0015;-2.6972,-1.2457,-.9271;-.6673,-2.1143,-.504;-.6797,-1.0554,-1.9259;-.6603,-1.0849,1.8932;-.7077,.682,2.0737;-3.1296,-1.1762,1.8528;-3.1964,.589,2.0768;-.7655,1.5403,-1.6038;-.7634,2.2029,.0497;-3.2383,1.4381,-1.5713;-3.2437,2.1213,.0736;-3.1738,-1.0648,-1.9021;-3.1464,-2.1502,-.4902;1.1868,.0458,.0146;1.7412,1.2345,-.1588;1.7046,-1.1462,.2482;3.1581,1.1369,.3679;1.4639,1.9739,-.9112;1.2908,-1.9176,.901;3.1797,.9954,1.4639;3.7614,2.0162,.1071;3.1729,-1.2194,-.1544;3.6641,-1.786,.6619;3.3561,-1.7633,-1.095;3.7773,.0413,-.3003; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0270264790 5 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;29;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;27;28;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1444,-1.2269,-.9439;-1.1323,.0097,-.012;-1.1455,-.168,1.5302;-2.7007,-.2204,1.5257;-1.2102,1.4384,-.6032;-2.7639,1.3852,-.5843;-2.6885,-.0301,.002;-2.7005,-1.2486,-.93;-.6684,-2.1144,-.5032;-.6774,-1.054,-1.9251;-.6573,-1.0854,1.8902;-.7051,.6822,2.072;-3.131,-1.1769,1.8588;-3.1974,.5879,2.0831;-.7629,1.5386,-1.6036;-.7646,2.2027,.0501;-3.2419,1.4423,-1.5735;-3.2458,2.1265,.0706;-3.1769,-1.0684,-1.9053;-3.1484,-2.1543,-.4943;1.2099,.0459,.016;1.7482,1.2381,-.1617;1.71,-1.1501,.2506;3.1632,1.1389,.3708;1.469,1.9705,-.9196;1.2943,-1.9131,.9111;3.1808,.9975,1.4667;3.7704,2.0159,.111;3.1768,-1.2215,-.1574;3.6694,-1.7882,.6576;3.3604,-1.7617,-1.0997;3.7774,.0419,-.2996; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0269647700 6 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;29;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;27;28;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1487,-1.2264,-.9442;-1.1519,.0094,-.012;-1.1482,-.1685,1.529;-2.7055,-.2215,1.5302;-1.2146,1.4382,-.6035;-2.7703,1.3884,-.5863;-2.7027,-.0303,.0026;-2.7066,-1.2509,-.9332;-.6719,-2.1128,-.502;-.6778,-1.0517,-1.9234;-.6565,-1.0861,1.8846;-.7043,.6814,2.0688;-3.134,-1.1779,1.8666;-3.1998,.5858,2.0916;-.7631,1.5358,-1.6026;-.7677,2.2011,.0506;-3.2479,1.4478,-1.576;-3.2505,2.1331,.0664;-3.1822,-1.0724,-1.9094;-3.153,-2.1593,-.5007;1.2315,.0463,.0175;1.7586,1.2415,-.1647;1.7188,-1.1534,.2538;3.1713,1.1409,.3738;1.4816,1.9616,-.9366;1.304,-1.9033,.9316;3.1843,.9995,1.4699;3.7835,2.0153,.1164;3.1837,-1.2237,-.1607;3.6787,-1.7926,.6509;3.3674,-1.7578,-1.1068;3.781,.0424,-.2986; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0269128776 7 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;29;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;27;28;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1559,-1.2259,-.9433;-1.1711,.0091,-.0122;-1.1538,-.1681,1.5272;-2.7115,-.2214,1.5333;-1.2218,1.4367,-.6048;-2.7778,1.3901,-.5886;-2.7103,-.0304,.0031;-2.714,-1.2529,-.9345;-.6809,-2.112,-.4998;-.6868,-1.0492,-1.9224;-.6633,-1.0869,1.8796;-.7106,.6823,2.0655;-3.1375,-1.1781,1.8711;-3.2028,.5867,2.0958;-.7716,1.5305,-1.6042;-.7757,2.1997,.0492;-3.253,1.4486,-1.5791;-3.2557,2.1365,.0633;-3.1867,-1.0738,-1.9117;-3.1582,-2.1623,-.5029;1.2498,.0471,.0191;1.7696,1.2429,-.1665;1.7291,-1.1541,.2575;3.1817,1.1423,.3752;1.4846,1.9747,-.92;1.3083,-1.9154,.9116;3.192,1.0007,1.4706;3.7978,2.0145,.1189;3.193,-1.225,-.1626;3.6985,-1.7994,.6392;3.3658,-1.7538,-1.1131;3.789,.0424,-.2973; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0268290458 8 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;29;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;27;28;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1642,-1.2252,-.9431;-1.1782,.0091,-.0125;-1.1606,-.1687,1.5254;-2.7192,-.2219,1.5352;-1.2298,1.4356,-.6056;-2.7871,1.3909,-.5897;-2.7256,-.0306,.0036;-2.7231,-1.2535,-.9356;-.6873,-2.1104,-.4988;-.693,-1.049,-1.9216;-.6676,-1.0874,1.8758;-.7148,.6811,2.0634;-3.1457,-1.1779,1.8752;-3.2098,.5857,2.0996;-.7781,1.5279,-1.605;-.7807,2.1984,.0469;-3.2631,1.4495,-1.5803;-3.2657,2.1394,.0598;-3.1964,-1.075,-1.9131;-3.1684,-2.164,-.5063;1.2612,.0474,.0209;1.782,1.2442,-.1662;1.7411,-1.1544,.2592;3.1938,1.1429,.377;1.5015,1.9655,-.9353;1.324,-1.9055,.9335;3.2039,1.0025,1.473;3.8109,2.0143,.1205;3.2031,-1.2258,-.1664;3.7085,-1.8048,.6315;3.3755,-1.7478,-1.1215;3.7999,.0426,-.2959; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0267645779 9 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;29;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;27;28;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1729,-1.2252,-.9434;-1.1951,.0089,-.013;-1.168,-.1695,1.5245;-2.7271,-.2224,1.5361;-1.2383,1.4353,-.6066;-2.7962,1.3913,-.5901;-2.7319,-.0305,.0039;-2.7324,-1.2537,-.936;-.6946,-2.1096,-.499;-.7016,-1.0487,-1.9218;-.6745,-1.0885,1.8733;-.7214,.6795,2.0629;-3.1532,-1.1786,1.8753;-3.2165,.5856,2.1005;-.786,1.5273,-1.6057;-.7884,2.198,.0456;-3.2719,1.4493,-1.5805;-3.2735,2.1396,.0602;-3.2047,-1.0738,-1.9135;-3.1772,-2.1641,-.5068;1.2747,.0482,.0227;1.7941,1.2434,-.1673;1.7525,-1.1533,.2621;3.2061,1.1431,.3775;1.5126,1.9628,-.9369;1.3374,-1.9015,.9393;3.2143,1.0031,1.4733;3.8215,2.0151,.1201;3.2136,-1.2256,-.169;3.7185,-1.8075,.6269;3.3818,-1.7452,-1.1254;3.8124,.0425,-.2946; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0266781538 10 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;29;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;27;28;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1822,-1.2249,-.9432;-1.2003,.009,-.0136;-1.1764,-.1699,1.5231;-2.7356,-.2224,1.5366;-1.2473,1.4344,-.6077;-2.8055,1.3914,-.5907;-2.7462,-.0306,.0041;-2.7419,-1.254,-.9359;-.704,-2.1095,-.4987;-.712,-1.0487,-1.9222;-.6828,-1.0894,1.8708;-.7294,.6787,2.062;-3.1615,-1.1785,1.877;-3.2239,.5856,2.1022;-.7954,1.5254,-1.6072;-.7978,2.1982,.0436;-3.2818,1.4497,-1.5811;-3.282,2.1409,.0592;-3.2139,-1.0745,-1.9137;-3.1867,-2.165,-.5073;1.2858,.0487,.0245;1.8069,1.2441,-.1675;1.765,-1.1531,.2643;3.2191,1.144,.3776;1.5206,1.9673,-.9315;1.3485,-1.904,.9369;3.2266,1.005,1.4736;3.8367,2.0148,.1204;3.2247,-1.226,-.1708;3.7343,-1.812,.6191;3.3879,-1.7415,-1.1307;3.8247,.0423,-.2932; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0266060692 11 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;29;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;27;28;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.191,-1.2253,-.9437;-1.2168,.0087,-.014;-1.1842,-.1707,1.5226;-2.7442,-.2228,1.537;-1.2556,1.4345,-.6088;-2.8147,1.3918,-.5909;-2.7502,-.0304,.0042;-2.7514,-1.2543,-.9359;-.7117,-2.1092,-.4989;-.7213,-1.0488,-1.9228;-.69,-1.0906,1.8686;-.7369,.6775,2.0617;-3.1708,-1.1785,1.8771;-3.232,.5855,2.1024;-.8042,1.5239,-1.6086;-.8037,2.1979,.0412;-3.2918,1.4496,-1.5808;-3.2912,2.141,.0591;-3.224,-1.0746,-1.9133;-3.1968,-2.1647,-.507;1.2973,.0493,.0263;1.8185,1.2434,-.167;1.7762,-1.152,.2659;3.2319,1.1442,.3777;1.5326,1.9646,-.9341;1.3627,-1.8992,.9461;3.2405,1.0071,1.4738;3.8482,2.0151,.1183;3.2355,-1.2257,-.1732;3.7449,-1.8152,.614;3.3964,-1.7376,-1.1352;3.8379,.0421,-.292; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0265176605 12 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;29;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;27;28;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2005,-1.2251,-.9437;-1.2212,.0088,-.0146;-1.1928,-.1714,1.5212;-2.7529,-.2231,1.5371;-1.2644,1.4336,-.6098;-2.8239,1.3919,-.591;-2.7649,-.0304,.0044;-2.7611,-1.2545,-.9356;-.7204,-2.1091,-.4995;-.7316,-1.0488,-1.9234;-.6977,-1.0917,1.8658;-.7449,.676,2.0613;-3.1796,-1.1787,1.8776;-3.2397,.5853,2.1034;-.8133,1.5226,-1.6099;-.8115,2.1976,.0392;-3.3013,1.4505,-1.5808;-3.2993,2.1417,.0593;-3.2335,-1.0753,-1.9133;-3.2062,-2.1652,-.5067;1.308,.0499,.0279;1.8312,1.2435,-.167;1.7885,-1.1515,.268;3.2449,1.145,.3774;1.5421,1.9663,-.9308;1.3746,-1.8985,.9468;3.2536,1.0095,1.4738;3.8612,2.0156,.1166;3.2467,-1.2258,-.1749;3.7577,-1.8182,.6089;3.404,-1.7351,-1.1389;3.8505,.0419,-.2908; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0264381504 13 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;29;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;27;28;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2095,-1.2256,-.9441;-1.2366,.0084,-.015;-1.201,-.1722,1.5208;-2.7617,-.2233,1.5374;-1.2729,1.4335,-.6109;-2.833,1.3923,-.5913;-2.7698,-.0302,.0044;-2.7707,-1.255,-.9354;-.7287,-2.109,-.4998;-.7414,-1.0488,-1.924;-.706,-1.0929,1.864;-.7527,.6749,2.0608;-3.1887,-1.1787,1.878;-3.2477,.5853,2.1039;-.8219,1.5212,-1.6112;-.82,2.1978,.0376;-3.3111,1.4511,-1.5807;-3.3075,2.1422,.0594;-3.2433,-1.0761,-1.913;-3.2156,-2.1653,-.5059;1.3196,.0504,.0298;1.843,1.2435,-.1664;1.8,-1.1507,.2693;3.2579,1.1454,.3771;1.5526,1.967,-.9296;1.3875,-1.8978,.9497;3.2671,1.0117,1.4736;3.8739,2.0157,.1148;3.2578,-1.2256,-.1765;3.7699,-1.8211,.6043;3.4121,-1.7322,-1.1425;3.8636,.0417,-.2898; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0263453474 14 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;29;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;27;28;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2191,-1.2254,-.9442;-1.242,.0084,-.0155;-1.21,-.1729,1.5197;-2.7708,-.2235,1.5373;-1.2819,1.4328,-.6116;-2.8423,1.3924,-.5914;-2.7829,-.0302,.0044;-2.7805,-1.2552,-.935;-.737,-2.1087,-.5004;-.7517,-1.0487,-1.9246;-.7151,-1.094,1.8625;-.761,.6735,2.0605;-3.1979,-1.1788,1.8782;-3.256,.5854,2.1044;-.8308,1.5203,-1.6119;-.8285,2.1978,.0361;-3.3207,1.4516,-1.5807;-3.316,2.1427,.0596;-3.2532,-1.0769,-1.9127;-3.2251,-2.1656,-.5051;1.3299,.0511,.0314;1.8557,1.2432,-.166;1.8123,-1.15,.2707;3.2712,1.146,.3768;1.5638,1.9672,-.928;1.4009,-1.8968,.9517;3.281,1.0137,1.4735;3.8864,2.0163,.1128;3.2692,-1.2255,-.1781;3.7817,-1.8233,.6005;3.4212,-1.7299,-1.1454;3.8765,.0415,-.2889; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0262589166 15 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;29;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;27;28;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2283,-1.2258,-.9447;-1.2555,.008,-.0158;-1.2186,-.1737,1.5194;-2.7799,-.2236,1.5375;-1.2905,1.4328,-.6124;-2.8514,1.3927,-.5918;-2.7896,-.0301,.0044;-2.7901,-1.2557,-.9348;-.7456,-2.109,-.5012;-.7618,-1.0485,-1.9253;-.7236,-1.0952,1.861;-.7692,.6722,2.0603;-3.2074,-1.1786,1.8785;-3.2643,.5856,2.1048;-.8394,1.5193,-1.6128;-.8368,2.1979,.0348;-3.3301,1.452,-1.5808;-3.3245,2.1431,.0594;-3.2631,-1.0779,-1.9124;-3.2344,-2.1659,-.5042;1.3414,.0516,.0331;1.8679,1.2433,-.1654;1.824,-1.1492,.2718;3.2844,1.1465,.3765;1.5742,1.9681,-.9263;1.4127,-1.8962,.9529;3.2947,1.0156,1.4733;3.8993,2.0166,.1111;3.2807,-1.2253,-.1793;3.7938,-1.8253,.5971;3.4302,-1.7278,-1.1481;3.8897,.0413,-.2883; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0261634219 16 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;29;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;27;28;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.238,-1.2258,-.9449;-1.2624,.0078,-.0162;-1.2278,-.1745,1.5185;-2.7893,-.2236,1.5374;-1.2994,1.4321,-.6129;-2.8606,1.3928,-.5919;-2.801,-.03,.0044;-2.8,-1.256,-.9343;-.7545,-2.109,-.502;-.7724,-1.0484,-1.926;-.7328,-1.0963,1.8594;-.7778,.6709,2.0601;-3.2172,-1.1785,1.8786;-3.2729,.5858,2.1049;-.8488,1.5181,-1.6137;-.8445,2.1975,.0333;-3.3395,1.4524,-1.5809;-3.3333,2.1434,.0594;-3.2733,-1.0789,-1.912;-3.2441,-2.166,-.5031;1.3518,.0524,.0345;1.8807,1.2431,-.1647;1.8363,-1.1485,.2729;3.2978,1.147,.3761;1.5852,1.9687,-.9241;1.4256,-1.8953,.9548;3.309,1.0173,1.4731;3.9122,2.0169,.1093;3.2924,-1.2251,-.1805;3.806,-1.827,.594;3.4399,-1.726,-1.1504;3.9027,.0412,-.2877; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0260701653 17 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;29;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;27;28;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2474,-1.2263,-.9453;-1.2749,.0073,-.0165;-1.2367,-.1753,1.5182;-2.7986,-.2235,1.5375;-1.3077,1.4317,-.6137;-2.8694,1.3932,-.5921;-2.809,-.0299,.0043;-2.8098,-1.2564,-.9342;-.7638,-2.1097,-.503;-.7825,-1.0485,-1.9267;-.7421,-1.0976,1.8584;-.7861,.6696,2.06;-3.2269,-1.1781,1.8788;-3.2814,.5862,2.1052;-.8576,1.5167,-1.6148;-.8516,2.197,.0318;-3.3485,1.4532,-1.5809;-3.3416,2.144,.0594;-3.2835,-1.0798,-1.9117;-3.2536,-2.1662,-.5022;1.3636,.0528,.0362;1.8929,1.2433,-.164;1.8483,-1.1478,.2738;3.311,1.1475,.3759;1.5959,1.9694,-.9226;1.4381,-1.895,.9553;3.3229,1.0189,1.4729;3.925,2.0173,.1077;3.3041,-1.2248,-.1816;3.818,-1.8282,.5915;3.4499,-1.7245,-1.1523;3.9155,.0411,-.2874; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0259714577 18 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;29;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;27;28;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2572,-1.2265,-.9455;-1.2831,.0069,-.0168;-1.2459,-.1761,1.5174;-2.808,-.2235,1.5375;-1.3164,1.4309,-.6143;-2.8784,1.3934,-.5922;-2.8197,-.0298,.0042;-2.8198,-1.2566,-.9339;-.7733,-2.1102,-.5036;-.793,-1.0485,-1.9272;-.7512,-1.0988,1.8568;-.7948,.6683,2.0597;-3.2369,-1.1778,1.879;-3.29,.5866,2.1053;-.8667,1.5151,-1.6156;-.8595,2.1965,.0305;-3.3577,1.4539,-1.5809;-3.3498,2.1445,.0595;-3.2937,-1.0806,-1.9114;-3.2635,-2.1662,-.5014;1.3748,.0536,.0376;1.9056,1.2434,-.1632;1.8605,-1.1472,.2748;3.3242,1.148,.3756;1.607,1.9703,-.9202;1.4509,-1.8941,.9575;3.3371,1.0203,1.4728;3.938,2.0176,.1062;3.3159,-1.2247,-.1825;3.8305,-1.8294,.5891;3.4601,-1.723,-1.1542;3.9282,.0412,-.2873; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0258732759 19 