Gaussian 16 23-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 33 33 (5D, 7F) def2SVP 156.13909999999998 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2292,.1035,-.3807;-1.5743,1.3045,.5115;-3.1049,1.1706,.4683;-3.1042,.1467,-.6547;-3.0648,-1.3204,-.2819;-1.5909,-1.2972,.1479;-.8825,.2255,-1.4074;-1.1141,1.2482,1.5125;-1.2245,2.2309,.0339;-3.634,2.1028,.2247;-3.5408,.7763,1.4021;-3.5243,.442,-1.6237;-3.789,-1.6316,.4916;-3.2223,-1.9578,-1.1642;-.9731,-2.0957,-.2881;-1.4579,-1.3395,1.2401;.8339,.0819,-.019;1.2668,-.6448,1.2633;1.5782,-.7079,-1.1021;1.4627,1.3761,-.03;2.7942,-.8342,.9407;1.0999,-.0462,2.1706;.7716,-1.6176,1.399;2.9552,-.3521,-.5308;1.4142,-.3206,-2.1196;1.3537,-1.786,-1.0881;2.8597,1.1942,-.5913;1.2605,2.1138,.7526;3.4358,-.2619,1.6284;3.086,-1.8918,1.0267;3.8347,-.7771,-1.0378;2.9998,1.552,-1.6293;3.6114,1.7094,.0287; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9594543.1.houk_pod_xgold.q/Gau-14867.inp" -scrdir="/work/9594543.1.houk_pod_xgold.q/" nproc=12 mem=24GB #p uwb97xd guess=(mix,always) def2svp irc=(LQA,calcfc,maxpoints=25) 1/10=4,18=10,26=3,38=1,42=25,44=3,45=2,172=1/1,23 2/12=2,17=6,18=5,29=1,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/10=4,18=10,26=3,42=25,44=3,45=2/23(2) 2/29=1/2 99/5=20/99 2/29=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 7/10=1,25=1/1,2,3,16 1/18=10,26=3,42=25,44=3,45=2/23(-8) 2/29=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/5=20,9=1/99 G-TS-ABO-fo_tight_redo_irc 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12 12 12 12 12 1 1 12 1 1 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 1 1 0 1 1 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 33 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. -10.29235 -10.29133 -10.29130 -10.29053 -10.28930 -10.28779 -10.28602 -10.28508 -0.97435 -0.94512 -0.83953 -0.82869 -0.80746 -0.78234 -0.76943 -0.69665 -0.68638 -0.67715 -0.63340 -0.60255 -0.59068 -0.58286 -0.56130 -0.55197 -0.53861 -0.53048 -0.51282 -0.49288 -0.48189 -0.47332 -0.44802 -0.44656 -0.43503 -0.43382 -0.42174 -0.42033 -0.41187 -0.40870 -0.40389 -0.38466 -0.38251 -0.37423 -0.30652 -0.25086 0.01781 0.12588 0.14091 0.14894 0.15994 0.16870 0.17626 0.17906 0.18926 0.19348 0.19922 0.20184 0.20838 0.21085 0.21832 0.23123 0.24480 0.25200 0.26116 0.26412 0.27196 0.27635 0.28109 0.29124 0.30012 0.30458 0.30854 0.31562 0.32685 0.33225 0.35567 0.37669 0.39139 0.41292 0.41782 0.43641 0.47479 0.48256 0.50550 0.51626 0.52493 0.53465 0.55069 0.57413 0.57865 0.59414 0.60398 0.61641 0.62865 0.65099 0.65549 0.65891 0.67618 0.68219 0.68640 0.69597 0.69781 0.71018 0.71621 0.72180 0.72570 0.73361 0.73631 0.74119 0.74799 0.75041 0.75436 0.76390 0.76611 0.77096 0.77292 0.77698 0.78208 0.78564 0.79376 0.79949 0.80446 0.80620 0.81747 0.82365 0.82516 0.83071 0.84937 0.85133 0.85844 0.86339 0.87960 0.89783 0.92957 0.94455 0.96486 0.97364 1.01337 1.02604 1.03682 1.05478 1.07244 1.10340 1.13775 1.14742 1.20050 1.21125 1.24332 1.25257 1.29306 1.30613 1.32534 1.34769 1.38032 1.39072 1.41432 1.41956 1.44472 1.46736 1.48623 1.51017 1.55229 1.59403 1.60122 1.62108 1.65343 1.67102 1.68478 1.70217 1.70828 1.71459 1.73366 1.75997 1.76565 1.78190 1.79563 1.80882 1.82223 1.82325 1.84288 1.85835 1.86108 1.86915 1.87468 1.88408 1.88803 1.89457 1.90487 1.91407 1.92091 1.92598 1.92840 1.94451 1.95593 1.96221 1.96729 1.97224 1.98376 1.98691 2.00469 2.00803 2.02014 2.02469 2.03362 2.04105 2.06318 2.08287 2.08804 2.09606 2.09745 2.11888 2.13412 2.14778 2.14991 2.17355 2.18342 2.19377 2.20008 2.20962 2.22530 2.24269 2.26481 2.28393 2.30431 2.31884 2.33114 2.34257 2.35810 2.36918 2.37816 2.38951 2.42202 2.43629 2.44286 2.46121 2.48576 2.49269 2.51390 2.53179 2.54028 2.60849 2.62762 2.63440 2.64604 2.65741 2.67630 2.68835 2.69904 2.72861 2.75513 2.78223 2.79309 2.80527 2.81426 2.83829 2.88087 2.91239 2.92490 2.93038 2.93786 2.94712 2.96663 2.97095 3.00207 3.01274 3.01924 3.03201 3.04565 3.05415 3.08171 3.08781 3.12632 3.15118 3.15703 3.17796 3.19619 3.20475 3.28343 -10.30737 -10.29986 -10.29862 -10.29793 -10.29502 -10.29367 -10.29341 -10.29186 -10.29174 -10.28864 -10.28720 -10.28479 -10.27621 -0.97422 -0.95042 -0.84075 -0.82575 -0.80824 -0.77793 -0.77293 -0.69893 -0.68954 -0.67266 -0.63266 -0.60105 -0.59194 -0.58590 -0.56160 -0.55827 -0.53628 -0.53001 -0.51599 -0.49403 -0.48061 -0.47403 -0.44652 -0.44487 -0.43702 -0.43434 -0.42234 -0.41975 -0.40920 -0.40709 -0.40169 -0.38650 -0.38339 -0.37623 -0.32449 -0.23167 0.03070 0.12568 0.13957 0.14553 0.16175 0.16483 0.17335 0.17787 0.18435 0.19300 0.19855 0.20193 0.20609 0.21208 0.21858 0.23011 0.24480 0.25166 0.26072 0.26370 0.27090 0.27595 0.28060 0.29107 0.29934 0.30350 0.30723 0.31395 0.32777 0.33211 0.35452 0.37858 0.38878 0.41179 0.41504 0.43804 0.47401 0.48531 0.50596 0.51598 0.52429 0.53479 0.55317 0.57291 0.57985 0.59394 0.60497 0.61608 0.62982 0.65056 0.65397 0.66651 0.67016 0.68382 0.68513 0.69652 0.69852 0.71016 0.71603 0.71896 0.72580 0.73319 0.73439 0.74039 0.74739 0.75123 0.75466 0.76420 0.76572 0.77143 0.77373 0.77727 0.78227 0.78549 0.79521 0.79949 0.80319 0.80499 0.81878 0.82125 0.82558 0.83047 0.84970 0.85198 0.85699 0.86233 0.88075 0.89833 0.93041 0.94271 0.96279 0.97083 1.01235 1.02856 1.03410 1.05587 1.06956 1.10456 1.13721 1.14492 1.19918 1.21053 1.24470 1.25159 1.29236 1.30554 1.32178 