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;29;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;27;28;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2667,-1.2271,-.9459;-1.2948,.0063,-.017;-1.2549,-.177,1.5171;-2.8173,-.2234,1.5376;-1.3247,1.4303,-.6149;-2.8871,1.3939,-.5924;-2.8284,-.0296,.0042;-2.8297,-1.2569,-.9338;-.7826,-2.1109,-.5045;-.8032,-1.0488,-1.9278;-.7605,-1.1,1.856;-.8032,.667,2.0595;-3.2468,-1.1774,1.8792;-3.2987,.5871,2.1056;-.8753,1.5136,-1.6164;-.8669,2.1959,.0293;-3.3667,1.4548,-1.581;-3.3578,2.1452,.0595;-3.3039,-1.0813,-1.9112;-3.2734,-2.1662,-.5007;1.3869,.054,.0392;1.9179,1.2437,-.1623;1.8725,-1.1466,.2755;3.3374,1.1485,.3755;1.6187,1.9705,-.9196;1.4635,-1.8943,.9571;3.3512,1.0215,1.4726;3.9508,2.0179,.1049;3.3277,-1.2243,-.1833;3.8425,-1.8299,.5874;3.4707,-1.722,-1.1554;3.9407,.0412,-.2874; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0257720806 20 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;29;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;27;28;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2766,-1.2275,-.946;-1.3033,.0059,-.0174;-1.2643,-.1779,1.5165;-2.8269,-.2233,1.5375;-1.3333,1.4295,-.6153;-2.8959,1.3941,-.5926;-2.8386,-.0295,.004;-2.8398,-1.2571,-.9335;-.7919,-2.1112,-.505;-.8139,-1.0489,-1.9282;-.7701,-1.1014,1.8547;-.8121,.6656,2.0593;-3.257,-1.1769,1.8793;-3.3075,.5876,2.1055;-.884,1.5122,-1.617;-.8748,2.1952,.0283;-3.3757,1.4554,-1.5811;-3.3661,2.1456,.0595;-3.3142,-1.0819,-1.911;-3.2836,-2.1662,-.5;1.398,.0549,.0405;1.9305,1.2438,-.1613;1.8847,-1.1461,.2762;3.3507,1.1488,.3752;1.6297,1.9721,-.9162;1.476,-1.893,.9598;3.3656,1.0225,1.4725;3.9639,2.0182,.1037;3.3397,-1.2241,-.184;3.8551,-1.8306,.5856;3.4816,-1.7209,-1.1568;3.9534,.0413,-.2875; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0256712248 21 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;29;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;27;28;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2864,-1.2282,-.9464;-1.3143,.005,-.0175;-1.2735,-.179,1.5162;-2.8364,-.2232,1.5375;-1.3414,1.4289,-.6158;-2.9045,1.3946,-.5929;-2.8475,-.0291,.0039;-2.8498,-1.2573,-.9333;-.8016,-2.1121,-.5059;-.8243,-1.0493,-1.9289;-.7794,-1.103,1.8535;-.8206,.6639,2.0593;-3.2674,-1.1764,1.8793;-3.3161,.5882,2.1057;-.892,1.5108,-1.6175;-.8819,2.1943,.0274;-3.3844,1.4563,-1.5813;-3.374,2.1464,.0593;-3.3245,-1.0824,-1.9108;-3.2938,-2.1659,-.4992;1.4095,.0553,.0421;1.9429,1.2442,-.1603;1.8968,-1.1452,.277;3.3639,1.1493,.375;1.6413,1.9719,-.916;1.4884,-1.8934,.9584;3.3799,1.0234,1.4723;3.9768,2.0186,.1025;3.3518,-1.2236,-.1845;3.8672,-1.8304,.5848;3.4926,-1.7204,-1.1573;3.9659,.0415,-.2879; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0255670633 22 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;29;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;27;28;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2963,-1.2286,-.9465;-1.323,.0046,-.0177;-1.283,-.18,1.5157;-2.8461,-.2229,1.5373;-1.3498,1.4281,-.6161;-2.913,1.3948,-.5932;-2.8574,-.0291,.0037;-2.86,-1.2575,-.9331;-.8108,-2.1125,-.5064;-.835,-1.0495,-1.9293;-.7899,-1.1047,1.8526;-.8295,.6622,2.0594;-3.2779,-1.1757,1.8793;-3.325,.5889,2.1053;-.9003,1.5094,-1.6179;-.8897,2.1935,.0267;-3.3929,1.4569,-1.5816;-3.3821,2.1469,.0591;-3.3348,-1.0831,-1.9105;-3.3041,-2.1659,-.4984;1.4207,.0562,.0434;1.9555,1.2442,-.1592;1.9091,-1.1448,.2776;3.3772,1.1497,.3747;1.6519,1.9743,-.9112;1.5018,-1.892,.9622;3.3944,1.0241,1.4721;3.9897,2.0189,.1014;3.3639,-1.2233,-.1851;3.8797,-1.8305,.5836;3.5042,-1.7197,-1.1583;3.9784,.0417,-.2885; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0254629765 23 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;29;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;27;28;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3061,-1.2294,-.9469;-1.3337,.0034,-.0179;-1.2923,-.1814,1.5156;-2.8557,-.2225,1.5373;-1.3578,1.4271,-.6164;-2.9214,1.3954,-.5935;-2.8666,-.0286,.0036;-2.87,-1.2575,-.933;-.8208,-2.1137,-.5076;-.8454,-1.05,-1.9299;-.7999,-1.1066,1.8519;-.8378,.6602,2.0594;-3.2888,-1.1748,1.8793;-3.3337,.5899,2.1054;-.9084,1.5077,-1.6182;-.8965,2.1922,.0261;-3.4012,1.4579,-1.582;-3.3899,2.1479,.0587;-3.3452,-1.0835,-1.9103;-3.3145,-2.1654,-.4976;1.4324,.0565,.045;1.9678,1.2448,-.1581;1.9213,-1.1439,.2784;3.3903,1.1502,.3747;1.6647,1.9733,-.9129;1.5138,-1.8928,.9591;3.4086,1.0245,1.4719;4.0025,2.0193,.1005;3.376,-1.2227,-.1853;3.892,-1.8298,.5833;3.5154,-1.7195,-1.1584;3.9907,.0421,-.2892; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0253569381 24 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;29;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;27;28;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3162,-1.2298,-.947;-1.3424,.0032,-.018;-1.3019,-.1825,1.5152;-2.8654,-.2223,1.537;-1.3661,1.4265,-.6166;-2.9298,1.3954,-.5939;-2.8762,-.0287,.0034;-2.8803,-1.2579,-.9327;-.8302,-2.114,-.5079;-.8562,-1.0502,-1.9303;-.8101,-1.1084,1.8507;-.8467,.6583,2.0597;-3.2994,-1.174,1.8794;-3.3425,.5909,2.1048;-.9167,1.5067,-1.6185;-.905,2.1919,.0256;-3.4095,1.4582,-1.5824;-3.3981,2.148,.0583;-3.3556,-1.0842,-1.9101;-3.3248,-2.1655,-.4968;1.4434,.0576,.0461;1.9805,1.2447,-.1569;1.9334,-1.1435,.2788;3.4036,1.1503,.3745;1.6755,1.9767,-.9064;1.5272,-1.8908,.9644;3.4232,1.0247,1.4717;4.0155,2.0195,.0997;3.3881,-1.2224,-.1858;3.9044,-1.8295,.5827;3.5273,-1.7191,-1.159;4.0032,.0423,-.29; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0252505075 25 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;29;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;27;28;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.326,-1.2309,-.9475;-1.3525,.0016,-.0181;-1.3113,-.184,1.515;-2.8751,-.2218,1.537;-1.3741,1.4254,-.6167;-2.9382,1.396,-.5943;-2.8853,-.0279,.0033;-2.8903,-1.2576,-.9326;-.8407,-2.1159,-.5095;-.8667,-1.051,-1.9311;-.8203,-1.1105,1.8504;-.8551,.6562,2.0596;-3.3105,-1.1728,1.8793;-3.351,.592,2.1049;-.9245,1.505,-1.6185;-.9119,2.1903,.0255;-3.4176,1.459,-1.5829;-3.4058,2.1493,.0576;-3.366,-1.0842,-1.9098;-3.3353,-2.1647,-.496;1.4549,.0578,.0477;1.9929,1.2454,-.1559;1.9457,-1.1424,.2796;3.4166,1.1508,.3745;1.689,1.9748,-.9098;1.539,-1.8926,.959;3.4373,1.0248,1.4716;4.0284,2.0199,.0993;3.4003,-1.2216,-.1858;3.9167,-1.8284,.5828;3.5386,-1.7192,-1.1587;4.0153,.0428,-.291; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0270102707 1 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;29;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;27;28;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1476,-1.2149,-.9339;-.9353,.0146,-.0125;-1.1525,-.1663,1.5167;-2.6957,-.218,1.5079;-1.2123,1.424,-.5962;-2.7563,1.3694,-.5761;-2.7512,-.0323,.0013;-2.6946,-1.2354,-.9183;-.6772,-2.1114,-.5036;-.6959,-1.051,-1.924;-.6755,-1.0841,1.8901;-.7226,.6823,2.0703;-3.1219,-1.1756,1.8425;-3.1889,.5917,2.0666;-.7804,1.5355,-1.6021;-.7726,2.1998,.0495;-3.2268,1.4302,-1.5686;-3.2346,2.1127,.079;-3.1633,-1.0574,-1.8975;-3.1377,-2.1434,-.483;1.0918,.0444,.0104;1.7415,1.2281,-.1539;1.7086,-1.1371,.2466;3.1552,1.1342,.356;1.4434,2.0135,-.8514;1.2766,-1.9571,.8277;3.1791,.9924,1.4545;3.7587,2.0165,.104;3.1707,-1.2164,-.14;3.685,-1.7911,.6588;3.3346,-1.7647,-1.0843;3.7827,.0395,-.3022; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0269926091 2 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;29;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;27;28;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1478,-1.213,-.9325;-.904,.0155,-.0124;-1.1526,-.166,1.5144;-2.6957,-.2177,1.5052;-1.2122,1.4219,-.5953;-2.7559,1.3668,-.5752;-2.7721,-.0329,.0016;-2.6943,-1.2332,-.9166;-.68,-2.1115,-.5038;-.6981,-1.05,-1.9236;-.6768,-1.0841,1.8889;-.7247,.6823,2.0698;-3.1196,-1.1756,1.8418;-3.1862,.5922,2.0658;-.7818,1.5343,-1.6018;-.7754,2.2,.0492;-3.2243,1.4296,-1.5685;-3.2319,2.112,.0795;-3.1608,-1.0566,-1.8972;-3.1352,-2.1428,-.4823;1.0746,.0439,.0097;1.7441,1.2278,-.154;1.7113,-1.1363,.247;3.1558,1.1341,.354;1.437,2.0231,-.8367;1.2721,-1.9655,.8105;3.1782,.9929,1.4531;3.7603,2.0165,.1046;3.1709,-1.2163,-.1373;3.6911,-1.7924,.6571;3.3294,-1.7653,-1.0827;3.7833,.0394,-.3023; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0269755366 3 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;29;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;27;28;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1475,-1.211,-.931;-.873,.0163,-.0124;-1.1522,-.1657,1.5119;-2.6954,-.2174,1.502;-1.2117,1.4196,-.5944;-2.7553,1.3638,-.574;-2.7944,-.0335,.0021;-2.6939,-1.2306,-.9147;-.6826,-2.1119,-.5043;-.7001,-1.0494,-1.9235;-.678,-1.0841,1.8883;-.7266,.6821,2.0698;-3.1169,-1.1755,1.8414;-3.1831,.5925,2.0653;-.783,1.5335,-1.6017;-.7783,2.2006,.0487;-3.2213,1.4293,-1.5685;-3.2287,2.1115,.0799;-3.1579,-1.0562,-1.897;-3.1321,-2.1424,-.4818;1.0587,.0435,.0092;1.7458,1.2271,-.1543;1.7132,-1.1353,.2475;3.1564,1.134,.3521;1.4309,2.0321,-.8218;1.2683,-1.973,.7937;3.1772,.9935,1.4517;3.7612,2.0166,.1049;3.171,-1.216,-.1348;3.696,-1.7933,.6557;3.3243,-1.7658,-1.081;3.7838,.0393,-.3025; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0269594310 4 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;29;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;27;28;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1469,-1.2088,-.9294;-.8423,.0171,-.0123;-1.1516,-.1654,1.5092;-2.695,-.217,1.4985;-1.2108,1.4171,-.5934;-2.7545,1.3605,-.5728;-2.8175,-.034,.0025;-2.6932,-1.2278,-.9126;-.6853,-2.1126,-.5051;-.702,-1.0492,-1.9235;-.6793,-1.0841,1.8881;-.7285,.6818,2.0703;-3.1137,-1.1754,1.8412;-3.1795,.5928,2.065;-.7843,1.5332,-1.6016;-.7813,2.2015,.048;-3.218,1.4292,-1.5685;-3.2251,2.1113,.08;-3.1547,-1.0559,-1.8968;-3.1287,-2.142,-.4815;1.0436,.0431,.0088;1.7469,1.226,-.1545;1.7145,-1.1341,.248;3.157,1.1336,.3502;1.4249,2.041,-.8064;1.2649,-1.9803,.7768;3.1763,.9942,1.4503;3.7615,2.0168,.1047;3.1711,-1.2155,-.1323;3.7,-1.7941,.6546;3.319,-1.7663,-1.0791;3.7844,.0392,-.3027; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0269451822 5 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;29;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;27;28;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1461,-1.2064,-.9276;-.8119,.0179,-.0123;-1.1506,-.1651,1.5062;-2.6944,-.2167,1.4948;-1.2096,1.4143,-.5923;-2.7535,1.357,-.5715;-2.8411,-.0346,.0029;-2.6924,-1.2248,-.9104;-.6882,-2.1134,-.5061;-.7042,-1.0493,-1.9237;-.6807,-1.0839,1.8883;-.7306,.6814,2.071;-3.1101,-1.1752,1.8411;-3.1756,.5929,2.0648;-.7857,1.5332,-1.6015;-.7845,2.2028,.0472;-3.2143,1.4292,-1.5684;-3.221,2.111,.0801;-3.151,-1.0557,-1.8966;-3.1248,-2.1417,-.4814;1.0293,.0428,.0084;1.7473,1.2247,-.1547;1.7151,-1.1326,.2484;3.1574,1.133,.3483;1.4189,2.0499,-.7903;1.2618,-1.9876,.7596;3.1754,.9948,1.4488;3.7614,2.0169,.1041;3.1712,-1.2149,-.1298;3.7033,-1.7947,.6538;3.3137,-1.7667,-1.0772;3.785,.039,-.3029; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0269335292 6 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;29;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;27;28;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1449,-1.2037,-.9256;-.7819,.0186,-.0123;-1.1494,-.1647,1.5028;-2.6936,-.2162,1.4907;-1.2081,1.4111,-.5911;-2.7524,1.3532,-.5701;-2.8651,-.0352,.0034;-2.6914,-1.2216,-.908;-.6912,-2.1144,-.5074;-.7065,-1.0497,-1.9239;-.6824,-1.0837,1.8887;-.7328,.6807,2.072;-3.1061,-1.1749,1.8411;-3.1711,.5929,2.0647;-.7873,1.5336,-1.6014;-.788,2.2042,.0461;-3.2101,1.4293,-1.5682;-3.2165,2.1109,.0799;-3.1469,-1.0556,-1.8963;-3.1204,-2.1413,-.4814;1.0157,.0426,.008;1.747,1.223,-.1549;1.7151,-1.1308,.2488;3.1578,1.1323,.3463;1.4128,2.059,-.7733;1.2589,-1.9949,.7419;3.1746,.9954,1.4472;3.7607,2.0171,.1031;3.1711,-1.214,-.1273;3.7061,-1.7951,.6534;3.3083,-1.7671,-1.075;3.7858,.0388,-.3031; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0269250547 7 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;29;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;27;28;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1434,-1.2006,-.9234;-.7525,.0194,-.0124;-1.1477,-.1643,1.4991;-2.6927,-.2158,1.4865;-1.2062,1.4077,-.5898;-2.7511,1.3492,-.5686;-2.8895,-.0357,.0038;-2.6903,-1.2181,-.9054;-.6945,-2.1154,-.5089;-.7092,-1.0504,-1.9242;-.6843,-1.0835,1.8894;-.7353,.68,2.0732;-3.1016,-1.1746,1.8411;-3.1661,.5929,2.0647;-.7892,1.5342,-1.6013;-.7916,2.2057,.0449;-3.2055,1.4294,-1.568;-3.2114,2.1108,.0797;-3.1423,-1.0555,-1.896;-3.1155,-2.141,-.4815;1.0027,.0424,.0077;1.746,1.2211,-.155;1.7145,-1.1288,.2491;3.1579,1.1314,.3441;1.4064,2.068,-.7553;1.2562,-2.0021,.7237;3.174,.9959,1.4455;3.7595,2.0173,.1016;3.1709,-1.213,-.1248;3.7081,-1.7954,.6534;3.3028,-1.7673,-1.0727;3.7867,.0385,-.3033; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0269204261 8 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;29;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;27;28;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1415,-1.1971,-.9209;-.7238,.0201,-.0124;-1.1456,-.1639,1.495;-2.6917,-.2153,1.4819;-1.2038,1.4037,-.5882;-2.7497,1.3448,-.5669;-2.9141,-.0363,.0042;-2.689,-1.2143,-.9026;-.698,-2.1165,-.5104;-.712,-1.0512,-1.9244;-.6865,-1.0832,1.8903;-.738,.6792,2.0745;-3.0965,-1.1741,1.8412;-3.1605,.5927,2.0647;-.7913,1.535,-1.6011;-.7955,2.2073,.0436;-3.2003,1.4296,-1.5678;-3.2058,2.1107,.0793;-3.1372,-1.0556,-1.8957;-3.1099,-2.1406,-.4818;.9905,.0424,.0074;1.7444,1.2189,-.1549;1.7134,-1.1266,.2494;3.1578,1.1304,.3418;1.3997,2.0772,-.7358;1.2536,-2.0093,.7048;3.1735,.9965,1.4436;3.7578,2.0175,.0994;3.1706,-1.2117,-.1221;3.7095,-1.7954,.6539;3.2973,-1.7676,-1.07;3.7877,.0382,-.3036; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0269202146 9 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;29;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;27;28;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1391,-1.1932,-.918;-.6961,.0208,-.0126;-1.143,-.1634,1.4903;-2.6905,-.2148,1.4769;-1.2009,1.3993,-.5865;-2.7481,1.3401,-.5652;-2.9392,-.0369,.0047;-2.6876,-1.2102,-.8996;-.7016,-2.1175,-.512;-.715,-1.052,-1.9247;-.6888,-1.0829,1.8911;-.7407,.6783,2.0757;-3.0909,-1.1736,1.8413;-3.1543,.5925,2.0649;-.7936,1.5359,-1.6009;-.7994,2.2087,.0423;-3.1945,1.43,-1.5676;-3.1994,2.1108,.0787;-3.1315,-1.0557,-1.8954;-3.1037,-2.1403,-.4822;.9793,.0424,.0072;1.7421,1.2164,-.1545;1.7116,-1.1242,.2495;3.1574,1.1291,.3391;1.3922,2.0865,-.7146;1.2508,-2.0165,.6849;3.1732,.997,1.4414;3.7553,2.0177,.0966;3.1699,-1.2103,-.1192;3.71,-1.7952,.655;3.2918,-1.7679,-1.067;3.7888,.0378,-.3039; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0269251518 10 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;29;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;27;28;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1361,-1.1887,-.9148;-.6699,.0215,-.0128;-1.1398,-.1629,1.485;-2.6891,-.2142,1.4715;-1.1973,1.3942,-.5846;-2.7463,1.3349,-.5633;-2.9649,-.0374,.0051;-2.6861,-1.2057,-.8963;-.7053,-2.1182,-.5135;-.7181,-1.0526,-1.9248;-.6912,-1.0826,1.8917;-.7435,.6773,2.0766;-3.0844,-1.173,1.8416;-3.1472,.5922,2.0653;-.7958,1.5365,-1.6006;-.8034,2.2098,.041;-3.1878,1.4304,-1.5673;-3.1923,2.111,.078;-3.1249,-1.0559,-1.8951;-3.0967,-2.1401,-.4827;.9695,.0426,.007;1.7391,1.2137,-.1539;1.7093,-1.1216,.2495;3.1567,1.1277,.3361;1.3835,2.0961,-.6909;1.2477,-2.0236,.6637;3.1732,.9977,1.4388;3.7519,2.0178,.0929;3.1689,-1.2085,-.1161;3.7096,-1.7945,.6569;3.2862,-1.7683,-1.0633;3.7902,.0373,-.3042; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0269358738 11 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;29;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;27;28;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1324,-1.1835,-.9111;-.646,.0222,-.0131;-1.136,-.1623,1.4789;-2.6876,-.2136,1.4657;-1.1931,1.3884,-.5824;-2.7443,1.3292,-.5612;-2.9911,-.038,.0055;-2.6845,-1.2008,-.8927;-.7088,-2.1183,-.5147;-.7211,-1.0527,-1.9245;-.6934,-1.0822,1.8917;-.746,.6764,2.077;-3.077,-1.1724,1.842;-3.1391,.5918,2.0658;-.7978,1.5367,-1.6;-.8072,2.2103,.04;-3.1802,1.4308,-1.5672;-3.1841,2.1113,.0771;-3.1175,-1.0562,-1.8948;-3.0887,-2.1398,-.4834;.9615,.0429,.0068;1.7354,1.2109,-.1529;1.7066,-1.1191,.2493;3.1556,1.126,.3326;1.3731,2.1059,-.6641;1.2438,-2.0305,.641;3.1733,.9986,1.4358;3.7476,2.018,.088;3.1675,-1.2066,-.1127;3.7081,-1.7932,.6599;3.2805,-1.7691,-1.0589;3.7916,.0367,-.3045; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0269525356 12 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;29;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;27;28;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1282,-1.1774,-.9069;-.625,.0229,-.0135;-1.1315,-.1616,1.4718;-2.6858,-.2129,1.4595;-1.1882,1.3817,-.5799;-2.7421,1.3232,-.559;-3.0179,-.0387,.006;-2.6826,-1.1955,-.8888;-.7119,-2.1175,-.5152;-.7236,-1.0519,-1.9237;-.695,-1.0818,1.8905;-.7479,.6756,2.0762;-3.0687,-1.1717,1.8425;-3.13,.5914,2.0666;-.7992,1.5359,-1.5991;-.8105,2.2097,.0394;-3.1716,1.4314,-1.5671;-3.1751,2.1118,.0759;-3.1091,-1.0565,-1.8945;-3.0797,-2.1396,-.4842;.956,.0434,.0067;1.7312,1.2082,-.1512;1.7036,-1.1167,.2487;3.154,1.1243,.3282;1.3606,2.116,-.6333;1.2389,-2.0371,.6165;3.1739,1.0001,1.432;3.7423,2.0181,.0815;3.1656,-1.2044,-.1088;3.7053,-1.7912,.6643;3.275,-1.7704,-1.0535;3.7932,.0358,-.3049; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0269752689 13 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;29;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;27;28;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1235,-1.1704,-.902;-.608,.0236,-.014;-1.1264,-.1608,1.4636;-2.6839,-.2122,1.453;-1.1828,1.3739,-.5771;-2.7397,1.3167,-.5568;-3.0446,-.0392,.0065;-2.6807,-1.1899,-.8847;-.7142,-2.1153,-.5148;-.7253,-1.0496,-1.922;-.6958,-1.0814,1.8874;-.7488,.6749,2.0737;-3.0594,-1.1711,1.843;-3.1199,.5908,2.0676;-.7996,1.5336,-1.5975;-.8133,2.2074,.0396;-3.162,1.4318,-1.5671;-3.165,2.1124,.0745;-3.0997,-1.0568,-1.8942;-3.0698,-2.1395,-.4851;.9532,.0441,.0065;1.7265,1.206,-.1485;1.7004,-1.1149,.2476;3.152,1.1228,.3229;1.3455,2.1267,-.5974;1.2328,-2.0433,.5902;3.175,1.0027,1.4274;3.736,2.0184,.0727;3.1632,-1.2023,-.1043;3.7011,-1.7881,.6708;3.2702,-1.7727,-1.0465;3.7946,.0347,-.3053; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0270027348 14 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;29;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;27;28;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1186,-1.1624,-.8967;-.5949,.0242,-.0145;-1.1211,-.16,1.4541;-2.6818,-.2116,1.4464;-1.1772,1.3651,-.5739;-2.7372,1.3102,-.5546;-3.0701,-.0398,.007;-2.6788,-1.1842,-.8805;-.7153,-2.1111,-.5131;-.7259,-1.0454,-1.9191;-.6953,-1.081,1.8818;-.7482,.6743,2.0689;-3.0496,-1.1705,1.8435;-3.1092,.5901,2.0687;-.7985,1.5294,-1.5952;-.815,2.2028,.041;-3.1518,1.4321,-1.5672;-3.1544,2.1131,.0728;-3.09,-1.057,-1.8939;-3.0594,-2.1393,-.4862;.9526,.0448,.0064;1.7217,1.2048,-.1442;1.6975,-1.1141,.2454;3.1499,1.1217,.3162;1.329,2.1373,-.5565;1.2255,-2.0488,.5626;3.1776,1.0076,1.4215;3.7293,2.0187,.0606;3.1605,-1.2005,-.0987;3.6954,-1.7837,.6805;3.2676,-1.777,-1.0372;3.7956,.0332,-.3058; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0270305446 15 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;29;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;27;28;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.114,-1.1536,-.8913;-.5858,.0247,-.0152;-1.1158,-.1593,1.4439;-2.6796,-.2111,1.4403;-1.172,1.3558,-.5707;-2.7349,1.3038,-.5528;-3.0922,-.0403,.0076;-2.677,-1.1786,-.8765;-.7152,-2.1052,-.5105;-.7256,-1.0394,-1.9155;-.6936,-1.0808,1.8737;-.7461,.6736,2.0623;-3.0395,-1.1702,1.844;-3.0982,.5893,2.07;-.7962,1.5237,-1.5924;-.8158,2.1965,.0434;-3.1417,1.4317,-1.5676;-3.144,2.1138,.0707;-3.0805,-1.0568,-1.8935;-3.049,-2.139,-.4871;.9536,.0456,.0062;1.7167,1.2053,-.1374;1.6945,-1.1146,.2414;3.1483,1.122,.3077;1.31,2.1501,-.5076;1.2171,-2.0546,.5329;3.1836,1.0172,1.4141;3.723,2.0193,.0426;3.158,-1.1997,-.0914;3.6882,-1.7771,.6955;3.2692,-1.7849,-1.024;3.7955,.0311,-.3065; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0270539504 16 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;29;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;27;28;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1107,-1.1457,-.8874;-.5783,.0251,-.0159;-1.1114,-.1594,1.4347;-2.6772,-.2111,1.4357;-1.1682,1.3479,-.5679;-2.7329,1.2988,-.5515;-3.1071,-.0405,.0083;-2.6755,-1.1739,-.8735;-.7141,-2.0987,-.5085;-.7247,-1.0321,-1.9125;-.691,-1.0817,1.8644;-.7424,.6721,2.0553;-3.031,-1.1705,1.8438;-3.0888,.5881,2.0713;-.7929,1.5184,-1.5893;-.8157,2.1895,.0466;-3.1335,1.4302,-1.5682;-3.1361,2.1143,.0683;-3.0735,-1.0558,-1.893;-3.0404,-2.1385,-.488;.9535,.0461,.006;1.7112,1.2081,-.1257;1.691,-1.117,.2337;3.1484,1.1247,.2968;1.2935,2.1587,-.4575;1.2085,-2.0594,.5041;3.1981,1.0354,1.4048;3.7178,2.0202,.0136;3.1565,-1.2005,-.0808;3.6783,-1.7653,.7213;3.2804,-1.7997,-1.003;3.7929,.028,-.3083; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0270384386 17 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;29;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;27;28;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1091,-1.1427,-.8865;-.5824,.0251,-.0164;-1.1088,-.1595,1.4311;-2.6756,-.2107,1.4339;-1.1665,1.3452,-.5679;-2.7319,1.2961,-.5522;-3.1108,-.0405,.0089;-2.6748,-1.1721,-.8717;-.7163,-2.0985,-.5104;-.7262,-1.03,-1.9131;-.6901,-1.0824,1.8616;-.7416,.6708,2.0547;-3.0256,-1.1699,1.8445;-3.0819,.5885,2.072;-.792,1.5177,-1.5892;-.82,2.1899,.0464;-3.1286,1.4279,-1.57;-3.1312,2.1148,.0652;-3.0696,-1.0561,-1.8923;-3.0346,-2.1384,-.4873;.9592,.0466,.0058;1.7084,1.2106,-.1139;1.6884,-1.1208,.2243;3.1508,1.129,.2867;1.2684,2.1883,-.381;1.1981,-2.073,.463;3.2159,1.0571,1.3954;3.7169,2.0203,-.0161;3.1566,-1.2024,-.0694;3.6733,-1.7512,.7484;3.2936,-1.817,-.9794;3.7887,.0249,-.311; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0270607008 18 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;29;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;27;28;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1096,-1.14,-.8874;-.5674,.0256,-.0168;-1.1082,-.1612,1.4285;-2.6738,-.2115,1.4337;-1.1666,1.3438,-.5665;-2.731,1.2957,-.552;-3.1152,-.0405,.0093;-2.6741,-1.1709,-.872;-.7125,-2.0929,-.5112;-.7246,-1.0229,-1.9122;-.6868,-1.0852,1.853;-.7356,.668,2.0495;-3.0242,-1.1709,1.8441;-3.0796,.5873,2.0733;-.7877,1.5156,-1.5861;-.8168,2.1836,.0506;-3.1273,1.4254,-1.5706;-3.1318,2.1157,.0631;-3.0706,-1.0546,-1.8921;-3.0336,-2.138,-.488;.9486,.0461,.0057;1.7043,1.2151,-.0995;1.6855,-1.1238,.2142;3.153,1.1321,.2784;1.2772,2.1604,-.3702;1.1948,-2.067,.4507;3.2425,1.0824,1.388;3.7112,2.0198,-.0547;3.1571,-1.2036,-.0594;3.6568,-1.7295,.7858;3.3213,-1.8399,-.9506;3.7854,.0227,-.3142; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0270299743 19 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;29;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;27;28;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.109,-1.1385,-.8893;-.5807,.0255,-.0172;-1.1071,-.1631,1.428;-2.6733,-.2125,1.4343;-1.166,1.3447,-.5652;-2.7313,1.2964,-.5519;-3.1132,-.0404,.0097;-2.6744,-1.1705,-.8729;-.7107,-2.0929,-.517;-.7255,-1.0176,-1.9148;-.6863,-1.0897,1.8485;-.7321,.6636,2.0516;-3.0258,-1.1723,1.8426;-3.0811,.585,2.0741;-.7856,1.5194,-1.584;-.8176,2.1838,.0549;-3.129,1.4244,-1.5703;-3.1356,2.1154,.0624;-3.074,-1.0521,-1.8919;-3.0362,-2.137,-.4898;.9582,.0458,.0059;1.7062,1.2111,-.0957;1.6834,-1.1266,.2064;3.1562,1.136,.2712;1.2554,2.1947,-.3171;1.1918,-2.0692,.4391;3.267,1.1062,1.3792;3.707,2.0189,-.0859;3.1581,-1.2041,-.0487;3.6447,-1.7038,.8217;3.3501,-1.8608,-.9189;3.7819,.0212,-.3169; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0270092319 20 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;29;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;27;28;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1092,-1.1379,-.8912;-.5774,.0255,-.0174;-1.106,-.1645,1.428;-2.6724,-.212,1.4338;-1.1658,1.3452,-.5653;-2.7312,1.2949,-.5528;-3.1121,-.0401,.0102;-2.6746,-1.1697,-.8721;-.7163,-2.0971,-.5237;-.7296,-1.0187,-1.9185;-.6884,-1.0913,1.8519;-.7344,.6606,2.0565;-3.0238,-1.1715,1.8436;-3.0767,.5866,2.0746;-.787,1.5243,-1.5842;-.8239,2.1883,.0543;-3.1265,1.4235,-1.572;-3.1325,2.1159,.061;-3.0728,-1.0529,-1.8917;-3.0325,-2.1376,-.4885;.9572,.0456,.0059;1.7012,1.2177,-.0808;1.6813,-1.1296,.1969;3.1599,1.1397,.2611;1.2608,2.1783,-.2956;1.1731,-2.1026,.3776;3.2777,1.1174,1.3665;3.7083,2.0186,-.1031;3.1603,-1.2038,-.0329;3.6441,-1.688,.8459;3.3568,-1.8725,-.8908;3.7786,.0182,-.3222; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0270132334 21 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;29;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;27;28;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1098,-1.1366,-.8927;-.5676,.0257,-.0179;-1.1056,-.1657,1.4275;-2.6714,-.2119,1.4335;-1.1661,1.3457,-.5647;-2.7307,1.2945,-.5532;-3.1131,-.0402,.0103;-2.6744,-1.1693,-.8718;-.7167,-2.0957,-.5271;-.7313,-1.017,-1.9203;-.6886,-1.0928,1.8513;-.7342,.6581,2.0571;-3.0245,-1.1702,1.8446;-3.0742,.5883,2.0735;-.7869,1.5272,-1.5828;-.827,2.1886,.0557;-3.1255,1.4214,-1.573;-3.1331,2.1158,.0592;-3.0744,-1.0538,-1.8909;-3.0306,-2.1372,-.4868;.9501,.0448,.0052;1.701,1.2166,-.0719;1.6779,-1.1355,.1834;3.1623,1.1414,.2529;1.239,2.2046,-.2332;1.1878,-2.0729,.3891;3.2928,1.1295,1.3574;3.7058,2.019,-.1241;3.1609,-1.2038,-.0209;3.6359,-1.6655,.8764;3.3761,-1.8874,-.8617;3.7761,.0171,-.3259; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0270026742 22 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;29;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;27;28;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1103,-1.1348,-.8951;-.5817,.0254,-.0185;-1.1053,-.1681,1.4261;-2.6702,-.2124,1.4353;-1.1661,1.3461,-.5632;-2.7303,1.2962,-.554;-3.1144,-.0401,.0104;-2.6744,-1.1704,-.8733;-.7124,-2.0907,-.5291;-.7304,-1.0088,-1.9208;-.6857,-1.0967,1.8421;-.7287,.6554,2.0518;-3.026,-1.1699,1.8464;-3.0735,.5889,2.0737;-.7829,1.5249,-1.5796;-.8238,2.1841,.0602;-3.1251,1.4207,-1.5741;-3.1364,2.117,.0571;-3.0778,-1.0551,-1.8912;-3.0313,-2.1375,-.4865;.9609,.0441,.0049;1.7,1.2196,-.059;1.6792,-1.1361,.1761;3.1657,1.1442,.2458;1.2453,2.1932,-.2165;1.1782,-2.0877,.3682;3.3175,1.1454,1.3505;3.7028,2.0188,-.1524;3.1629,-1.2038,-.0083;3.625,-1.64,.91;3.401,-1.9082,-.8286;3.7713,.0144,-.3325; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0270317017 23 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;29;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;27;28;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1057,-1.1318,-.8951;-.5754,.0255,-.0185;-1.1002,-.169,1.4232;-2.6812,-.2123,1.4305;-1.1614,1.3447,-.5614;-2.7413,1.2916,-.5516;-3.0914,-.0394,.0104;-2.6857,-1.1666,-.8702;-.7127,-2.0913,-.5313;-.737,-1.0005,-1.9252;-.6895,-1.1042,1.8354;-.7282,.6555,2.0507;-3.0238,-1.1736,1.8457;-3.07,.5935,2.0737;-.7851,1.525,-1.5804;-.8255,2.1822,.0683;-3.1216,1.4179,-1.5777;-3.1356,2.1186,.0603;-3.0769,-1.0523,-1.8937;-3.0287,-2.1392,-.4826;.9602,.0438,.0056;1.6977,1.2195,-.0548;1.6747,-1.1388,.1707;3.1642,1.1462,.2421;1.2435,2.1958,-.2026;1.1712,-2.0969,.3499;3.3411,1.1547,1.3441;3.6957,2.0172,-.1737;3.1618,-1.2025,-.0017;3.6135,-1.616,.9359;3.4273,-1.9234,-.7992;3.7698,.0131,-.3351; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0270524824 24 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;29;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;27;28;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1035,-1.1291,-.8976;-.57,.0258,-.0191;-1.0968,-.1714,1.4216;-2.6847,-.2114,1.4279;-1.1588,1.345,-.5597;-2.7449,1.2889,-.551;-3.0721,-.039,.0104;-2.6897,-1.1648,-.8679;-.7167,-2.0929,-.5387;-.7412,-1.0003,-1.9291;-.6928,-1.1066,1.8385;-.7307,.6514,2.0554;-3.0306,-1.1717,1.8356;-3.0742,.5965,2.0632;-.7877,1.5312,-1.5794;-.8306,2.1856,.0691;-3.1272,1.4077,-1.5744;-3.1407,2.1086,.0648;-3.0847,-1.0449,-1.8865;-3.0324,-2.1321,-.474;.9654,.0426,.0071;1.6917,1.2249,-.0441;1.6679,-1.1473,.1586;3.1641,1.1492,.2339;1.2333,2.196,-.1963;1.1661,-2.0942,.3452;3.343,1.1559,1.3329;3.6936,2.0187,-.1785;3.1614,-1.2021,.0155;3.6109,-1.603,.9551;3.4332,-1.9265,-.7726;3.7636,.0117,-.3419; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0270687045 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= 299 299 299 299 299 MxSgAt= 32 MxSgA2= 32. 