1.34729 1.37903 1.38970 1.41396 1.42005 1.44454 1.46736 1.48566 1.51325 1.55399 1.59482 1.60049 1.62232 1.65401 1.66878 1.68188 1.69751 1.70854 1.71490 1.73329 1.75693 1.76318 1.78443 1.79459 1.80763 1.82279 1.82358 1.84241 1.85842 1.86149 1.86921 1.87401 1.88334 1.88751 1.89511 1.90549 1.91620 1.92054 1.92481 1.92754 1.94418 1.95511 1.96186 1.96724 1.97098 1.98375 1.99018 2.00333 2.00635 2.01948 2.02947 2.03642 2.04165 2.06330 2.08175 2.08772 2.09603 2.09757 2.12042 2.13343 2.14627 2.14926 2.17015 2.18506 2.19674 2.20217 2.20869 2.22849 2.24276 2.26613 2.28591 2.30174 2.32003 2.33407 2.34257 2.35893 2.36580 2.38301 2.38952 2.42041 2.43540 2.44290 2.46225 2.48550 2.49552 2.51397 2.52843 2.53649 2.60631 2.62880 2.63422 2.64547 2.65619 2.67875 2.68567 2.69787 2.73083 2.75791 2.78062 2.79208 2.80578 2.81320 2.83721 2.88330 2.90832 2.92381 2.92932 2.93673 2.94528 2.96564 2.96970 3.00147 3.01243 3.01714 3.02986 3.04626 3.05238 3.08239 3.08713 3.12707 3.15030 3.15633 3.17718 3.19582 3.21144 3.28105 0.1132 -0.3486 0.0880 0.3770 -82.3358 -81.9611 -80.9852 -0.2737 0.3790 0.6174 -0.5751 -0.2004 0.7756 -0.2737 0.3790 0.6174 7.8822 -2.7456 -1.4997 -0.5585 2.0438 -0.2022 -1.5143 0.6262 0.2764 2.0425 -2804.5497 -646.7041 -398.1093 -0.1601 0.3134 -11.8543 4.5649 0.5358 0.5591 -564.4927 -520.3366 -176.5356 0.0142 7.1524 6.3061 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8101,.0682,-.216;-1.4999,1.2455,.4893;-3.0501,1.1451,.4241;-3.5005,.1213,-.5622;-2.9528,-1.2605,-.4149;-1.5205,-1.2371,.1639;-.9685,.215,-1.2999;-1.1659,1.2907,1.5383;-1.1755,2.1841,.017;-3.4907,2.1292,.2072;-3.4277,.8627,1.4283;-4.2374,.3568,-1.3458;-3.6053,-1.8733,.2418;-2.9594,-1.7717,-1.3933;-.9593,-2.1142,-.1932;-1.5506,-1.3172,1.2626;.7193,.0494,-.0218;1.2686,-.6145,1.2789;1.5263,-.7353,-1.0842;1.4079,1.3885,-.1024;2.7679,-.8586,.9437;1.1236,.0257,2.1617;.752,-1.5664,1.4754;2.903,-.3715,-.5144;1.3592,-.355,-2.1042;1.3209,-1.8177,-1.0682;2.8319,1.1674,-.5153;1.0558,2.2885,.4045;3.4488,-.3188,1.6189;3.0187,-1.9272,1.0192;3.7733,-.783,-1.0438;3.0398,1.5713,-1.5261;3.5664,1.6342,.1644; 0.000000 1.536091 0.000000 2.566560 1.554803 0.000000 2.713099 2.524284 1.491284 0.000000 2.528991 3.034524 2.549544 1.493607 0.000000 1.533874 2.503977 2.842990 2.508585 1.545003 0.000000 1.105173 2.132106 2.858431 2.638976 2.626321 2.134487 0.000000 2.167660 1.101808 2.193864 3.351147 3.676441 2.899037 3.041630 0.000000 2.159808 1.099577 2.181537 3.161661 3.899961 3.441643 2.377923 1.764196 0.000000 3.407730 2.196288 1.099799 2.150314 3.487989 3.900743 3.506764 2.807112 2.323634 0.000000 3.191677 2.178177 1.109376 2.125344 2.851429 3.105701 3.729658 2.304584 2.968116 1.760392 0.000000 3.620250 3.413424 2.272379 1.101150 2.265473 3.493078 3.272359 4.315630 3.817260 2.472008 2.933793 0.000000 3.433995 3.771115 3.074499 2.153090 1.110264 2.181163 3.700115 4.200338 4.734626 4.004305 2.987507 2.809507 0.000000 3.064372 3.844186 3.437839 2.136981 1.103893 2.186554 2.814127 4.603125 4.562776 4.249774 3.888489 2.483139 1.760938 0.000000 2.187607 3.470764 3.921233 3.404614 2.179924 1.100825 2.578742 3.825473 4.308838 4.957331 4.193391 4.263861 2.692380 2.357504 0.000000 2.157289 2.677324 3.002428 3.033337 2.187058 1.102003 3.041837 2.650467 3.735057 4.093334 2.881462 4.101810 2.360768 3.040515 1.761931 0.000000 1.541786 2.572338 3.950673 4.254857 3.918438 2.589612 2.123550 2.743807 2.854570 4.701291 4.467840 5.139692 4.740107 4.327801 2.743750 2.944417 0.000000 2.649877 3.427538 4.741132 5.164816 4.594123 3.067513 3.513211 3.102214 3.924031 5.597109 4.925410 6.176461 5.139578 5.133727 3.062613 2.905491 1.560229 0.000000 2.618776 3.944321 5.172459 5.125882 4.559126 3.330525 2.678281 4.269641 4.127352 5.919733 5.779973 5.872072 5.420968 4.614200 2.978811 3.913242 1.547815 2.380200 0.000000 2.583732 2.970858 4.495576 5.090141 5.111743 3.942104 2.908288 3.053816 2.705760 4.963945 5.099249 5.871959 5.990864 5.543119 4.228579 4.235192 1.507961 2.437158 2.342749 0.000000 3.873706 4.779946 6.175253 6.520748 5.893447 4.375051 4.488447 4.521866 5.066221 6.974176 6.448467 7.469455 6.491527 6.252698 4.093976 4.354455 2.439915 1.555566 2.380973 2.827260 0.000000 3.065096 3.341868 4.657538 5.367630 4.990980 3.546405 4.049140 2.688998 3.813715 5.434815 4.685405 6.415073 5.445656 5.704312 3.803064 3.124593 2.220772 1.100116 3.358193 2.657962 2.229171 0.000000 2.823682 3.735089 4.786876 5.008424 4.170424 2.644381 3.719657 3.441711 4.461880 5.767753 4.834572 6.045882 4.539018 4.695320 2.452152 2.325855 2.203080 1.100703 2.800367 3.413430 2.201675 1.773072 0.000000 3.750953 4.796697 6.214563 6.422634 5.923716 4.558151 3.993660 4.851014 4.842296 6.903196 6.736117 7.225481 6.722056 6.091042 4.249422 4.887428 2.277837 2.438520 1.533776 2.345813 1.543196 3.238177 3.164493 0.000000 2.906939 4.178878 5.299539 5.120709 4.718778 3.770288 2.527842 4.727817 4.167935 5.919126 6.072556 5.692497 5.696995 4.600316 3.481655 4.552816 2.215730 3.394219 1.101254 2.655061 3.395140 4.289343 3.827482 2.216050 0.000000 2.970533 4.445967 5.487385 5.221297 4.359117 3.150996 3.070314 4.758152 4.839847 6.352692 5.997204 5.975023 5.097774 4.292907 2.460249 3.732137 2.223279 2.638008 1.101849 3.349644 2.657231 3.724136 2.618518 2.213856 1.792804 0.000000 3.816076 4.447547 5.956657 6.418457 6.274351 5.018627 3.995729 4.496127 