25 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;29;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;27;28;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0989,-1.1263,-.9036;-.565,.0254,-.0198;-1.0916,-.1759,1.4213;-2.6855,-.2112,1.4271;-1.1537,1.3476,-.5564;-2.7453,1.2889,-.5496;-3.0551,-.0382,.0105;-2.6905,-1.1642,-.8674;-.7145,-2.0929,-.5529;-.746,-.9943,-1.9377;-.6955,-1.1134,1.8394;-.7288,.6438,2.0598;-3.0369,-1.1717,1.8318;-3.0751,.6008,2.0589;-.7867,1.5416,-1.5756;-.8334,2.1869,.0761;-3.1298,1.4047,-1.5735;-3.144,2.1053,.0701;-3.0923,-1.0432,-1.884;-3.0317,-2.1301,-.4665;.9584,.0414,.0063;1.6911,1.2229,-.0423;1.6687,-1.1471,.1566;3.1583,1.1491,.2288;1.2241,2.2013,-.1906;1.1587,-2.1018,.3331;3.3378,1.1444,1.3269;3.6905,2.02,-.1757;3.1583,-1.1999,.0329;3.6054,-1.5722,.9887;3.4473,-1.9403,-.7389;3.752,.0103,-.3522; 1 open 1 0 1 -580.412946823515 -580.486299596133 -0.073352772618 -580.566803789915 -0.080504193782 -580.586378351390 -0.019574561475 -580.589292511939 -0.002914160549 -580.591560577949 -0.002268066010 -580.592290301618 -0.000729723669 -580.592740082290 -0.000449780672 -580.592991142348 -0.000251060057 -580.593140245786 -0.000149103438 -580.593256208911 -0.000115963125 -580.593319908666 -0.000063699755 -580.593353682162 -0.000033773496 -580.593367621688 -0.000013939526 -580.593369387759 -0.000001766070 -580.593369816860 -0.000000429101 -580.593344369821 0.000025447039 -580.593344962616 -0.000000592795 -580.593344974374 -0.000000011758 -580.593344979943 -0.000000005570 -580.593344981319 -0.000000001376 -580.593344981906 -0.000000000587 -580.593344982356 -0.000000000450 -580.593344982497 -0.000000000141 -580.593344982516 -0.000000000020 -580.593344982527 -0.000000000010 -580.593344983 26 0.2205 5.740236004011e+02 -3.192318343526e+03 1.114194733595e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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. 0.2205 Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111 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. 9607 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 96 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 93 vectors produced by pass 0 Test12= 2.46D-14 1.01D-09 XBig12= 3.16D-01 2.73D-01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.46D-14 1.01D-09 XBig12= 2.66D-02 5.34D-02. 93 vectors produced by pass 2 Test12= 2.46D-14 1.01D-09 XBig12= 1.32D-03 8.93D-03. 93 vectors produced by pass 3 Test12= 2.46D-14 1.01D-09 XBig12= 2.86D-05 9.74D-04. 93 vectors produced by pass 4 Test12= 2.46D-14 1.01D-09 XBig12= 4.01D-07 6.70D-05. 93 vectors produced by pass 5 Test12= 2.46D-14 1.01D-09 XBig12= 3.92D-09 5.74D-06. 93 vectors produced by pass 6 Test12= 2.46D-14 1.01D-09 XBig12= 3.61D-11 4.23D-07. 58 vectors produced by pass 7 Test12= 2.46D-14 1.01D-09 XBig12= 3.07D-13 4.57D-08. 10 vectors produced by pass 8 Test12= 2.46D-14 1.01D-09 XBig12= 2.55D-15 3.42D-09. 2 vectors produced by pass 9 Test12= 2.46D-14 1.01D-09 XBig12= 4.04D-16 1.94D-09. InvSVY: IOpt=1 It= 1 EMax= 5.90D-16 Solved reduced A of dimension 721 with 99 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 236.808 1.381 166.692 0.902 -6.572 131.215 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C C C C C C C C H H H H H H H H H H H H C C C C H H H H C H H O 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 13 13 13 13 1 1 1 1 13 1 1 17 0.05582 -0.00306 0.05361 -0.01925 0.05049 -0.01781 0.09568 -0.01737 0.00024 0.00014 0.00008 0.00007 0.00092 0.00103 0.00021 0.00033 0.00101 0.00095 0.00105 0.00093 0.16480 -0.05999 -0.04775 0.01678 0.00573 0.00576 -0.00149 0.00012 0.02126 -0.00586 -0.00455 -0.02157 31.37894 -1.71822 30.13533 -10.81803 28.37940 -10.01001 53.78339 -9.76203 0.54553 0.31718 0.18717 0.14588 2.05824 2.30507 0.46591 0.74869 2.25881 2.11777 2.33582 2.06737 92.63598 -33.71884 -26.84214 9.43054 12.80502 12.87169 -3.32930 0.26678 11.94802 -13.09046 -10.16120 6.53679 11.19679 -0.61310 10.75304 -3.86014 10.12647 -3.57182 19.19125 -3.48334 0.19466 0.11318 0.06679 0.05206 0.73443 0.82251 0.16625 0.26715 0.80600 0.75567 0.83348 0.73769 33.05482 -12.03172 -9.57794 3.36505 4.56915 4.59294 -1.18798 0.09519 4.26335 -4.67100 -3.62577 2.33249 10.46689 -0.57314 10.05207 -3.60850 9.46635 -3.33898 17.94021 -3.25626 0.18197 0.10580 0.06243 0.04866 0.68656 0.76889 0.15541 0.24973 0.75346 0.70641 0.77914 0.68960 30.90004 -11.24739 -8.95358 3.14569 4.27130 4.29353 -1.11054 0.08899 3.98543 -4.36651 -3.38941 2.18044 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 0.003979 -0.105472 0.003954 -0.002347 0.003543 -0.000951 0.347064 -0.000794 -0.002962 -0.000542 -0.001135 -0.000620 -0.002009 -0.001959 -0.001330 -0.003618 -0.001926 -0.002006 -0.001929 -0.002055 0.153581 0.031194 0.051634 0.010621 0.010546 0.007521 0.000122 -0.002626 0.010871 -0.001526 -0.000535 -0.105440 0.001809 0.051598 -0.016027 0.000079 0.007450 0.001013 -0.173538 0.000651 0.002887 -0.001277 0.001304 -0.000190 -0.001129 -0.002158 -0.000123 0.002861 0.001332 0.004332 -0.000409 0.003789 -0.159990 0.098946 0.110294 -0.004913 -0.000553 -0.001508 -0.000667 0.001276 -0.005408 0.000304 -0.000416 0.036760 -0.005788 0.053874 0.012073 0.002269 -0.010993 -0.000062 -0.173526 0.000143 0.000075 0.001818 -0.000170 0.000811 0.003138 0.004117 0.001454 0.000756 0.000594 -0.002326 0.002338 -0.001734 0.006410 -0.130140 -0.161929 -0.005707 -0.009993 -0.006013 0.000545 0.001350 -0.005463 0.001223 0.000950 0.068680 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 -0.012725 -0.004014 -0.001656 0.000424 0.015481 -0.003011 0.013283 0.002734 -0.003106 -0.000485 -0.001268 0.000739 0.000106 0.000050 0.001079 0.003091 -0.001018 -0.001126 0.000725 0.000715 0.001253 0.089093 -0.056250 -0.005956 0.012757 -0.013798 0.000881 -0.001077 -0.000196 0.000944 0.000353 0.051487 -0.010532 0.003388 0.017185 -0.002978 -0.007547 0.001151 -0.005527 0.001768 -0.001063 -0.003085 0.002451 0.002841 -0.000734 -0.000904 -0.002855 -0.000155 0.000453 0.000304 0.000562 0.000436 0.001692 0.176025 -0.147887 0.000882 -0.001197 0.002881 -0.002446 -0.000560 -0.007288 -0.000506 0.001896 -0.013740 0.013786 0.000581 -0.005452 -0.000326 -0.012700 -0.000636 -0.000283 0.000919 -0.000682 0.000719 -0.001656 0.002201 -0.002741 0.001314 -0.001087 0.000986 -0.003362 -0.000359 0.003113 0.001994 0.037742 -0.119336 -0.090822 -0.000682 0.010079 0.007448 -0.000745 -0.001329 0.001838 0.000379 -0.000819 0.004411 0.0616 -0.5762 0.815 0.7864 0.5309 0.3158 -0.6146 0.6215 0.4858 -0.0163 -0.0088 0.0252 -2.191 -1.186 3.378 -0.782 -0.423 1.205 -0.731 -0.396 1.127 1 C 13 0.9994 0.0256 -0.0213 -0.0294 0.9782 -0.2056 0.0156 0.2061 0.9784 -0.1056 0.0516 0.0541 -14.177 6.924 7.253 -5.059 2.471 2.588 -4.729 2.31 2.419 2 C 13 -0.1323 0.9577 0.2556 0.7813 0.2595 -0.5677 0.61 -0.1246 0.7825 -0.0173 -0.0091 0.0263 -2.315 -1.219 3.534 -0.826 -0.435 1.261 -0.772 -0.407 1.179 3 C 13 0.8979 -0.0611 0.4359 -0.0016 0.9898 0.1421 -0.4401 -0.1284 0.8887 -0.0038 0.0 0.0038 -0.513 0.004 0.509 -0.183 0.001 0.182 -0.171 0.001 0.17 4 C 13 -0.0264 0.4668 0.884 0.8022 -0.5177 0.2974 0.5964 0.717 -0.3608 -0.0175 -0.0092 0.0267 -2.345 -1.24 3.585 -0.837 -0.443 1.279 -0.782 -0.414 1.196 5 C 13 0.8149 0.5492 -0.1851 -0.0327 0.3624 0.9314 -0.5786 0.753 -0.3133 -0.0032 -3.0E-4 0.0036 -0.435 -0.047 0.482 -0.155 -0.017 0.172 -0.145 -0.016 0.161 6 C 13 -0.0196 0.9265 0.3759 0.0194 -0.3755 0.9266 0.9996 0.0255 -0.0106 -0.1739 -0.1735 0.3475 -23.34 -23.286 46.626 -8.328 -8.309 16.637 -7.785 -7.767 15.553 7 C 13 0.809 -0.5106 -0.2913 -0.0427 -0.5453 0.8372 0.5863 0.6648 0.463 -0.0032 -5.0E-4 0.0037 -0.424 -0.073 0.497 -0.151 -0.026 0.177 -0.141 -0.024 0.166 8 C 13 0.885 0.3887 0.2562 -0.2555 -0.0543 0.9653 -0.3892 0.9197 -0.0512 -0.0046 4.0E-4 0.0042 -2.472 0.21 2.262 -0.882 0.075 0.807 -0.825 0.07 0.754 9 H 1 0.8233 -0.0063 0.5676 0.0957 0.9871 -0.128 -0.5595 0.1597 0.8133 -0.0027 -0.0014 0.0041 -1.422 -0.756 2.178 -0.507 -0.27 0.777 -0.474 -0.252 0.727 10 H 1 0.7669 -0.0201 -0.6415 0.4351 0.751 0.4967 -0.4718 0.66 -0.5847 -0.0032 -5.0E-4 0.0037 -1.682 -0.281 1.962 -0.6 -0.1 0.7 -0.561 -0.094 0.655 11 H 1 -0.6629 -0.3363 0.6689 -0.5516 0.8235 -0.1327 0.5062 0.4569 0.7314 -0.0031 -0.001 0.0042 -1.66 -0.555 2.215 -0.592 -0.198 0.79 -0.554 -0.185 0.739 12 H 1 0.4176 0.7971 0.4362 0.9023 -0.4203 -0.0958 -0.107 -0.4336 0.8947 -0.0026 -0.002 0.0046 -1.373 -1.056 2.43 -0.49 -0.377 0.867 -0.458 -0.352 0.81 13 H 1 -0.4394 0.868 -0.2313 0.8881 0.4584 0.0329 -0.1346 0.1909 0.9723 -0.0025 -0.002 0.0045 -1.352 -1.05 2.401 -0.482 -0.374 0.857 -0.451 -0.35 0.801 14 H 1 0.8565 -0.125 0.5008 -0.0806 0.9259 0.369 -0.5099 -0.3564 0.7829 -0.0032 -7.0E-4 0.0038 -1.685 -0.347 2.032 -0.601 -0.124 0.725 -0.562 -0.116 0.678 15 H 1 0.9212 -0.3783 0.0912 -0.1722 -0.1859 0.9674 0.349 0.9068 0.2364 -0.0049 6.0E-4 0.0043 -2.616 0.317 2.299 -0.933 0.113 0.82 -0.873 0.106 0.767 16 H 1 0.5285 0.6238 0.5758 0.8332 -0.2512 -0.4926 -0.1627 0.7401 -0.6526 -0.0026 -0.0019 0.0045 -1.405 -1.006 2.412 -0.501 -0.359 0.861 -0.469 -0.336 0.804 17 H 1 -0.5906 -0.0548 0.8051 0.7885 0.173 0.5902 -0.1716 0.9834 -0.059 -0.0025 -0.002 0.0046 -1.347 -1.08 2.428 -0.481 -0.385 0.866 -0.449 -0.36 0.81 18 H 1 -0.4705 0.7696 -0.4317 0.8721 0.3312 -0.3601 0.1342 0.546 0.827 -0.0026 -0.0019 0.0045 -1.387 -1.006 2.393 -0.495 -0.359 0.854 -0.463 -0.336 0.798 19 H 1 -0.4969 -0.2107 0.8418 0.8591 -0.2567 0.4429 0.1227 0.9432 0.3086 -0.0025 -0.002 0.0045 -1.329 -1.09 2.419 -0.474 -0.389 0.863 -0.443 -0.364 0.807 20 H 1 -0.0027 0.9774 -0.2113 -0.0138 0.2112 0.9773 0.9999 0.0056 0.0129 -0.1682 0.0145 0.1536 -22.565 1.952 20.613 -8.052 0.696 7.355 -7.527 0.651 6.876 21 C 13 -0.5129 0.3502 0.7838 0.6177 -0.4834 0.6202 0.5961 0.8023 0.0316 -0.2986 0.1382 0.1604 -40.075 18.545 21.529 -14.3 6.617 7.682 -13.367 6.186 7.181 22 C 13 0.4436 0.2713 0.8542 0.7427 0.4222 -0.5198 -0.5017 0.8649 -0.0142 -0.2676 0.1232 0.1444 -35.906 16.526 19.379 -12.812 5.897 6.915 -11.977 5.513 6.464 23 C 13 0.2951 0.9155 0.2736 -0.1404 -0.2417 0.9602 0.9451 -0.3218 0.0572 -0.007 -0.0057 0.0127 -0.944 -0.76 1.705 -0.337 -0.271 0.608 -0.315 -0.254 0.569 24 C 13 0.2949 -0.6106 0.735 -0.5308 0.5349 0.6574 0.7945 0.584 0.1664 -0.0188 -8.0E-4 0.0197 -10.056 -0.44 10.496 -3.588 -0.157 3.745 -3.354 -0.147 3.501 25 H 1 0.4505 0.6796 -0.5789 0.4134 0.416 0.81 0.7913 -0.6042 -0.0936 -0.017 -7.0E-4 0.0177 -9.069 -0.383 9.452 -3.236 -0.137 3.373 -3.025 -0.128 3.153 26 H 1 0.7501 -0.1194 0.6505 -0.1042 0.95 0.2944 -0.6531 -0.2886 0.7001 -0.0021 -0.001 0.0031 -1.141 -0.531 1.672 -0.407 -0.189 0.596 -0.381 -0.177 0.558 27 H 1 0.9337 0.2931 0.2056 -0.3506 0.6319 0.6913 -0.0727 0.7175 -0.6927 -0.0031 4.0E-4 0.0027 -1.647 0.223 1.424 -0.588 0.08 0.508 -0.549 0.075 0.475 28 H 1 0.3089 -0.4195 0.8536 0.1883 0.9067 0.3775 0.9323 -0.0441 -0.3591 -0.009 -0.0047 0.0137 -1.208 -0.628 1.837 -0.431 -0.224 0.655 -0.403 -0.21 0.613 29 C 13 0.9009 -0.3925 0.1853 0.4267 0.879 -0.2126 -0.0794 0.2706 0.9594 -0.002 7.0E-4 0.0014 -1.089 0.357 0.732 -0.389 0.128 0.261 -0.363 0.119 0.244 30 H 1 0.7294 -0.4056 -0.5509 0.436 0.8962 -0.0826 0.5272 -0.1799 0.8305 -0.0022 -2.0E-4 0.0023 -1.154 -0.09 1.244 -0.412 -0.032 0.444 -0.385 -0.03 0.415 31 H 1 -1.19605956e+00 -1.22836685e-01 2.08834881e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 1 1 1 1 6 1 1 8 0.000000138 0.000000114 0.000000551 0.000002065 -0.000000318 -0.000000069 -0.000000385 0.000000602 -0.000000372 0.000000206 0.000000585 -0.000000445 -0.000000314 -0.000000095 -0.000000002 0.000000525 0.000000285 -0.000000795 -0.000001900 0.000000520 0.000000142 -0.000000128 -0.000000072 0.000000748 -0.000000406 -0.000000214 0.000000874 -0.000000109 -0.000000823 0.000000494 -0.000000236 0.000001058 0.000000430 0.000000202 0.000001137 -0.000000131 -0.000000215 0.000001509 0.000000418 -0.000000090 0.000001488 -0.000000307 0.000000579 -0.000000635 -0.000001235 0.000000417 0.000000179 -0.000000984 0.000000250 -0.000000252 -0.000000657 0.000000435 0.000000372 -0.000001166 -0.000000126 -0.000000263 0.000000263 -0.000000382 0.000000185 0.000000892 -0.000002040 -0.000000126 -0.000000096 0.000000958 -0.000000109 -0.000000607 0.000000838 -0.000000419 0.000000608 -0.000000079 -0.000000050 -0.000000936 0.000000313 -0.000000735 -0.000000542 -0.000000561 -0.000000091 0.000000832 0.000000182 0.000000081 -0.000000096 0.000000340 -0.000000748 -0.000000607 -0.000000199 -0.000000080 0.000000849 -0.000000155 -0.000000554 0.000001120 -0.000000300 -0.000001166 0.000000809 0.000000176 -0.000001362 0.000000018 0.000002065 0.000000683 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 0 1 -580.395341985829 -580.473709259100 -0.078367273271 -580.563445833646 -0.089736574547 -580.584888275017 -0.021442441370 -580.588490266829 -0.003601991813 -580.591541965640 -0.003051698810 -580.592592593299 -0.001050627659 -580.593318692493 -0.000726099194 -580.593923833210 -0.000605140717 -580.594318999052 -0.000395165842 -580.594650709192 -0.000331710140 -580.594839812941 -0.000189103749 -580.594992646677 -0.000152833735 -580.595091458639 -0.000098811962 -580.595132494688 -0.000041036049 -580.595141033399 -0.000008538711 -580.595144328249 -0.000003294850 -580.595145029899 -0.000000701650 -580.595145311494 -0.000000281595 -580.595145275208 0.000000036285 -580.595132455702 0.000012819507 -580.595133032359 -0.000000576657 -580.595133040698 -0.000000008339 -580.595133046508 -0.000000005811 -580.595133047068 -0.000000000560 -580.595133047180 -0.000000000111 -580.595133047208 -0.000000000028 -580.595133047220 -0.000000000012 -580.595133047226 -0.000000000006 -580.595133047240 -0.000000000014 -580.595133047248 -0.000000000008 -580.595133047261 -0.000000000013 -580.595133047285 -0.000000000024 -580.595133047322 -0.000000000038 -580.595133047321 0.000000000001 -580.595133047332 -0.000000000011 -580.595133047331 0.000000000001 -580.595133047 37 -0.0000 5.740682090851e+02 -3.192906774797e+03 1.114459172283e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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 -580.377713720797 -580.462217374555 -0.084503653758 -580.563583187225 -0.101365812670 -580.586216489278 -0.022633302053 -580.590325547376 -0.004109058098 -580.593806182227 -0.003480634852 -580.594962064945 -0.001155882718 -580.595805063501 -0.000842998556 -580.596639117276 -0.000834053775 -580.597124420325 -0.000485303048 -580.597535913549 -0.000411493224 -580.597733294524 -0.000197380975 -580.597860278541 -0.000126984017 -580.597890808777 -0.000030530236 -580.597893800845 -0.000002992067 -580.597862642933 0.000031157912 -580.597863264783 -0.000000621850 -580.597863279042 -0.000000014260 -580.597863293454 -0.000000014412 -580.597863295407 -0.000000001953 -580.597863295925 -0.000000000517 -580.597863296192 -0.000000000268 -580.597863296324 -0.000000000132 -580.597863296427 -0.000000000103 -580.597863296527 -0.000000000100 -580.597863296597 -0.000000000070 -580.597863296664 -0.000000000068 -580.597863296740 -0.000000000075 -580.597863296783 -0.000000000043 -580.597863296788 -0.000000000005 -580.597863296791 -0.000000000003 -580.597863297 31 0.0000 5.741363495627e+02 -3.193172258437e+03 1.114562582444e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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 -580.362539326189 -580.453301586943 -0.090762260754 -580.566352196143 -0.113050609200 -580.589028067436 -0.022675871293 -580.593341290308 -0.004313222872 -580.596826016865 -0.003484726557 -580.597890811469 -0.001064794604 -580.598728657313 -0.000837845844 -580.599647906445 -0.000919249132 -580.600142249774 -0.000494343329 -580.600543042105 -0.000400792331 -580.600691524147 -0.000148482043 -580.600752657136 -0.000061132988 -580.600760756947 -0.000008099812 -580.600730785946 0.000029971001 -580.600731402806 -0.000000616860 -580.600731423898 -0.000000021092 -580.600731435461 -0.000000011564 -580.600731437940 -0.000000002479 -580.600731439068 -0.000000001128 -580.600731439436 -0.000000000368 -580.600731439514 -0.000000000078 -580.600731439548 -0.000000000035 -580.600731439561 -0.000000000013 -580.600731439581 -0.000000000020 -580.600731439588 -0.000000000007 -580.600731439598 -0.000000000010 -580.600731439607 -0.000000000009 -580.600731439603 0.000000000004 -580.600731440 29 0.0000 5.741841437621e+02 -3.192703042899e+03 1.114311691794e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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 -580.340014834155 -580.440266077255 -0.100251243100 -580.569814259420 -0.129548182165 -580.591782170325 -0.021967910905 -580.596116892515 -0.004334722190 -580.599466581946 -0.003349689431 -580.600441993663 -0.000975411717 -580.601257728813 -0.000815735150 -580.602233389121 -0.000975660307 -580.602737215606 -0.000503826486 -580.603109201775 -0.000371986169 -580.603197721502 -0.000088519727 -580.603222262773 -0.000024541271 -580.603224696288 -0.000002433515 -580.603185242466 0.000039453822 -580.603185855727 -0.000000613261 -580.603185872267 -0.000000016540 -580.603185878915 -0.000000006648 -580.603185880569 -0.000000001654 -580.603185881218 -0.000000000649 -580.603185881486 -0.000000000268 -580.603185881534 -0.000000000048 -580.603185881536 -0.000000000003 -580.603185881540 -0.000000000004 -580.603185882 24 0.0000 5.742211360839e+02 -3.191717117099e+03 1.113807673026e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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 -580.307722551373 -580.421237108145 -0.113514556773 -580.573390715036 -0.152153606890 -580.594003451278 -0.020612736242 -580.598287553932 -0.004284102654 -580.601459438457 -0.003171884525 -580.602388623671 -0.000929185214 -580.603166993705 -0.000778370034 -580.604115044155 -0.000948050450 -580.604620518926 -0.000505474771 -580.604944332160 -0.000323813234 -580.604998297170 -0.000053965010 -580.605011627983 -0.000013330814 -580.605012861256 -0.000001233273 -580.604967685031 0.000045176224 -580.604968299983 -0.000000614952 -580.604968315946 -0.000000015963 -580.604968321780 -0.000000005833 -580.604968323323 -0.000000001543 -580.604968323876 -0.000000000553 -580.604968324131 -0.000000000255 -580.604968324169 -0.000000000038 -580.604968324191 -0.000000000023 -580.604968324214 -0.000000000022 -580.604968324221 -0.000000000008 -580.604968324246 -0.000000000025 -580.604968324257 -0.000000000011 -580.604968324260 -0.000000000003 -580.604968324262 -0.000000000003 -580.604968324 29 0.0000 5.742379550640e+02 -3.189850788343e+03 1.112872992314e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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 -580.279616787239 -580.369785262890 -0.090168475650 -580.582567869478 -0.212782606588 -580.596086316977 -0.013518447499 -580.599994841823 -0.003908524845 -580.602948639142 -0.002953797320 -580.603839805424 -0.000891166282 -580.604708941795 -0.000869136371 -580.605456590443 -0.000747648647 -580.605951744832 -0.000495154389 -580.606180941367 -0.000229196535 -580.606236409128 -0.000055467761 -580.606243528920 -0.000007119792 -580.606221262665 0.000022266256 -580.606221993055 -0.000000730390 -580.606222018973 -0.000000025918 -580.606222037562 -0.000000018589 -580.606222043182 -0.000000005620 -580.606222045049 -0.000000001867 -580.606222045741 -0.000000000692 -580.606222045875 -0.000000000134 -580.606222045975 -0.000000000100 -580.606222046137 -0.000000000162 -580.606222046259 -0.000000000122 -580.606222046332 -0.000000000073 -580.606222046331 0.000000000001 -580.606222046 26 -0.0000 5.742139419841e+02 -3.187022961460e+03 1.111477005430e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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 -580.265455382838 -580.361871981733 -0.096416598895 -580.583755213984 -0.221883232251 -580.597251054689 -0.013495840705 -580.601119645802 -0.003868591113 -580.603934110403 -0.002814464601 -580.604822711174 -0.000888600771 -580.605684625472 -0.000861914298 -580.606404346657 -0.000719721184 -580.606928019739 -0.000523673083 -580.607146612397 -0.000218592658 -580.607192997238 -0.000046384841 -580.607198584960 -0.000005587721 -580.607177327788 0.000021257172 -580.607178084667 -0.000000756879 -580.607178105677 -0.000000021010 -580.607178120667 -0.000000014990 -580.607178124293 -0.000000003626 -580.607178125504 -0.000000001211 -580.607178125988 -0.000000000484 -580.607178126077 -0.000000000088 -580.607178126135 -0.000000000059 -580.607178126228 -0.000000000093 -580.607178126312 -0.000000000083 -580.607178126349 -0.000000000037 -580.607178126355 -0.000000000006 -580.607178126 26 0.0000 5.742415653977e+02 -3.184844137759e+03 1.110375263167e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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 -580.257184601215 -580.357011316008 -0.099826714794 -580.584796399718 -0.227785083710 -580.598420941792 -0.013624542074 -580.602303751143 -0.003882809351 -580.605044000264 -0.002740249121 -580.605925948072 -0.000881947809 -580.606735480228 -0.000809532156 -580.607396512894 -0.000661032665 -580.607893340830 -0.000496827936 -580.608105410360 -0.000212069530 -580.608151299988 -0.000045889628 -580.608156611998 -0.000005312011 -580.608124488091 0.000032123907 -580.608125211344 -0.000000723253 -580.608125233631 -0.000000022288 -580.608125251360 -0.000000017728 -580.608125255674 -0.000000004315 -580.608125257094 -0.000000001420 -580.608125257519 -0.000000000425 -580.608125257550 -0.000000000031 -580.608125257571 -0.000000000021 -580.608125257574 -0.000000000003 -580.608125257588 -0.000000000015 -580.608125257591 -0.000000000003 -580.608125257596 -0.000000000005 -580.608125257596 0.000000000000 -580.608125258 27 0.0000 5.741926297593e+02 -3.181606460218e+03 1.108785221555e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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 -580.231168602756 -580.341869678121 -0.110701075364 -580.585491353087 -0.243621674967 -580.599591323042 -0.014099969955 -580.603501836214 -0.003910513172 -580.606064355876 -0.002562519662 -580.606967901064 -0.000903545188 -580.607720681081 -0.000752780017 -580.608321149930 -0.000600468849 -580.608770831716 -0.000449681786 -580.608980172417 -0.000209340701 -580.609025508837 -0.000045336420 -580.609030350608 -0.000004841771 -580.608996513699 0.000033836910 -580.608997203461 -0.000000689762 -580.608997220594 -0.000000017133 -580.608997234643 -0.000000014049 -580.608997237716 -0.000000003073 -580.608997238904 -0.000000001188 -580.608997239536 -0.000000000632 -580.608997239747 -0.000000000211 -580.608997239914 -0.000000000168 -580.608997240139 -0.000000000224 -580.608997240304 -0.000000000166 -580.608997240354 -0.000000000050 -580.608997240363 -0.000000000009 -580.608997240372 -0.000000000010 -580.608997240 27 0.0000 5.742101814179e+02 -3.179276198385e+03 1.107610980849e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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 -580.239327258764 -580.347062938102 -0.107735679338 -580.586395385154 -0.239332447052 -580.600367454584 -0.013972069429 -580.604259758973 -0.003892304390 -580.606844787857 -0.002585028884 -580.607735929300 -0.000891141443 -580.608495448936 -0.000759519635 -580.609105927156 -0.000610478220 -580.609563323652 -0.000457396497 -580.609773876728 -0.000210553075 -580.609825757562 -0.000051880834 -580.609831379441 -0.000005621879 -580.609785934641 0.000045444800 -580.609786617863 -0.000000683222 -580.609786636697 -0.000000018834 -580.609786652302 -0.000000015605 -580.609786655798 -0.000000003497 -580.609786657117 -0.000000001319 -580.609786657782 -0.000000000665 -580.609786657974 -0.000000000192 -580.609786658117 -0.000000000143 -580.609786658336 -0.000000000219 -580.609786658494 -0.000000000159 -580.609786658546 -0.000000000051 -580.609786658547 -0.000000000002 -580.609786659 26 0.0000 5.741813201516e+02 -3.176219471472e+03 1.106099547701e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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 -580.210929044315 -580.330588350020 -0.119659305705 -580.586554837895 -0.255966487875 -580.601346575209 -0.014791737314 -580.605327784512 -0.003981209303 -580.607774404859 -0.002446620347 -580.608692361285 -0.000917956426 -580.609367682548 -0.000675321263 -580.609889601262 -0.000521918714 -580.610302190131 -0.000412588869 -580.610522543321 -0.000220353190 -580.610569283470 -0.000046740149 -580.610574016496 -0.000004733026 -580.610520350914 0.000053665583 -580.610520997505 -0.000000646591 -580.610521012138 -0.000000014633 -580.610521026528 -0.000000014390 -580.610521029066 -0.000000002538 -580.610521030114 -0.000000001048 -580.610521030702 -0.000000000588 -580.610521030923 -0.000000000221 -580.610521031081 -0.000000000158 -580.610521031276 -0.000000000194 -580.610521031406 -0.000000000130 -580.610521031468 -0.000000000062 -580.610521031472 -0.000000000005 -580.610521031479 -0.000000000007 -580.610521031480 -0.000000000000 -580.610521031 28 0.0000 5.741919115712e+02 -3.173842069105e+03 1.104906043593e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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 -580.217318417705 -580.334596850479 -0.117278432774 -580.587385585526 -0.252788735047 -580.602052069640 -0.014666484113 -580.606018153810 -0.003966084171 -580.608476430167 -0.002458276356 -580.609381149326 -0.000904719159 -580.610055287707 -0.000674138381 -580.610578475961 -0.000523188254 -580.610999950767 -0.000421474807 -580.611219686359 -0.000219735591 -580.611267759219 -0.000048072860 -580.611272833841 -0.000005074622 -580.611205599961 0.000067233880 -580.611206221883 -0.000000621922 -580.611206237484 -0.000000015601 -580.611206253537 -0.000000016053 -580.611206256470 -0.000000002933 -580.611206257604 -0.000000001133 -580.611206258077 -0.000000000473 -580.611206258176 -0.000000000099 -580.611206258247 -0.000000000071 -580.611206258312 -0.000000000065 -580.611206258384 -0.000000000072 -580.611206258406 -0.000000000022 -580.611206258419 -0.000000000014 -580.611206258431 -0.000000000012 -580.611206258420 0.000000000012 -580.611206258 28 0.0000 5.741662857676e+02 -3.170891528326e+03 1.103445012941e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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 -580.196311099269 -580.322577218531 -0.126266119262 -580.587338818821 -0.264761600289 -580.602825362860 -0.015486544039 -580.606895222978 -0.004069860118 -580.609276466082 -0.002381243104 -580.610190792322 -0.000914326240 -580.610794008921 -0.000603216600 -580.611251957416 -0.000457948495 -580.611634851178 -0.000382893762 -580.611859936054 -0.000225084876 -580.611910171272 -0.000050235218 -580.611915524644 -0.000005353372 -580.611842827704 0.000072696941 -580.611843464613 -0.000000636910 -580.611843477330 -0.000000012717 -580.611843495177 -0.000000017847 -580.611843497579 -0.000000002403 -580.611843498646 -0.000000001067 -580.611843499260 -0.000000000613 -580.611843499522 -0.000000000263 -580.611843499705 -0.000000000183 -580.611843499915 -0.000000000210 -580.611843500042 -0.000000000127 -580.611843500101 -0.000000000060 -580.611843500109 -0.000000000008 -580.611843500111 -0.000000000002 -580.611843500122 -0.000000000011 -580.611843500 28 0.0000 5.741735756403e+02 -3.168443603289e+03 1.102218085385e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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 -580.198351980030 -580.323983685851 -0.125631705821 -580.587976280282 -0.263992594432 -580.603450305782 -0.015474025500 -580.607522520479 -0.004072214697 -580.609901478704 -0.002378958225 -580.610806518182 -0.000905039478 -580.611400350324 -0.000593832142 -580.611848591688 -0.000448241364 -580.612224098471 -0.000375506783 -580.612448652321 -0.000224553850 -580.612502450719 -0.000053798398 -580.612508022300 -0.000005571581 -580.612429601827 0.000078420474 -580.612430229817 -0.000000627990 -580.612430243873 -0.000000014056 -580.612430261385 -0.000000017513 -580.612430264019 -0.000000002634 -580.612430265193 -0.000000001174 -580.612430265886 -0.000000000693 -580.612430266147 -0.000000000262 -580.612430266349 -0.000000000202 -580.612430266564 -0.000000000214 -580.612430266730 -0.000000000166 -580.612430266778 -0.000000000048 -580.612430266788 -0.000000000011 -580.612430266793 -0.000000000005 -580.612430266799 -0.000000000006 -580.612430267 28 0.0000 5.741534095929e+02 -3.165601718307e+03 1.100808458855e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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 -580.183651368944 -580.315640669959 -0.131989301015 -580.587889273000 -0.272248603041 -580.604048261344 -0.016158988345 -580.608228201549 -0.004179940205 -580.610575702165 -0.002347500616 -580.611482179067 -0.000906476901 -580.612020953458 -0.000538774391 -580.612415345549 -0.000394392091 -580.612761120919 -0.000345775369 -580.612987179407 -0.000226058488 -580.613043500221 -0.000056320814 -580.613049320361 -0.000005820140 -580.612966231130 0.000083089231 -580.612966823742 -0.000000592612 -580.612966835522 -0.000000011780 -580.612966853710 -0.000000018188 -580.612966855817 -0.000000002108 -580.612966856744 -0.000000000926 -580.612966857298 -0.000000000555 -580.612966857540 -0.000000000241 -580.612966857726 -0.000000000186 -580.612966857907 -0.000000000181 -580.612966858043 -0.000000000137 -580.612966858093 -0.000000000050 -580.612966858104 -0.000000000011 -580.612966858110 -0.000000000006 -580.612966858108 0.000000000002 -580.612966858 28 0.0000 5.741553499732e+02 -3.163070140816e+03 1.099542462118e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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 -580.182770892586 -580.315328808842 -0.132557916257 -580.588337541347 -0.273008732504 -580.604573279802 -0.016235738455 -580.608776066521 -0.004202786718 -580.611118633263 -0.002342566743 -580.612013511979 -0.000894878715 -580.612533529070 -0.000520017091 -580.612912786508 -0.000379257438 -580.613250295126 -0.000337508618 -580.613478195128 -0.000227900002 -580.613537501475 -0.000059306347 -580.613543959944 -0.000006458469 -580.613455819518 0.000088140426 -580.613456387671 -0.000000568153 -580.613456400589 -0.000000012918 -580.613456417796 -0.000000017207 -580.613456420106 -0.000000002310 -580.613456421103 -0.000000000997 -580.613456421647 -0.000000000543 -580.613456421837 -0.000000000190 -580.613456421979 -0.000000000142 -580.613456422117 -0.000000000138 -580.613456422226 -0.000000000109 -580.613456422276 -0.000000000050 -580.613456422289 -0.000000000013 -580.613456422291 -0.000000000003 -580.613456422303 -0.000000000012 -580.613456422 28 0.0000 5.741406021312e+02 -3.160331883337e+03 1.098181773897e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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 -580.171884232093 -580.309168281441 -0.137284049348 -580.588293199893 -0.279124918452 -580.605049113408 -0.016755913515 -580.609352078437 -0.004302965028 -580.611683074335 -0.002330995898 -580.612570820752 -0.000887746417 -580.613048356436 -0.000477535684 -580.613387378674 -0.000339022238 -580.613699999370 -0.000312620697 -580.613927282311 -0.000227282941 -580.613989172945 -0.000061890633 -580.613996227578 -0.000007054634 -580.613905800902 0.000090426676 -580.613906373867 -0.000000572964 -580.613906386367 -0.000000012501 -580.613906403347 -0.000000016980 -580.613906405459 -0.000000002112 -580.613906406346 -0.000000000887 -580.613906406773 -0.000000000427 -580.613906406907 -0.000000000135 -580.613906406989 -0.000000000082 -580.613906407062 -0.000000000073 -580.613906407120 -0.000000000058 -580.613906407158 -0.000000000037 -580.613906407167 -0.000000000009 -580.613906407176 -0.000000000009 -580.613906407183 -0.000000000007 -580.613906407 28 0.0000 5.741406648188e+02 -3.157789365597e+03 1.096911070353e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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 -580.168828054319 -580.307550094771 -0.138722040453 -580.588774676039 -0.281224581267 -580.605484812271 -0.016710136232 -580.609826512102 -0.004341699831 -580.612162090087 -0.002335577985 -580.613034114431 -0.000872024344 -580.613493859864 -0.000459745433 -580.613812073483 -0.000318213619 -580.614108847280 -0.000296773797 -580.614334038181 -0.000225190901 -580.614398811713 -0.000064773532 -580.614406056626 -0.000007244912 -580.614406933045 -0.000000876419 -580.614321469551 0.000085463494 -580.614322009942 -0.000000540391 -580.614322022632 -0.000000012690 -580.614322028611 -0.000000005979 -580.614322029659 -0.000000001048 -580.614322030115 -0.000000000456 -580.614322030444 -0.000000000329 -580.614322030650 -0.000000000206 -580.614322030782 -0.000000000132 -580.614322030873 -0.000000000091 -580.614322030921 -0.000000000048 -580.614322030964 -0.000000000043 -580.614322030984 -0.000000000020 -580.614322030986 -0.000000000002 -580.614322030986 0.000000000000 -580.614322031 29 -0.0000 5.741302127905e+02 -3.155138238832e+03 1.095591406514e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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 -580.160819650243 -580.303028681581 -0.142209031338 -580.589014609068 -0.285985927487 -580.605864530443 -0.016849921375 -580.610290526659 -0.004425996216 -580.612632044436 -0.002341517777 -580.613488989362 -0.000856944926 -580.613920543747 -0.000431554384 -580.614208088716 -0.000287544969 -580.614480372462 -0.000272283746 -580.614695741290 -0.000215368828 -580.614763167077 -0.000067425787 -580.614770822883 -0.000007655806 -580.614771726896 -0.000000904013 -580.614703855999 0.000067870897 -580.614704417669 -0.000000561669 -580.614704433865 -0.000000016196 -580.614704439434 -0.000000005569 -580.614704440797 -0.000000001363 -580.614704441357 -0.000000000560 -580.614704441762 -0.000000000405 -580.614704441970 -0.000000000208 -580.614704442146 -0.000000000176 -580.614704442261 -0.000000000115 -580.614704442315 -0.000000000053 -580.614704442337 -0.000000000023 -580.614704442356 -0.000000000019 -580.614704442361 -0.000000000005 -580.614704442365 -0.000000000004 -580.614704442 29 -0.0000 5.741292368485e+02 -3.152612590768e+03 1.094329328277e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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 -580.157856760032 -580.301439206614 -0.143582446582 -580.589120777909 -0.287681571295 -580.606205672358 -0.017084894449 -580.610681292265 -0.004475619907 -580.613021787764 -0.002340495498 -580.613873160014 -0.000851372251 -580.614285258462 -0.000412098448 -580.614555075203 -0.000269816741 -580.614812949752 -0.000257874549 -580.615025875522 -0.000212925770 -580.615096761116 -0.000070885594 -580.615105026013 -0.000008264897 -580.615105943735 -0.000000917722 -580.615049341999 0.000056601736 -580.615049895387 -0.000000553388 -580.615049910950 -0.000000015563 -580.615049916193 -0.000000005243 -580.615049917687 -0.000000001494 -580.615049918335 -0.000000000648 -580.615049918842 -0.000000000506 -580.615049919120 -0.000000000279 -580.615049919287 -0.000000000167 -580.615049919395 -0.000000000108 -580.615049919443 -0.000000000048 -580.615049919484 -0.000000000041 -580.615049919498 -0.000000000014 -580.615049919508 -0.000000000010 -580.615049919516 -0.000000000008 -580.615049920 29 -0.0000 5.741198989903e+02 -3.150015664112e+03 1.093036225579e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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 -580.152420049462 -580.298402021518 -0.145981972056 -580.589034920596 -0.290632899078 -580.606495878660 -0.017460958064 -580.611044567597 -0.004548688936 -580.613385403144 -0.002340835547 -580.614234286578 -0.000848883435 -580.614623493528 -0.000389206950 -580.614873340466 -0.000249846938 -580.615116777384 -0.000243436918 -580.615326762052 -0.000209984668 -580.615399962444 -0.000073200392 -580.615408460101 -0.000008497657 -580.615409418534 -0.000000958432 -580.615359371310 0.000050047223 -580.615359907111 -0.000000535800 -580.615359919866 -0.000000012756 -580.615359925392 -0.000000005526 -580.615359926489 -0.000000001097 -580.615359926976 -0.000000000487 -580.615359927363 -0.000000000387 -580.615359927622 -0.000000000259 -580.615359927772 -0.000000000150 -580.615359927874 -0.000000000102 -580.615359927912 -0.000000000037 -580.615359927953 -0.000000000041 -580.615359927976 -0.000000000024 -580.615359927990 -0.000000000013 -580.615359927973 0.000000000017 -580.615359928 29 -0.0000 5.741174984422e+02 -3.147511032350e+03 1.091785446862e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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 -580.149445116376 -580.296775982906 -0.147330866530 -580.589034534227 -0.292258551321 -580.606755261225 -0.017720726998 -580.611360109337 -0.004604848112 -580.613703895073 -0.002343785736 -580.614551299833 -0.000847404759 -580.614925921110 -0.000374621277 -580.615162485833 -0.000236564723 -580.615392497737 -0.000230011904 -580.615598780206 -0.000206282469 -580.615674788813 -0.000076008607 -580.615683781672 -0.000008992859 -580.615684878140 -0.000001096467 -580.615637579056 0.000047299084 -580.615638144724 -0.000000565668 -580.615638158917 -0.000000014193 -580.615638164078 -0.000000005162 -580.615638165407 -0.000000001329 -580.615638165978 -0.000000000571 -580.615638166432 -0.000000000454 -580.615638166688 -0.000000000255 -580.615638166836 -0.000000000148 -580.615638166930 -0.000000000094 -580.615638166971 -0.000000000041 -580.615638167006 -0.000000000035 -580.615638167019 -0.000000000013 -580.615638167025 -0.000000000006 -580.615638167032 -0.000000000007 -580.615638167 29 -0.0000 5.741103522804e+02 -3.144988085682e+03 1.090528173400e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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 -580.145531295510 -580.294601594591 -0.149070299081 -580.588869068913 -0.294267474321 -580.606970136568 -0.018101067655 -580.611635037604 -0.004664901036 -580.613981767731 -0.002346730128 -580.614834767653 -0.000852999922 -580.615196318424 -0.000361550771 -580.615421639151 -0.000225320727 -580.615641954722 -0.000220315570 -580.615841082325 -0.000199127603 -580.615917733430 -0.000076651105 -580.615926978045 -0.000009244615 -580.615928131570 -0.000001153525 -580.615884793379 0.000043338191 -580.615885348123 -0.000000554744 -580.615885362488 -0.000000014365 -580.615885367350 -0.000000004862 -580.615885368509 -0.000000001159 -580.615885368955 -0.000000000446 -580.615885369274 -0.000000000319 -580.615885369478 -0.000000000204 -580.615885369615 -0.000000000136 -580.615885369732 -0.000000000117 -580.615885369771 -0.000000000039 -580.615885369801 -0.000000000030 -580.615885369816 -0.000000000015 -580.615885369819 -0.000000000003 -580.615885369824 -0.000000000006 -580.615885370 29 -0.0000 5.741081624000e+02 -3.142527044080e+03 1.089298850314e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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 -580.142712339614 -580.293034854657 -0.150322515042 -580.588819788375 -0.295784933719 -580.607163776124 -0.018343987749 -580.611890304067 -0.004726527943 -580.614244043785 -0.002353739719 -580.615094709400 -0.000850665615 -580.615441634245 -0.000346924845 -580.615653410787 -0.000211776542 -580.615859269040 -0.000205858253 -580.616055028273 -0.000195759232 -580.616134348374 -0.000079320102 -580.616144006115 -0.000009657741 -580.616145166030 -0.000001159915 -580.616101746689 0.000043419341 -580.616102283428 -0.000000536739 -580.616102297006 -0.000000013579 -580.616102302744 -0.000000005738 -580.616102304174 -0.000000001431 -580.616102304792 -0.000000000618 -580.616102305311 -0.000000000519 -580.616102305623 -0.000000000311 -580.616102305752 -0.000000000130 -580.616102305829 -0.000000000077 -580.616102305868 -0.000000000039 -580.616102305897 -0.000000000028 -580.616102305918 -0.000000000021 -580.616102305929 -0.000000000011 -580.616102305933 -0.000000000004 -580.616102306 29 -0.0000 5.741018305897e+02 -3.140056289292e+03 1.088067359735e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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 -580.140685952628 -580.291955593732 -0.151269641105 -580.588654396122 -0.296698802390 -580.607336983520 -0.018682587397 -580.612097216550 -0.004760233030 -580.614449865354 -0.002352648804 -580.615305637957 -0.000855772603 -580.615642894178 -0.000337256221 -580.615848100843 -0.000205206665 -580.616050382588 -0.000202281745 -580.616242287525 -0.000191904937 -580.616323187447 -0.000080899922 -580.616332909618 -0.000009722172 -580.616334100438 -0.000001190820 -580.616290544035 0.000043556403 -580.616291077980 -0.000000533946 -580.616291089914 -0.000000011934 -580.616291096611 -0.000000006697 -580.616291097687 -0.000000001077 -580.616291098156 -0.000000000469 -580.616291098533 -0.000000000377 -580.616291098803 -0.000000000270 -580.616291098949 -0.000000000146 -580.616291099036 -0.000000000087 -580.616291099086 -0.000000000050 -580.616291099122 -0.000000000036 -580.616291099131 -0.000000000009 -580.616291099146 -0.000000000014 -580.616291099144 0.000000000001 -580.616291099 29 -0.0000 5.740997365600e+02 -3.137644211161e+03 1.086862466715e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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 -580.427668993947 -580.497889827849 -0.070220833902 -580.573276502643 -0.075386674794 -580.591280543401 -0.018004040759 -580.593607430602 -0.002326887200 -580.595169317233 -0.001561886631 -580.595576378093 -0.000407060860 -580.595766847002 -0.000190468909 -580.595819648779 -0.000052801777 -580.595836082073 -0.000016433293 -580.595845413893 -0.000009331820 -580.595850038151 -0.000004624258 -580.595852552568 -0.000002514417 -580.595853789151 -0.000001236583 -580.595836632639 0.000017156512 -580.595837267193 -0.000000634554 -580.595837289961 -0.000000022768 -580.595837303485 -0.000000013524 -580.595837311059 -0.000000007575 -580.595837316080 -0.000000005021 -580.595837321879 -0.000000005799 -580.595837324077 -0.000000002198 -580.595837325000 -0.000000000923 -580.595837325110 -0.000000000109 -580.595837325127 -0.000000000018 -580.595837325130 -0.000000000003 -580.595837325133 -0.000000000002 -580.595837325 27 0.5788 5.740058322360e+02 -3.191804878067e+03 1.113965209227e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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. 0.5788 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -580.438856596983 -580.507764225286 -0.068907628303 -580.582075394886 -0.074311169600 -580.599364480816 -0.017289085930 -580.601432745795 -0.002068264978 -580.602707125427 -0.001274379633 -580.602974726562 -0.000267601135 -580.603076179510 -0.000101452948 -580.603096000762 -0.000019821252 -580.603099372088 -0.000003371326 -580.603073368775 0.000026003313 -580.603074122511 -0.000000753736 -580.603074207495 -0.000000084984 -580.603074266837 -0.000000059342 -580.603074312755 -0.000000045918 -580.603074331436 -0.000000018681 -580.603074337895 -0.000000006459 -580.603074339341 -0.000000001446 -580.603074339685 -0.000000000344 -580.603074339737 -0.000000000052 -580.603074339735 0.000000000002 -580.603074339741 -0.000000000006 -580.603074340 22 0.7982 5.739818671712e+02 -3.191350035671e+03 1.113762419811e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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. 0.7982 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -580.447779731472 -580.516417696793 -0.068637965321 -580.592392912284 -0.075975215491 -580.609840282979 -0.017447370695 -580.612033107019 -0.002192824040 -580.613484729986 -0.001451622967 -580.613784083256 -0.000299353270 -580.613898576968 -0.000114493711 -580.613934628391 -0.000036051423 -580.613943028942 -0.000008400552 -580.613945406771 -0.000002377829 -580.613918073415 0.000027333357 -580.613918750376 -0.000000676961 -580.613918799662 -0.000000049286 -580.613918822830 -0.000000023168 -580.613918838785 -0.000000015955 -580.613918846153 -0.000000007368 -580.613918848586 -0.000000002434 -580.613918848817 -0.000000000231 -580.613918848873 -0.000000000057 -580.613918848895 -0.000000000021 -580.613918848881 0.000000000014 -580.613918849 22 0.9156 5.739517085820e+02 -3.190981453416e+03 1.113598000204e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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. 0.9156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -580.456070006530 -580.524528192653 -0.068458186123 -580.603330863205 -0.078802670552 -580.621753557356 -0.018422694150 -580.624425586730 -0.002672029374 -580.626410400142 -0.001984813412 -580.626821193707 -0.000410793566 -580.626935587256 -0.000114393549 -580.626979516974 -0.000043929717 -580.626986017011 -0.000006500037 -580.626957864845 0.000028152166 -580.626958665438 -0.000000800593 -580.626958722767 -0.000000057329 -580.626958767522 -0.000000044755 -580.626958782480 -0.000000014957 -580.626958787514 -0.000000005034 -580.626958789196 -0.000000001683 -580.626958789570 -0.000000000374 -580.626958789695 -0.000000000125 -580.626958789718 -0.000000000022 -580.626958789723 -0.000000000005 -580.626958790 21 0.9766 5.739176699843e+02 -3.190715532301e+03 1.113480440292e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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. 0.9766 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -580.464807675284 -580.532629698682 -0.067822023399 -580.613940714757 -0.081311016074 -580.634147586853 -0.020206872097 -580.637631031880 -0.003483445027 -580.640336355023 -0.002705323143 -580.640798305956 -0.000461950933 -580.640926929727 -0.000128623771 -580.640964456068 -0.000037526341 -580.640969108104 -0.000004652037 -580.640952286602 0.000016821502 -580.640953041120 -0.000000754519 -580.640953104544 -0.000000063424 -580.640953161676 -0.000000057132 -580.640953178612 -0.000000016936 -580.640953183143 -0.000000004531 -580.640953184434 -0.000000001291 -580.640953184748 -0.000000000314 -580.640953184886 -0.000000000138 -580.640953184917 -0.000000000031 -580.640953184910 0.000000000007 -580.640953185 21 1.0089 5.738836092560e+02 -3.190580858445e+03 1.113424261370e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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 -580.474283140710 -580.540855628858 -0.066572488147 -580.623628621025 -0.082772992167 -580.646327035970 -0.022698414945 -580.650914740396 -0.004587704427 -580.654339561940 -0.003424821543 -580.654775121306 -0.000435559366 -580.654952711070 -0.000177589764 -580.654998321305 -0.000045610235 -580.655003158542 -0.000004837237 -580.654997529568 0.000005628974 -580.654998318233 -0.000000788665 -580.654998397839 -0.000000079607 -580.654998454528 -0.000000056689 -580.654998475404 -0.000000020875 -580.654998479197 -0.000000003794 -580.654998480265 -0.000000001068 -580.654998480550 -0.000000000285 -580.654998480669 -0.000000000119 -580.654998480699 -0.000000000030 -580.654998480710 -0.000000000011 -580.654998481 21 1.0264 5.738527724887e+02 -3.190599744480e+03 1.113440314018e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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. 1.0264 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -580.484252455997 -580.549072581054 -0.064820125057 -580.631607314352 -0.082534733298 -580.657622757240 -0.026015442888 -580.663539331847 -0.005916574607 -580.667738054206 -0.004198722360 -580.668204081438 -0.000466027232 -580.668393599115 -0.000189517677 -580.668443637266 -0.000050038151 -580.668449096202 -0.000005458935 -580.668427727077 0.000021369124 -580.668428727574 -0.000001000497 -580.668428837735 -0.000000110161 -580.668428894897 -0.000000057162 -580.668428919208 -0.000000024311 -580.668428923450 -0.000000004242 -580.668428924802 -0.000000001352 -580.668428925112 -0.000000000310 -580.668428925247 -0.000000000136 -580.668428925283 -0.000000000036 -580.668428925284 -0.000000000000 -580.668428925 21 1.0363 5.738277031069e+02 -3.190786498861e+03 1.113535449892e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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. 1.0363 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -580.494284946044 -580.557137221934 -0.062852275890 -580.637869849913 -0.080732627979 -580.667582599442 -0.029712749529 -580.674905117673 -0.007322518231 -580.680050619107 -0.005145501435 -580.680579764378 -0.000529145271 -580.680751173793 -0.000171409414 -580.680806302752 -0.000055128959 -580.680812389869 -0.000006087117 -580.680790248531 0.000022141338 -580.680791131917 -0.000000883386 -580.680791230714 -0.000000098798 -580.680791277031 -0.000000046316 -580.680791296369 -0.000000019338 -580.680791300826 -0.000000004457 -580.680791302086 -0.000000001260 -580.680791302404 -0.000000000319 -580.680791302545 -0.000000000141 -580.680791302558 -0.000000000013 -580.680791302566 -0.000000000008 -580.680791303 21 1.0420 5.738103035946e+02 -3.191170600351e+03 1.113723695875e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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. 1.0420 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -580.503900130905 -580.564840593778 -0.060940462873 -580.642095925881 -0.077255332103 -580.676029795111 -0.033933869230 -580.684800110753 -0.008770315642 -580.690993579439 -0.006193468686 -580.691577230769 -0.000583651330 -580.691729577665 -0.000152346896 -580.691789186001 -0.000059608336 -580.691795804768 -0.000006618767 -580.691811941477 -0.000016136709 -580.691812924436 -0.000000982959 -580.691813022586 -0.000000098149 -580.691813069884 -0.000000047298 -580.691813087079 -0.000000017194 -580.691813091462 -0.000000004384 -580.691813092701 -0.000000001239 -580.691813093033 -0.000000000332 -580.691813093145 -0.000000000112 -580.691813093185 -0.000000000040 -580.691813093182 0.000000000003 -580.691813093 21 1.0453 5.738021929584e+02 -3.191767068832e+03 1.114012046036e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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. 1.0453 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -580.512619312912 -580.571867221693 -0.059247908781 -580.645732627628 -0.073865405934 -580.683136129651 -0.037403502024 -580.693286572930 -0.010150443279 -580.700454809575 -0.007168236644 -580.701073448316 -0.000618638741 -580.701209671125 -0.000136222809 -580.701272024812 -0.000062353687 -580.701279162754 -0.000007137942 -580.701265338258 0.000013824496 -580.701266177726 -0.000000839468 -580.701266259327 -0.000000081601 -580.701266307830 -0.000000048503 -580.701266323845 -0.000000016016 -580.701266327036 -0.000000003191 -580.701266327973 -0.000000000937 -580.701266328280 -0.000000000307 -580.701266328372 -0.000000000092 -580.701266328392 -0.000000000020 -580.701266328402 -0.000000000010 -580.701266328 21 1.0471 5.738051095076e+02 -3.192622375482e+03 1.114422515248e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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. 1.0471 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -580.520148310374 -580.578043903471 -0.057895593097 -580.649132302398 -0.071088398927 -580.689051038835 -0.039918736438 -580.700357906721 -0.011306867885 -580.708318237521 -0.007960330800 -580.708932903560 -0.000614666039 -580.709051957138 -0.000119053578 -580.709116434926 -0.000064477788 -580.709123715510 -0.000007280584 -580.709125575324 -0.000001859814 -580.709109814325 0.000015761000 -580.709110431932 -0.000000617608 -580.709110453308 -0.000000021376 -580.709110467875 -0.000000014567 -580.709110470573 -0.000000002698 -580.709110471542 -0.000000000968 -580.709110471995 -0.000000000453 -580.709110472097 -0.000000000102 -580.709110472133 -0.000000000036 -580.709110472142 -0.000000000009 -580.709110472 21 1.0479 5.738204984917e+02 -3.193776923943e+03 1.114974772006e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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. 1.0479 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -580.526336074931 -580.583201665340 -0.056865590409 -580.652593642441 -0.069391977101 -580.693995039955 -0.041401397514 -580.706106270690 -0.012111230735 -580.714615573402 -0.008509302712 -580.715176636495 -0.000561063094 -580.715277686251 -0.000101049755 -580.715341563228 -0.000063876977 -580.715348824975 -0.000007261748 -580.715345779868 0.000003045107 -580.715346508773 -0.000000728905 -580.715346568708 -0.000000059935 -580.715346609823 -0.000000041115 -580.715346619220 -0.000000009397 -580.715346621081 -0.000000001861 -580.715346621603 -0.000000000522 -580.715346621791 -0.000000000189 -580.715346621843 -0.000000000052 -580.715346621856 -0.000000000013 -580.715346622 20 1.0479 5.738489588907e+02 -3.195251201967e+03 1.115678829927e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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. 