4.168569 6.436098 6.561525 7.164003 7.159456 6.553519 5.024549 5.342373 2.440670 2.972969 2.376677 1.499122 2.497451 3.374706 3.970240 1.540519 2.647859 3.391103 0.000000 2.965866 2.761623 4.262160 5.137227 5.416159 4.373189 3.361859 2.686401 2.267110 4.553568 4.814809 5.900266 6.250843 5.986530 4.878680 4.531040 2.304016 3.039289 3.403072 1.091291 3.622975 2.865797 4.012398 3.366337 3.657041 4.370347 2.292986 0.000000 4.653529 5.311649 6.768112 7.296874 6.782596 5.258741 5.321351 4.888020 5.496827 7.492888 6.979926 8.265869 7.353533 7.228364 5.093011 5.110615 3.205914 2.226343 3.343117 3.169146 1.100462 2.412505 2.974889 2.202615 4.269513 3.740960 2.672835 3.741581 0.000000 4.490786 5.546653 6.828194 7.014077 6.177355 4.670325 5.085721 5.304265 5.958057 7.712756 7.036151 7.966258 6.669731 6.448383 4.162846 4.616303 3.205925 2.203084 2.841181 3.853171 1.100267 2.951381 2.340135 2.187567 3.870493 2.692829 3.459193 4.690736 1.769636 0.000000 4.734697 5.854282 7.240963 7.345597 6.772248 5.448745 4.852399 5.946688 5.866848 7.925405 7.789357 8.097030 7.568731 6.813848 4.989266 5.826574 3.326336 3.420097 2.247885 3.346205 2.228614 4.236810 4.011033 1.098653 2.671158 2.661794 2.229258 4.349354 2.722264 2.476786 0.000000 4.335598 4.977672 6.408735 6.768092 6.720441 5.615999 4.237551 5.211244 4.530535 6.779613 7.145553 7.380061 7.690811 6.869012 5.599301 6.098535 3.156582 3.972813 2.793977 2.173347 3.475369 4.434100 4.908002 2.194714 2.620907 3.827471 1.108203 2.859741 3.692006 4.326498 2.512678 0.000000 4.663740 5.091558 6.639610 7.263427 7.156349 5.841238 4.972211 4.939599 4.775948 7.074559 7.149082 8.050559 7.983833 7.524058 5.887237 6.008314 3.263739 3.402712 3.366780 2.188743 2.731042 3.541711 4.459023 2.218872 3.738274 4.298422 1.104187 2.605545 2.437894 3.703218 2.710246 1.771768 0.000000 1.8516549 0.4944329 0.4565886 Grimme-D2 -0.0293807877 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= 295 295 295 295 295 MxSgAt= 33 MxSgA2= 33. 0 forward 156.13909999999998 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2292,.1035,-.3807;-1.5743,1.3045,.5115;-3.1049,1.1706,.4683;-3.1042,.1467,-.6547;-3.0648,-1.3204,-.2819;-1.5909,-1.2972,.1479;-.8825,.2255,-1.4074;-1.1141,1.2482,1.5125;-1.2245,2.2309,.0339;-3.634,2.1028,.2247;-3.5408,.7763,1.4021;-3.5243,.442,-1.6237;-3.789,-1.6316,.4916;-3.2223,-1.9578,-1.1642;-.9731,-2.0957,-.2881;-1.4579,-1.3395,1.2401;.8339,.0819,-.019;1.2668,-.6448,1.2633;1.5782,-.7079,-1.1021;1.4627,1.3761,-.03;2.7942,-.8342,.9407;1.0999,-.0462,2.1706;.7716,-1.6176,1.399;2.9552,-.3521,-.5308;1.4142,-.3206,-2.1196;1.3537,-1.786,-1.0881;2.8597,1.1942,-.5913;1.2605,2.1138,.7526;3.4358,-.2619,1.6284;3.086,-1.8918,1.0267;3.8347,-.7771,-1.0378;2.9998,1.552,-1.6293;3.6114,1.7094,.0287; 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2292,.1035,-.3807;-1.5743,1.3045,.5115;-3.1049,1.1706,.4683;-3.1042,.1467,-.6547;-3.0648,-1.3204,-.282;-1.5909,-1.2972,.1479;-.8825,.2255,-1.4074;-1.1141,1.2482,1.5125;-1.2245,2.2309,.0339;-3.634,2.1028,.2247;-3.5408,.7763,1.402;-3.5243,.442,-1.6237;-3.789,-1.6316,.4916;-3.2223,-1.9578,-1.1642;-.9731,-2.0957,-.2881;-1.4579,-1.3395,1.2401;.8339,.0819,-.019;1.2668,-.6448,1.2633;1.5782,-.7079,-1.1021;1.4627,1.3761,-.03;2.7942,-.8342,.9407;1.0999,-.0462,2.1706;.7716,-1.6176,1.399;2.9552,-.3521,-.5308;1.4142,-.3206,-2.1196;1.3537,-1.786,-1.0881;2.8597,1.1942,-.5912;1.2605,2.1138,.7526;3.4358,-.2619,1.6284;3.086,-1.8918,1.0267;3.8347,-.7771,-1.0378;2.9998,1.552,-1.6293;3.6114,1.7094,.0287; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 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 -0.0293894969 1 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2636,.0977,-.3817;-1.5766,1.2981,.522;-3.1077,1.164,.479;-3.0909,.1393,-.6464;-3.0681,-1.3298,-.2718;-1.5938,-1.3064,.1577;-.8551,.2151,-1.3872;-1.1127,1.2418,1.5216;-1.2268,2.2237,.0424;-3.6375,2.0956,.2341;-3.5458,.7698,1.4116;-3.5257,.4333,-1.6109;-3.7947,-1.6409,.4995;-3.2248,-1.9659,-1.1554;-.9741,-2.1033,-.2786;-1.4589,-1.3477,1.2497;.845,.0777,-.0077;1.2627,-.6527,1.2731;1.5762,-.7153,-1.0936;1.4592,1.3661,-.0202;2.7913,-.8418,.9494;1.0973,-.0537,2.1801;.7678,-1.6255,1.4082;2.953,-.3596,-.5223;1.4112,-.3278,-2.1107;1.3502,-1.7929,-1.0786;2.8566,1.1872,-.5846;1.2603,2.1013,.7656;3.4321,-.2692,1.6375;3.0827,-1.8995,1.0354;3.8329,-.7852,-1.0284;3.0007,1.5449,-1.6219;3.6053,1.7032,.0383; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 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 -0.0293989362 2 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2952,.0993,-.3914;-1.5759,1.299,.5236;-3.1078,1.1648,.4809;-3.0752,.1394,-.6469;-3.0687,-1.3316,-.2706;-1.5938,-1.3079,.1588;-.8286,.2121,-1.3732;-1.1086,1.2422,1.5216;-1.2263,2.2239,.0424;-3.6381,2.0957,.2346;-3.5477,.7705,1.4124;-3.5231,.4323,-1.6069;-3.7972,-1.6422,.4988;-3.2246,-1.9665,-1.1552;-.9723,-2.103,-.2781;-1.4573,-1.3483,1.2506;.8593,.0813,-.005;1.2613,-.6531,1.2743;1.5771,-.7153,-1.0938;1.4586,1.3634,-.0191;2.7911,-.842,.9494;1.0975,-.0539,2.181;.7666,-1.6259,1.4087;2.9536,-.3597,-.5227;1.4109,-.3274,-2.1104;1.3495,-1.7924,-1.0778;2.8563,1.1878,-.587;1.2631,2.0957,.7705;3.4312,-.269,1.6379;3.0822,-1.8997,1.0352;3.8341,-.786,-1.0277;3.0048,1.5454,-1.6235;3.6017,1.7045,.0392; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 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 -0.0294101898 3 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.327,.1011,-.4012;-1.5752,1.2997,.525;-3.1081,1.1655,.4828;-3.0599,.1393,-.6474;-3.0695,-1.3336,-.2694;-1.5938,-1.3092,.1601;-.8091,.2091,-1.3569;-1.1043,1.2411,1.5208;-1.2257,2.2239,.0425;-3.639,2.0956,.2347;-3.5495,.7708,1.413;-3.5181,.4314,-1.6034;-3.7997,-1.6426,.4983;-3.2247,-1.9674,-1.1549;-.9703,-2.1017,-.2783;-1.4556,-1.3483,1.2514;.874,.0849,-.002;1.2597,-.6537,1.2757;1.5783,-.7152,-1.094;1.4581,1.3609,-.0179;2.7909,-.8423,.9494;1.0977,-.0541,2.1822;.7648,-1.6264,1.4089;2.9545,-.3597,-.5232;1.4105,-.3269,-2.1099;1.3486,-1.7917,-1.0766;2.856,1.1885,-.5898;1.2667,2.0892,.7763;3.4301,-.2688,1.6384;3.0818,-1.9001,1.0351;3.8357,-.7869,-1.0267;3.0094,1.5461,-1.6254;3.5977,1.706,.0401; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 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 -0.0294223029 4 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3589,.103,-.411;-1.5746,1.3003,.5262;-3.1086,1.1663,.4848;-3.0451,.1391,-.6479;-3.0707,-1.3357,-.2683;-1.594,-1.3103,.1614;-.7962,.2065,-1.3412;-1.0998,1.238,1.5193;-1.2248,2.224,.0429;-3.6404,2.0952,.2346;-3.5512,.7704,1.4135;-3.5103,.431,-1.6008;-3.8027,-1.6419,.4979;-3.2254,-1.9687,-1.1545;-.968,-2.0995,-.279;-1.4539,-1.3474,1.2523;.8893,.0884,.0013;1.2579,-.6545,1.2774;1.5801,-.7151,-1.0942;1.4582,1.3585,-.0165;2.7907,-.8427,.9496;1.0979,-.0546,2.1839;.7623,-1.6268,1.4088;2.9559,-.3598,-.5238;1.4101,-.3261,-2.1093;1.3476,-1.7909,-1.0749;2.8558,1.1893,-.5934;1.2714,2.0818,.7835;3.4289,-.2688,1.6391;3.0815,-1.9005,1.0349;3.8379,-.788,-1.0255;3.0144,1.5472,-1.6279;3.5935,1.7076,.0407; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 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 -0.0294338766 5 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3905,.105,-.4207;-1.5743,1.3007,.5271;-3.1096,1.1671,.4869;-3.0311,.1388,-.6484;-3.0724,-1.3381,-.2672;-1.5946,-1.311,.1627;-.7907,.2047,-1.3274;-1.0949,1.2327,1.517;-1.2237,2.2241,.044;-3.6427,2.0946,.2344;-3.5532,.7696,1.414;-3.4997,.4312,-1.5995;-3.8063,-1.6405,.4979;-3.2268,-1.9708,-1.1537;-.9654,-2.0961,-.2802;-1.4523,-1.3456,1.2531;.9051,.0917,.0052;1.256,-.6554,1.2795;1.5825,-.715,-1.0943;1.4589,1.3566,-.0148;2.7904,-.8432,.9499;1.098,-.0554,2.186;.759,-1.6272,1.4084;2.9579,-.3599,-.5247;1.4095,-.3251,-2.1083;1.3467,-1.7898,-1.0729;2.8558,1.1905,-.5977;1.2778,2.0733,.7923;3.4275,-.2688,1.64;3.0814,-1.901,1.0347;3.841,-.7892,-1.0239;3.0197,1.5486,-1.6311;3.5892,1.7095,.0407; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 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 -0.0294425319 6 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4212,.1071,-.4301;-1.5745,1.3008,.5275;-3.1113,1.168,.4892;-3.0193,.1382,-.6489;-3.075,-1.341,-.2662;-1.5958,-1.3112,.1639;-.793,.2036,-1.3171;-1.0899,1.2246,1.5138;-1.2222,2.2243,.0459;-3.6461,2.0937,.2345;-3.5556,.7681,1.4146;-3.4866,.4322,-1.5998;-3.8109,-1.6382,.4982;-3.2295,-1.9739,-1.1525;-.9626,-2.0916,-.2817;-1.451,-1.3425,1.2538;.9224,.0951,.0098;1.2538,-.6568,1.2821;1.5859,-.7148,-1.0943;1.4605,1.3549,-.0127;2.7902,-.8439,.9503;1.0981,-.0568,2.1889;.7549,-1.6278,1.4077;2.9608,-.3599,-.5258;1.4089,-.3236,-2.1069;1.3462,-1.7886,-1.0703;2.8561,1.192,-.6035;1.2871,2.0633,.8036;3.4258,-.2691,1.6414;3.0814,-1.9017,1.0343;3.8453,-.7908,-1.0218;3.0255,1.5505,-1.6356;3.5847,1.712,.0396; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 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 -0.0294434425 7 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4489,.1094,-.4389;-1.5756,1.3004,.5271;-3.1142,1.1688,.4916;-3.0124,.1373,-.6495;-3.079,-1.3442,-.2653;-1.5981,-1.3104,.1647;-.8018,.2033,-1.3118;-1.0854,1.2127,1.5094;-1.2205,2.2248,.0494;-3.6512,2.0928,.2354;-3.5585,.7661,1.4155;-3.4731,.4339,-1.6022;-3.8168,-1.6356,.4992;-3.234,-1.9788,-1.1503;-.9603,-2.0857,-.2831;-1.4505,-1.3375,1.2542;.9423,.0991,.0155;1.2512,-.6588,1.2856;1.5909,-.7145,-1.094;1.4634,1.3533,-.0096;2.7899,-.8449,.951;1.0982,-.0595,2.1932;.7494,-1.6289,1.4066;2.9653,-.3597,-.5274;1.4082,-.3216,-2.1045;1.3466,-1.787,-1.0669;2.8569,1.1941,-.6115;1.3016,2.0506,.8189;3.4233,-.2698,1.6437;3.0817,-1.9027,1.0337;3.8517,-.7929,-1.0188;3.032,1.5527,-1.6427;3.5803,1.7159,.0359; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 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 -0.0294240033 8 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4696,.1116,-.4462;-1.5784,1.2993,.5257;-3.1189,1.1691,.4938;-3.0143,.1362,-.6505;-3.085,-1.3475,-.2644;-1.6023,-1.3082,.1646;-.8175,.2045,-1.3141;-1.0834,1.1977,1.504;-1.2195,2.2256,.0546;-3.6579,2.0921,.2379;-3.5623,.764,1.417;-3.4672,.4358,-1.6057;-3.8233,-1.6337,.5014;-3.2411,-1.9853,-1.147;-.9601,-2.0793,-.2839;-1.4523,-1.3302,1.2539;.9642,.1031,.0226;1.2484,-.6619,1.29;1.598,-.7139,-1.093;1.4692,1.3522,-.0051;2.79,-.8462,.952;1.0982,-.0643,2.1991;.7429,-1.6305,1.4045;2.9721,-.3592,-.5294;1.4081,-.319,-2.1011;1.3491,-1.7851,-1.0626;2.8589,1.197,-.6225;1.3229,2.0363,.8377;3.4202,-.2711,1.6476;3.0828,-1.904,1.0327;3.8606,-.7957,-1.0151;3.0367,1.5543,-1.6535;3.5782,1.7219,.0267; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 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 -0.0293589538 9 