1.0479 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -580.531106257511 -580.587108166005 -0.056001908494 -580.655680924958 -0.068572758953 -580.697615516582 -0.041934591624 -580.710352836320 -0.012737319739 -580.719409733027 -0.009056896707 -580.719915499156 -0.000505766129 -580.719999440184 -0.000083941027 -580.720062887858 -0.000063447675 -580.720070101716 -0.000007213857 -580.720081632353 -0.000011530637 -580.720082343774 -0.000000711421 -580.720082395800 -0.000000052026 -580.720082431022 -0.000000035222 -580.720082438236 -0.000000007214 -580.720082439627 -0.000000001391 -580.720082439977 -0.000000000350 -580.720082440100 -0.000000000123 -580.720082440140 -0.000000000040 -580.720082440145 -0.000000000005 -580.720082440 20 1.0474 5.738907356161e+02 -3.197090104343e+03 1.116556955446e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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. 1.0474 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -580.534432584308 -580.589647519316 -0.055214935008 -580.657444868483 -0.067797349167 -580.699549190803 -0.042104322320 -580.712931827954 -0.013382637150 -580.722804711982 -0.009872884028 -580.723298615782 -0.000493903801 -580.723368066768 -0.000069450986 -580.723432000389 -0.000063933621 -580.723439420720 -0.000007420331 -580.723469270236 -0.000029849517 -580.723470182741 -0.000000912504 -580.723470242883 -0.000000060143 -580.723470277131 -0.000000034248 -580.723470283237 -0.000000006106 -580.723470284464 -0.000000001227 -580.723470284746 -0.000000000282 -580.723470284832 -0.000000000086 -580.723470284840 -0.000000000008 -580.723470284848 -0.000000000007 -580.723470285 20 1.0466 5.739434331304e+02 -3.199244322238e+03 1.117586086302e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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. 1.0466 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -580.536608949323 -580.590675499586 -0.054066550263 -580.655216160025 -0.064540660439 -580.697972449853 -0.042756289828 -580.712882789692 -0.014910339838 -580.724727534401 -0.011844744709 -580.725501990148 -0.000774455747 -580.725562847244 -0.000060857096 -580.725635066323 -0.000072219079 -580.725644166259 -0.000009099937 -580.725646024853 -0.000001858594 -580.725685723385 -0.000039698532 -580.725686338138 -0.000000614753 -580.725686356762 -0.000000018624 -580.725686367849 -0.000000011087 -580.725686369619 -0.000000001770 -580.725686370036 -0.000000000416 -580.725686370175 -0.000000000139 -580.725686370193 -0.000000000018 -580.725686370191 0.000000000002 -580.725686370 20 1.0457 5.740008376126e+02 -3.201564442499e+03 1.118696596424e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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. 1.0457 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -580.538291999881 -580.591097899279 -0.052805899398 -580.650948643805 -0.059850744526 -580.693507704054 -0.042559060249 -580.710632933291 -0.017125229237 -580.724552075873 -0.013919142582 -580.726816222263 -0.002264146390 -580.726875861113 -0.000059638850 -580.726970169776 -0.000094308663 -580.726983788184 -0.000013618408 -580.726986302610 -0.000002514426 -580.727039009241 -0.000052706631 -580.727039706910 -0.000000697668 -580.727039731610 -0.000000024701 -580.727039748112 -0.000000016502 -580.727039750896 -0.000000002783 -580.727039751575 -0.000000000680 -580.727039751812 -0.000000000236 -580.727039751857 -0.000000000045 -580.727039751874 -0.000000000018 -580.727039752 20 1.0451 5.740558437621e+02 -3.203648334734e+03 1.119693761732e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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. 1.0451 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -580.539560438688 -580.590300718473 -0.050740279785 -580.635593194221 -0.045292475748 -580.671964975194 -0.036371780973 -580.699620510385 -0.027655535191 -580.703797233530 -0.004176723145 -580.725395250323 -0.021598016792 -580.727029397227 -0.001634146904 -580.727520759783 -0.000491362556 -580.727608154151 -0.000087394368 -580.727624416604 -0.000016262453 -580.727633111071 -0.000008694467 -580.727680668501 -0.000047557430 -580.727681359906 -0.000000691405 -580.727681386174 -0.000000026268 -580.727681415383 -0.000000029208 -580.727681418424 -0.000000003042 -580.727681419119 -0.000000000695 -580.727681419430 -0.000000000311 -580.727681419500 -0.000000000070 -580.727681419506 -0.000000000006 -580.727681419516 -0.000000000010 -580.727681420 22 1.0442 5.740585068230e+02 -3.204251179509e+03 1.119993177783e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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. 1.0442 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -580.540707806136 -580.592240208101 -0.051532401965 -580.649524542914 -0.057284334813 -580.690296114132 -0.040771571218 -580.708423915580 -0.018127801448 -580.721961720502 -0.013537804922 -580.727838592260 -0.005876871757 -580.727898463857 -0.000059871597 -580.728027987336 -0.000129523479 -580.728049980470 -0.000021993134 -580.728053374091 -0.000003393621 -580.728099884095 -0.000046510004 -580.728100509995 -0.000000625900 -580.728100537372 -0.000000027378 -580.728100559728 -0.000000022356 -580.728100564272 -0.000000004544 -580.728100565389 -0.000000001117 -580.728100565699 -0.000000000310 -580.728100565738 -0.000000000039 -580.728100565743 -0.000000000005 -580.728100565761 -0.000000000017 -580.728100566 21 1.0452 5.741026663601e+02 -3.204976030729e+03 1.120319895088e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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. 1.0452 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -580.541896644882 -580.592186325797 -0.050289680915 -580.640365866985 -0.048179541187 -580.676557003951 -0.036191136967 -580.700968680686 -0.024411676734 -580.702377805696 -0.001409125010 -580.723273801979 -0.020895996284 -580.727752780724 -0.004478978744 -580.728547369488 -0.000794588764 -580.728684960730 -0.000137591243 -580.728718205862 -0.000033245131 -580.728733364509 -0.000015158647 -580.728758254731 -0.000024890222 -580.728758934609 -0.000000679878 -580.728758964613 -0.000000030004 -580.728758991356 -0.000000026743 -580.728758994351 -0.000000002995 -580.728758995131 -0.000000000780 -580.728758995444 -0.000000000313 -580.728758995506 -0.000000000062 -580.728758995525 -0.000000000020 -580.728758995531 -0.000000000006 -580.728758996 22 1.0438 5.740753375378e+02 -3.204687992797e+03 1.120198290543e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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. 1.0438 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -580.543083161373 -580.592419698581 -0.049336537208 -580.633023526721 -0.040603828141 -580.661831742343 -0.028808215621 -580.693391307322 -0.031559564980 -580.684521984791 0.008869322532 -580.671383906107 0.013138078684 -580.671417609880 -0.000033703773 -580.705057046357 -0.033639436477 -580.715176968599 -0.010119922243 -580.728728648636 -0.013551680037 -580.729073596341 -0.000344947705 -580.729128008344 -0.000054412004 -580.729152860419 -0.000024852075 -580.729166169219 -0.000013308800 -580.729169859479 -0.000003690260 -580.729170049378 -0.000000189899 -580.729170075049 -0.000000025670 -580.729170076348 -0.000000001299 -580.729170077091 -0.000000000743 -580.729170077114 -0.000000000022 -580.729170077119 -0.000000000006 -580.729170077 22 1.0440 5.740765110907e+02 -3.204549819160e+03 1.120130564482e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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. 1.0440 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -580.544908053226 -580.594094855835 -0.049186802609 -580.640339047106 -0.046244191271 -580.674816278882 -0.034477231777 -580.699893875037 -0.025077596155 -580.696248616195 0.003645258842 -580.708012751517 -0.011764135322 -580.721473780620 -0.013461029104 -580.728457869318 -0.006984088697 -580.729480871095 -0.001023001778 -580.729575782122 -0.000094911026 -580.729613360997 -0.000037578875 -580.729625124239 -0.000011763242 -580.729637794390 -0.000012670152 -580.729638544930 -0.000000750540 -580.729638605647 -0.000000060716 -580.729638624421 -0.000000018775 -580.729638633440 -0.000000009019 -580.729638635252 -0.000000001811 -580.729638635637 -0.000000000385 -580.729638635681 -0.000000000045 -580.729638635701 -0.000000000019 -580.729638635700 0.000000000001 -580.729638636 23 1.0447 5.740867490014e+02 -3.204725726556e+03 1.120209016113e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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. 1.0447 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -580.545134260794 -580.594009867986 -0.048875607192 -580.636726388232 -0.042716520246 -580.663913780010 -0.027187391778 -580.691970188090 -0.028056408080 -580.676552242633 0.015417945457 -580.646214816254 0.030337426379 -580.644788205209 0.001426611045 -580.645027824890 -0.000239619681 -580.645043451783 -0.000015626893 -580.645011158970 0.000032292813 -580.645010887817 0.000000271153 -580.645010890947 -0.000000003130 -580.645010991251 -0.000000100304 -580.645013450596 -0.000002459345 -580.645012527906 0.000000922690 -580.645011620921 0.000000906985 -580.645011639094 -0.000000018173 -580.645011646920 -0.000000007825 -580.645011649185 -0.000000002265 -580.645011649963 -0.000000000778 -580.645011650372 -0.000000000410 -580.645011650525 -0.000000000153 -580.645011650536 -0.000000000010 -580.645011650546 -0.000000000010 -580.645011651 25 0.9910 5.739837771685e+02 -3.204270684672e+03 1.120053285239e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9910 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -580.547199583755 -580.593904723958 -0.046705140203 -580.600277117154 -0.006372393196 -580.610362737584 -0.010085620430 -580.663162430377 -0.052799692793 -580.668484711348 -0.005322280971 -580.648781707338 0.019703004010 -580.647110335476 0.001671371862 -580.646771162001 0.000339173475 -580.646758839465 0.000012322535 -580.646767288430 -0.000008448965 -580.646768266725 -0.000000978295 -580.646778782445 -0.000010515720 -580.646779279616 -0.000000497171 -580.646778882412 0.000000397205 -580.646779382336 -0.000000499925 -580.646779443799 -0.000000061463 -580.646779339799 0.000000104000 -580.646779333800 0.000000005999 -580.646779335274 -0.000000001474 -580.646779336827 -0.000000001553 -580.646779337222 -0.000000000395 -580.646779337322 -0.000000000101 -580.646779337340 -0.000000000018 -580.646779337344 -0.000000000004 -580.646779337 25 0.9803 5.739783578821e+02 -3.205093669227e+03 1.120477940240e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9803 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -580.547712596754 -580.593614502775 -0.045901906021 -580.578342439550 0.015272063225 -580.611499966945 -0.033157527396 -580.660877896475 -0.049377929530 -580.670052484539 -0.009174588065 -580.649930338408 0.020122146132 -580.648177609754 0.001752728653 -580.647658258914 0.000519350840 -580.647627631304 0.000030627610 -580.647641027667 -0.000013396363 -580.647643232553 -0.000002204886 -580.647657837804 -0.000014605252 -580.647658274678 -0.000000436874 -580.647657660944 0.000000613734 -580.647658382222 -0.000000721278 -580.647658420211 -0.000000037989 -580.647658384956 0.000000035255 -580.647658368799 0.000000016157 -580.647658370026 -0.000000001226 -580.647658371688 -0.000000001663 -580.647658372094 -0.000000000406 -580.647658372182 -0.000000000088 -580.647658372204 -0.000000000022 -580.647658372202 0.000000000001 -580.647658372 25 0.9691 5.740402007234e+02 -3.206305011682e+03 1.121060497253e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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. 0.9691 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -580.548288981467 -580.593320279073 -0.045031297605 -580.562342281711 0.030977997362 -580.613365024161 -0.051022742450 -580.659346348678 -0.045981324517 -580.671482792595 -0.012136443916 -580.649622808677 0.021859983918 -580.648475151062 0.001147657614 -580.647817361838 0.000657789224 -580.647778612355 0.000038749483 -580.647795461973 -0.000016849617 -580.647799230339 -0.000003768366 -580.647824848586 -0.000025618247 -580.647825229794 -0.000000381208 -580.647824413449 0.000000816345 -580.647825508353 -0.000001094904 -580.647825576556 -0.000000068203 -580.647825427067 0.000000149489 -580.647825420872 0.000000006194 -580.647825422362 -0.000000001490 -580.647825424156 -0.000000001794 -580.647825424669 -0.000000000514 -580.647825424751 -0.000000000082 -580.647825424759 -0.000000000008 -580.647825424764 -0.000000000005 -580.647825425 25 0.9617 5.740364257976e+02 -3.207647924824e+03 1.121739809694e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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. 0.9617 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 0.000 802.726 2.984 175.964 11.483 -2.999 135.430 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C C C C C C C C H H H H H H H H H H H H C C C C H H H H C H H O 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 13 13 13 13 1 1 1 1 13 1 1 17 -0.02743 -0.01250 0.01829 0.00422 0.00992 0.00355 -0.00320 -0.00286 0.00152 0.00085 -0.00200 0.00074 0.00075 -0.00134 -0.00214 0.00033 0.00080 -0.00121 0.00017 -0.00058 0.00812 0.00185 -0.00245 -0.00034 -0.00043 0.00025 -0.00063 -0.00056 -0.00026 -0.00021 0.00041 0.00622 -15.41852 -7.02340 10.27984 2.37333 5.57827 1.99333 -1.79960 -1.60554 3.40666 1.89102 -4.46755 1.65668 1.66991 -2.98967 -4.79349 0.74732 1.79707 -2.71080 0.38665 -1.28955 4.56353 1.03931 -1.37536 -0.19062 -0.96185 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