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4846,.1135,-.4534;-1.5834,1.2974,.5234;-3.1254,1.1687,.4956;-3.0233,.1349,-.6515;-3.0932,-1.3503,-.2633;-1.6087,-1.3048,.1632;-.8369,.2079,-1.3266;-1.0863,1.1798,1.4986;-1.2214,2.2275,.0627;-3.6664,2.0913,.2421;-3.5669,.7621,1.4192;-3.476,.436,-1.6072;-3.8299,-1.6329,.5056;-3.2519,-1.9927,-1.1423;-.9636,-2.0739,-.2839;-1.4575,-1.3198,1.2523;.9776,.0987,.0302;1.2502,-.6654,1.2933;1.6058,-.7135,-1.0909;1.4814,1.3597,-.0009;2.7925,-.8479,.9539;1.0987,-.0724,2.2054;.7391,-1.6323,1.3989;2.9807,-.3579,-.5305;1.4096,-.316,-2.0966;1.3568,-1.7844,-1.059;2.8646,1.1996,-.6313;1.3486,2.0341,.8512;3.4197,-.2738,1.653;3.0877,-1.9054,1.0315;3.8706,-.7969,-1.0119;3.0284,1.5517,-1.6666;3.5912,1.7294,.0045; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 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 -0.0292862609 10 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4975,.1157,-.4609;-1.5896,1.2953,.5209;-3.1325,1.1675,.4971;-3.0354,.1339,-.6518;-3.1014,-1.3518,-.2621;-1.6153,-1.3015,.1604;-.8413,.2093,-1.3336;-1.0926,1.1718,1.495;-1.2273,2.2284,.0668;-3.6718,2.0914,.2452;-3.5717,.7621,1.4221;-3.5014,.4332,-1.6021;-3.8338,-1.6364,.5097;-3.2602,-1.9949,-1.1403;-.9704,-2.0728,-.2832;-1.463,-1.3123,1.2495;.9933,.1073,.0356;1.2532,-.6695,1.2969;1.6135,-.7123,-1.0882;1.4915,1.3549,.0055;2.7971,-.8495,.9558;1.1022,-.0803,2.2111;.7412,-1.6362,1.3936;2.9891,-.3569,-.5305;1.4146,-.3153,-2.0935;1.3633,-1.783,-1.0557;2.8703,1.201,-.6393;1.3608,2.0374,.8489;3.4225,-.2759,1.657;3.094,-1.9067,1.0308;3.8778,-.7984,-1.0114;3.0175,1.5443,-1.6797;3.606,1.7369,-.0176; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 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 -0.0291975393 11 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.505,.1169,-.4669;-1.5969,1.2934,.5177;-3.1404,1.1664,.4987;-3.0486,.1329,-.6514;-3.1104,-1.353,-.2606;-1.6232,-1.2981,.1569;-.8559,.2115,-1.3403;-1.0946,1.1584,1.4879;-1.2351,2.2297,.0702;-3.6811,2.0901,.2475;-3.5801,.7622,1.4248;-3.5161,.4319,-1.5991;-3.8423,-1.6383,.5127;-3.2718,-1.9976,-1.1376;-.9765,-2.0684,-.2859;-1.4671,-1.302,1.2456;.9988,.1022,.0415;1.2585,-.6725,1.2983;1.6209,-.7109,-1.0846;1.5055,1.3628,.0089;2.803,-.8508,.9577;1.1075,-.0918,2.2187;.7436,-1.6393,1.3871;2.9977,-.3559,-.5298;1.4199,-.3135,-2.089;1.3706,-1.7812,-1.0493;2.8775,1.2025,-.6469;1.3886,2.0326,.8694;3.4256,-.2779,1.6621;3.1027,-1.9077,1.0302;3.8877,-.7998,-1.0081;3.0123,1.5336,-1.6949;3.619,1.749,-.042; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 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 -0.0291102057 12 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5202,.1186,-.4752;-1.6045,1.2918,.5154;-3.148,1.1649,.5003;-3.0583,.1323,-.6511;-3.1188,-1.3536,-.2586;-1.6302,-1.2961,.1536;-.8796,.2158,-1.3527;-1.1028,1.1558,1.4847;-1.2435,2.2297,.0704;-3.6869,2.0894,.2497;-3.5843,.7611,1.4273;-3.5355,.4305,-1.5966;-3.8457,-1.6398,.5177;-3.2805,-1.9974,-1.1357;-.9856,-2.0686,-.2887;-1.4712,-1.2981,1.2416;1.0104,.1099,.0449;1.2648,-.6756,1.3004;1.6276,-.7096,-1.0813;1.5166,1.3581,.0158;2.8105,-.8513,.9593;1.1128,-.0976,2.2214;.7511,-1.6425,1.3837;3.0058,-.3555,-.5287;1.4254,-.3141,-2.0865;1.3767,-1.7801,-1.0466;2.8844,1.2024,-.6523;1.3981,2.0404,.8611;3.4324,-.2782,1.6641;3.1115,-1.9078,1.0308;3.8927,-.8008,-1.0093;3.0031,1.5269,-1.7022;3.6335,1.7522,-.0594; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 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 -0.0290304480 13 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.528,.1199,-.4795;-1.6125,1.2903,.5112;-3.1572,1.1635,.5015;-3.0752,.1314,-.6507;-3.1287,-1.354,-.2571;-1.6376,-1.2932,.1491;-.846,.2147,-1.3431;-1.1037,1.1478,1.4772;-1.2533,2.2308,.0702;-3.6976,2.088,.2532;-3.5927,.7601,1.4299;-3.5504,.4295,-1.594;-3.8544,-1.6398,.5218;-3.2936,-2.0007,-1.1317;-.9925,-2.064,-.2956;-1.4721,-1.2935,1.2367;1.0173,.1098,.0501;1.2718,-.6778,1.3019;1.6342,-.7082,-1.0781;1.529,1.3604,.0193;2.8181,-.8517,.9606;1.1205,-.1054,2.2272;.7553,-1.6446,1.3795;3.0139,-.3554,-.5285;1.4306,-.3128,-2.083;1.3812,-1.7779,-1.0406;2.8917,1.2029,-.6585;1.4225,2.0325,.878;3.4379,-.2777,1.6668;3.1216,-1.9077,1.0312;3.9015,-.8035,-1.0074;3.0056,1.521,-1.7121;3.6415,1.7595,-.0743; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 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 -0.0289220502 14 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5378,.1208,-.4849;-1.6218,1.2896,.5088;-3.1656,1.162,.5029;-3.0842,.1314,-.6516;-3.1378,-1.3539,-.2549;-1.6458,-1.2921,.1449;-.8936,.2195,-1.3578;-1.113,1.1481,1.474;-1.2648,2.2308,.0677;-3.7061,2.087,.2568;-3.5981,.7571,1.4317;-3.5794,.4268,-1.5891;-3.8591,-1.6388,.5279;-3.3059,-2.0013,-1.1284;-1.0039,-2.0639,-.3029;-1.4756,-1.2935,1.2314;1.0241,.1107,.0529;1.2806,-.6794,1.3034;1.6405,-.7071,-1.0749;1.5415,1.3615,.0235;2.8272,-.8519,.962;1.1287,-.1102,2.2304;.7647,-1.6465,1.3773;3.0216,-.3557,-.5276;1.4366,-.3129,-2.0802;1.3869,-1.7768,-1.0379;2.9,1.2026,-.6612;1.4334,2.039,.8767;3.4468,-.2768,1.6673;3.1328,-1.9072,1.0328;3.9067,-.8048,-1.0093;3.0012,1.5156,-1.7168;3.6566,1.7606,-.0865; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 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 -0.0288300386 15 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5522,.1223,-.4918;-1.6312,1.289,.5053;-3.1754,1.1609,.5044;-3.0981,.1305,-.6498;-3.148,-1.3543,-.2527;-1.6535,-1.2908,.14;-.8963,.222,-1.3633;-1.1186,1.1447,1.4688;-1.2745,2.2317,.0665;-3.7159,2.0861,.26;-3.6037,.7556,1.4346;-3.5807,.4269,-1.5902;-3.8647,-1.6391,.5338;-3.318,-2.0025,-1.125;-1.0121,-2.0624,-.3092;-1.4778,-1.2911,1.2261;1.0336,.114,.0564;1.2899,-.6804,1.3054;1.6471,-.7062,-1.0722;1.5531,1.36,.0278;2.8371,-.852,.9627;1.1375,-.1128,2.2332;.772,-1.6467,1.3768;3.0301,-.3564,-.5276;1.4413,-.3124,-2.0775;1.3918,-1.7756,-1.0349;2.9089,1.2018,-.6636;1.4443,2.0421,.8757;3.4554,-.2756,1.668;3.1424,-1.9072,1.034;3.9132,-.8068,-1.011;3.004,1.5134,-1.7197;3.6671,1.7609,-.0928; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 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 -0.0287202760 16 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.564,.1231,-.496;-1.6413,1.2885,.5021;-3.1854,1.1596,.5056;-3.11,.1304,-.6509;-3.1585,-1.3543,-.2506;-1.6619,-1.2896,.1351;-.907,.2239,-1.3659;-1.1251,1.1429,1.4631;-1.2868,2.2323,.0639;-3.7273,2.0847,.2635;-3.6119,.7536,1.4366;-3.6162,.424,-1.584;-3.8722,-1.6379,.5395;-3.3327,-2.0044,-1.1208;-1.0221,-2.0604,-.318;-1.4802,-1.2905,1.2201;1.0417,.115,.0598;1.3001,-.6809,1.3075;1.6539,-.7053,-1.0695;1.5652,1.361,.0306;2.8472,-.8522,.9633;1.1491,-.1157,2.2372;.7805,-1.6467,1.3766;3.0383,-.3571,-.5277;1.4469,-.3117,-2.0745;1.3972,-1.7742,-1.0313;2.9182,1.2012,-.6656;1.4621,2.0403,.8843;3.4657,-.2748,1.6677;3.154,-1.9071,1.035;3.9204,-.8088,-1.0121;3.0099,1.5102,-1.7227;3.6784,1.7618,-.0988; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 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 -0.0286152872 17 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5747,.1246,-.5017;-1.6513,1.2883,.4985;-3.1957,1.1586,.5069;-3.1258,.1293,-.6489;-3.1689,-1.3548,-.2483;-1.6701,-1.2884,.1298;-.9233,.2272,-1.3746;-1.132,1.1403,1.4578;-1.2983,2.2334,.0618;-3.7383,2.0838,.2664;-3.6188,.7523,1.4391;-3.6171,.4237,-1.5849;-3.878,-1.6379,.5459;-3.3469,-2.006,-1.1169;-1.0317,-2.0585,-.3266;-1.4823,-1.2893,1.214;1.0502,.1165,.0627;1.3104,-.681,1.3096;1.6605,-.7045,-1.0672;1.577,1.3608,.0341;2.8574,-.8524,.9638;1.1602,-.1172,2.2403;.7899,-1.6466,1.3776;3.0466,-.3581,-.5278;1.4524,-.311,-2.0721;1.4022,-1.7731,-1.0286;2.9278,1.2004,-.6663;1.4728,2.0431,.8826;3.4762,-.2745,1.6673;3.1643,-1.9072,1.0357;3.9272,-.8109,-1.0137;3.0149,1.5086,-1.7243;3.6906,1.7611,-.103; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 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 -0.0284986419 18 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5898,.1256,-.507;-1.6615,1.2882,.4956;-3.2058,1.1576,.5081;-3.1348,.1293,-.6494;-3.1791,-1.3549,-.2459;-1.6783,-1.2879,.1246;-.9343,.2298,-1.3799;-1.1399,1.1398,1.4531;-1.3112,2.2343,.059;-3.7497,2.0825,.2696;-3.6266,.7506,1.4412;-3.6478,.4209,-1.5791;-3.8839,-1.6363,.5526;-3.3624,-2.0074,-1.1124;-1.0428,-2.0574,-.3366;-1.4845,-1.29,1.2075;1.0586,.1177,.0661;1.3209,-.6808,1.3119;1.6671,-.7038,-1.0648;1.5879,1.3613,.0368;2.8678,-.8527,.9641;1.173,-.1186,2.2438;.8013,-1.6467,1.3797;3.0546,-.359,-.5279;1.4583,-.3103,-2.0695;1.4085,-1.7723,-1.0259;2.9372,1.1994,-.6672;1.4886,2.0445,.8869;3.4879,-.2743,1.6663;3.1755,-1.9073,1.0364;3.9337,-.8127,-1.0157;3.0206,1.5058,-1.7257;3.703,1.7599,-.1077; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 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 -0.0283968964 19 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5975,.127,-.5109;-1.6716,1.2881,.4917;-3.2162,1.1567,.5089;-3.1527,.1281,-.648;-3.1894,-1.3553,-.2434;-1.686,-1.2867,.1188;-.9495,.2326,-1.3857;-1.1454,1.1373,1.447;-1.3223,2.2354,.0565;-3.7611,2.0814,.2718;-3.6344,.7496,1.4431;-3.6573,.4195,-1.5783;-3.8903,-1.6353,.5592;-3.377,-2.0099,-1.1074;-1.0514,-2.0542,-.3475;-1.4842,-1.2905,1.2008;1.0668,.1198,.0683;1.3316,-.6802,1.3143;1.6734,-.7031,-1.0627;1.5992,1.3607,.0398;2.8779,-.8531,.9643;1.185,-.1187,2.247;.8089,-1.6451,1.3812;3.0627,-.3601,-.5281;1.4634,-.3098,-2.0672;1.4125,-1.7711,-1.0227;2.9466,1.1986,-.6677;1.5042,2.0393,.8939;3.4985,-.2743,1.6657;3.1851,-1.9077,1.0367;3.9408,-.815,-1.0167;3.029,1.5048,-1.7265;3.7124,1.7595,-.1092; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 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 -0.0282724216 20 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6137,.1282,-.5172;-1.6819,1.2883,.4893;-3.2261,1.1559,.5104;-3.1603,.1279,-.6475;-3.1992,-1.3554,-.2406;-1.6938,-1.2865,.1129;-.9586,.2373,-1.392;-1.1555,1.139,1.4438;-1.3364,2.2364,.0533;-3.7721,2.0805,.2748;-3.6417,.7484,1.4455;-3.6797,.4168,-1.5739;-3.8941,-1.6342,.5676;-3.3929,-2.0108,-1.1026;-1.0635,-2.0538,-.3592;-1.4855,-1.2923,1.1932;1.0737,.1186,.072;1.3421,-.6798,1.3165;1.6797,-.7026,-1.0604;1.6104,1.3624,.0422;2.8882,-.8537,.9644;1.1985,-.1179,2.2494;.8206,-1.6447,1.3858;3.0703,-.3611,-.5281;1.4695,-.3093,-2.0649;1.4196,-1.7707,-1.0213;2.9565,1.1977,-.6673;1.5102,2.0507,.8849;3.5115,-.2754,1.664;3.1956,-1.9084,1.0366;3.9464,-.8166,-1.0197;3.0342,1.5032,-1.7266;3.7269,1.7567,-.1122; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 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 -0.0281741775 21 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6207,.1296,-.5201;-1.6923,1.2882,.4856;-3.2367,1.1549,.5108;-3.1765,.1271,-.6472;-3.2088,-1.3555,-.2378;-1.7007,-1.2856,.1068;-.9737,.2397,-1.395;-1.1601,1.1354,1.4374;-1.3484,2.2378,.0511;-3.7847,2.0787,.2768;-3.6509,.7468,1.4465;-3.695,.4148,-1.572;-3.9001,-1.6305,.5751;-3.4096,-2.0143,-1.0957;-1.0721,-2.05,-.3727;-1.484,-1.294,1.1857;1.0828,.1237,.0736;1.3525,-.6787,1.3195;1.686,-.7019,-1.0582;1.6196,1.36,.0445;2.8979,-.8545,.9645;1.2119,-.1181,2.2537;.8278,-1.6425,1.3876;3.0781,-.3624,-.5284;1.4746,-.3084,-2.0624;1.4236,-1.7695,-1.0173;2.9648,1.1963,-.6682;1.5339,2.0389,.9025;3.5222,-.2763,1.6633;3.205,-1.9093,1.0364;3.9538,-.8187,-1.0201;3.0439,1.5012,-1.7274;3.7346,1.7564,-.1139; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 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 -0.0280575453 22 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6348,.1311,-.5258;-1.7025,1.2884,.4832;-3.2468,1.1544,.5115;-3.1875,.1263,-.6463;-3.2184,-1.3557,-.2347;-1.7081,-1.2851,.1007;-.9821,.2444,-1.4007;-1.1698,1.1366,1.4342;-1.3601,2.2386,.049;-3.7944,2.0785,.2784;-3.6581,.7463,1.4483;-3.7114,.412,-1.5696;-3.9033,-1.6297,.5836;-3.4232,-2.0159,-1.0903;-1.0828,-2.0489,-.3837;-1.4843,-1.2962,1.1782;1.089,.1207,.077;1.3631,-.6776,1.3214;1.692,-.7016,-1.0563;1.6322,1.3623,.0476;2.9079,-.855,.9643;1.2236,-.1159,2.255;.8384,-1.6411,1.3923;3.0856,-.3633,-.5286;1.4794,-.3085,-2.0605;1.4291,-1.7691,-1.016;2.9751,1.1957,-.6675;1.5378,2.046,.8945;3.5343,-.2777,1.662;3.213,-1.9103,1.0359;3.9592,-.8206,-1.0229;3.05,1.5011,-1.727;3.747,1.754,-.1145; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 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 -0.0279411816 23 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6457,.1326,-.5297;-1.7139,1.2883,.4805;-3.2581,1.1538,.5121;-3.1999,.1258,-.6459;-3.2281,-1.3558,-.2318;-1.7157,-1.2844,.0945;-.9961,.248,-1.4047;-1.1782,1.134,1.4298;-1.373,2.2397,.0476;-3.8065,2.0777,.2796;-3.6681,.746,1.4496;-3.7279,.4096,-1.5674;-3.9083,-1.6278,.591;-3.4388,-2.018,-1.0846;-1.0932,-2.0468,-.3957;-1.4846,-1.297,1.1704;1.0982,.125,.0792;1.3742,-.6767,1.3245;1.6987,-.7008,-1.0541;1.6415,1.3605,.0492;2.9183,-.8564,.9643;1.2376,-.115,2.2586;.8479,-1.6394,1.3957;3.0937,-.3648,-.5289;1.4854,-.3074,-2.058;1.4347,-1.768,-1.0133;2.9841,1.1942,-.6675;1.555,2.0448,.9012;3.5467,-.2799,1.6608;3.2226,-1.9121,1.0352;3.9661,-.8227,-1.0247;3.0578,1.4994,-1.727;3.7578,1.7526,-.1164; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 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 -0.0278248398 24 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6581,.1341,-.534;-1.7247,1.2883,.4784;-3.2689,1.1534,.5123;-3.2141,.1249,-.6452;-3.2376,-1.3562,-.229;-1.7231,-1.2836,.0888;-1.0093,.2525,-1.41;-1.1872,1.1329,1.4264;-1.3841,2.2405,.0468;-3.817,2.0775,.2802;-3.6772,.7461,1.4508;-3.7446,.4068,-1.5655;-3.9128,-1.6274,.5981;-3.4518,-2.02,-1.0795;-1.1023,-2.0442,-.4067;-1.4837,-1.2987,1.1632;1.106,.124,.0821;1.3849,-.6755,1.3266;1.7052,-.7005,-1.0522;1.6539,1.3619,.052;2.9283,-.8572,.964;1.2499,-.1134,2.2607;.8563,-1.6372,1.3992;3.1017,-.3658,-.5292;1.4904,-.3071,-2.0558;1.44,-1.7674,-1.0111;2.9944,1.1935,-.6675;1.564,2.0464,.9003;3.5583,-.2818,1.6599;3.2306,-1.9134,1.0345;3.9726,-.8248,-1.0267;3.0664,1.4989,-1.7271;3.7684,1.7506,-.1166; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 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 -0.0277047063 25 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6708,.1358,-.5386;-1.7365,1.2883,.476;-3.2808,1.153,.5128;-3.2248,.1241,-.6444;-3.2472,-1.3567,-.2258;-1.7305,-1.2827,.0826;-1.0242,.2568,-1.416;-1.197,1.1302,1.4225;-1.3972,2.2418,.0464;-3.8294,2.0768,.2803;-3.6882,.7464,1.4519;-3.7596,.4038,-1.5633;-3.9173,-1.6255,.6064;-3.4675,-2.0227,-1.0733;-1.1126,-2.0416,-.4189;-1.4837,-1.2992,1.1551;1.115,.1268,.0846;1.3957,-.6744,1.3291;1.7118,-.6998,-1.0502;1.6643,1.3613,.0541;2.9386,-.8586,.9639;1.2636,-.1124,2.2637;.8656,-1.6352,1.4022;3.1099,-.3673,-.5295;1.4963,-.3064,-2.0535;1.4453,-1.7664,-1.0084;3.0039,1.192,-.6675;1.5813,2.0449,.9063;3.5705,-.284,1.6588;3.2397,-1.9152,1.0337;3.9794,-.8271,-1.0284;3.0736,1.4966,-1.7276;3.7807,1.7494,-.1195; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 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 -0.0293708527 1 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2004,.0945,-.3622;-1.5776,1.2959,.5185;-3.1077,1.1623,.4751;-3.1231,.1391,-.6455;-3.0671,-1.3259,-.2746;-1.5936,-1.3029,.1555;-.9155,.2209,-1.41;-1.1209,1.2397,1.5209;-1.2277,2.2233,.0428;-3.6361,2.0951,.2327;-3.5413,.7679,1.41;-3.5285,.4357,-1.619;-3.789,-1.6373,.5012;-3.2253,-1.9647,-1.1556;-.9776,-2.1031,-.2802;-1.4624,-1.3462,1.2479;.8172,.0712,-.0127;1.2654,-.6518,1.2709;1.5747,-.7154,-1.0931;1.4607,1.3711,-.0222;2.7916,-.8415,.9494;1.0969,-.0536,2.1786;.7697,-1.6247,1.4072;2.9519,-.3595,-.5217;1.4117,-.3283,-2.1111;1.3516,-1.7939,-1.08;2.8572,1.1862,-.5804;1.2552,2.1114,.757;3.4339,-.2696,1.6368;3.0837,-1.899,1.0356;3.8309,-.7839,-1.0296;2.9933,1.5441,-1.6192;3.6119,1.7007,.0365; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 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 -0.0293610043 2 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1689,.0929,-.3525;-1.5778,1.2946,.5167;-3.1077,1.1612,.4731;-3.1397,.1389,-.6451;-3.0666,-1.3238,-.2761;-1.5932,-1.301,.1545;-.9465,.2234,-1.4176;-1.1251,1.2386,1.5206;-1.2282,2.2231,.0431;-3.6351,2.0949,.2319;-3.5388,.767,1.4091;-3.5296,.4369,-1.6231;-3.7856,-1.6353,.5023;-3.2256,-1.9641,-1.1557;-.9795,-2.1029,-.2811;-1.4643,-1.3457,1.2471;.8036,.0682,-.0152;1.2666,-.6515,1.2699;1.574,-.7154,-1.0929;1.4613,1.3734,-.0232;2.7917,-.8414,.9494;1.0967,-.0535,2.1778;.7705,-1.6244,1.4067;2.9514,-.3595,-.5215;1.4119,-.3286,-2.1113;1.3522,-1.7944,-1.0807;2.8575,1.1857,-.5784;1.2528,2.1163,.7528;3.4348,-.2698,1.6365;3.0841,-1.8987,1.0357;3.8299,-.7833,-1.0302;2.9897,1.5438,-1.6179;3.6149,1.6995,.0357; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 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 -0.0293509215 3 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1375,.0913,-.3428;-1.5775,1.293,.5149;-3.1077,1.1599,.4708;-3.1569,.1388,-.6448;-3.0661,-1.3214,-.2777;-1.5924,-1.2988,.1536;-.9763,.2252,-1.4197;-1.1295,1.238,1.5206;-1.2286,2.223,.0435;-3.6336,2.0947,.2312;-3.536,.7662,1.4084;-3.5311,.4381,-1.6273;-3.7815,-1.6336,.5037;-3.2258,-1.9636,-1.1558;-.9815,-2.103,-.2819;-1.4664,-1.3457,1.2464;.7903,.0655,-.0177;1.2676,-.6511,1.2689;1.5732,-.7155,-1.0928;1.4617,1.3754,-.0241;2.7917,-.8411,.9494;1.0965,-.0535,2.177;.7714,-1.624,1.4063;2.9508,-.3594,-.5211;1.4121,-.329,-2.1116;1.3529,-1.7949,-1.0814;2.8577,1.1852,-.5765;1.2502,2.1212,.7482;3.4354,-.27,1.6362;3.0843,-1.8985,1.0358;3.8287,-.7828,-1.0309;2.9863,1.5434,-1.6165;3.6177,1.6983,.0351; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 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 -0.0293404898 4 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1061,.0897,-.333;-1.5769,1.2912,.5131;-3.1075,1.1583,.4682;-3.1745,.1386,-.6446;-3.0654,-1.3186,-.2794;-1.5912,-1.2965,.1528;-1.0029,.2265,-1.4177;-1.1342,1.2385,1.5212;-1.229,2.2229,.0441;-3.6314,2.0948,.2307;-3.5329,.7657,1.4077;-3.5331,.4394,-1.6315;-3.7767,-1.6323,.5053;-3.2257,-1.963,-1.1558;-.9837,-2.1036,-.2825;-1.4687,-1.3466,1.2459;.7773,.0631,-.0204;1.2684,-.6507,1.2678;1.5722,-.7156,-1.0927;1.4619,1.3773,-.025;2.7917,-.8409,.9493;1.0963,-.0534,2.1761;.7724,-1.6236,1.4061;2.9501,-.3593,-.5208;1.4122,-.3295,-2.1118;1.3536,-1.7954,-1.0823;2.8578,1.1847,-.5745;1.2473,2.1264,.7433;3.4359,-.2701,1.6358;3.0842,-1.8982,1.0358;3.8272,-.7824,-1.0318;2.983,1.543,-1.615;3.6201,1.6972,.0346; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 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 -0.0293305284 5 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0749,.0881,-.3231;-1.5758,1.2891,.5114;-3.1071,1.1565,.4653;-3.1927,.1384,-.6444;-3.0645,-1.3154,-.2813;-1.5896,-1.294,.1521;-1.0252,.2273,-1.4122;-1.1394,1.24,1.5225;-1.2294,2.2227,.0446;-3.6286,2.0951,.2304;-3.5297,.7653,1.4069;-3.5357,.4407,-1.6358;-3.7712,-1.6314,.5069;-3.2254,-1.9624,-1.1557;-.9862,-2.1047,-.2827;-1.4713,-1.3484,1.2456;.7646,.061,-.0232;1.2689,-.6503,1.2667;1.571,-.7158,-1.0927;1.4616,1.3788,-.026;2.7915,-.8405,.9491;1.096,-.0532,2.175;.7735,-1.6234,1.4062;2.9491,-.3592,-.5204;1.4123,-.3301,-2.1122;1.3544,-1.7959,-1.0832;2.8578,1.184,-.5724;1.2442,2.1317,.7379;3.4362,-.2701,1.6355;3.0839,-1.8978,1.0359;3.8254,-.7821,-1.0327;2.9799,1.5425,-1.6133;3.6222,1.696,.0344; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 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 -0.0293220783 6 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0439,.0865,-.3129;-1.5741,1.2868,.5098;-3.1064,1.1545,.4622;-3.2113,.1382,-.6442;-3.0633,-1.3119,-.2834;-1.5875,-1.2913,.1516;-1.0428,.2277,-1.4039;-1.145,1.2428,1.5244;-1.2297,2.2223,.0452;-3.6249,2.0955,.2303;-3.5262,.765,1.406;-3.5387,.442,-1.6401;-3.7649,-1.6309,.5086;-3.2248,-1.9616,-1.1556;-.989,-2.1062,-.2827;-1.4741,-1.3511,1.2455;.7523,.0591,-.0261;1.2692,-.6498,1.2655;1.5695,-.716,-1.0928;1.4609,1.3802,-.027;2.7913,-.8401,.9488;1.0956,-.053,2.1738;.7748,-1.6233,1.4065;2.9478,-.3591,-.52;1.4123,-.3308,-2.1127;1.3551,-1.7966,-1.0844;2.8576,1.1833,-.5702;1.2408,2.1371,.7321;3.4363,-.27,1.6351;3.0832,-1.8975,1.036;3.8232,-.7818,-1.0338;2.977,1.5419,-1.6115;3.6239,1.6948,.0346; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 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 -0.0293163834 7 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0133,.0849,-.3026;-1.5719,1.2842,.5083;-3.1055,1.1522,.4588;-3.2305,.1381,-.6441;-3.0618,-1.308,-.2855;-1.5848,-1.2885,.1512;-1.0551,.2277,-1.3933;-1.1511,1.2466,1.5268;-1.2299,2.2217,.0456;-3.6205,2.0961,.2304;-3.5224,.7648,1.4049;-3.5419,.4433,-1.6444;-3.7578,-1.6306,.5101;-3.2237,-1.9607,-1.1556;-.992,-2.1081,-.2824;-1.4771,-1.3545,1.2455;.7406,.0576,-.029;1.2692,-.6493,1.2641;1.5677,-.7162,-1.0929;1.4598,1.3813,-.0281;2.7908,-.8396,.9484;1.0951,-.0525,2.1724;.776,-1.6233,1.407;2.9463,-.359,-.5195;1.4122,-.3317,-2.1133;1.3557,-1.7973,-1.0856;2.8572,1.1825,-.568;1.2368,2.1426,.7258;3.4362,-.2697,1.6346;3.0823,-1.8971,1.036;3.8207,-.7816,-1.0349;2.9743,1.5414,-1.6095;3.6251,1.6935,.0352; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 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 -0.0293146131 8 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9834,.0832,-.2921;-1.569,1.2813,.507;-3.1042,1.1497,.455;-3.2505,.1379,-.6439;-3.0599,-1.3038,-.2879;-1.5815,-1.2855,.151;-1.0619,.2275,-1.3812;-1.1578,1.2516,1.5299;-1.2298,2.2208,.0458;-3.615,2.097,.2306;-3.5183,.7646,1.4034;-3.5454,.4446,-1.6487;-3.7498,-1.6307,.5116;-3.2221,-1.9594,-1.1556;-.9951,-2.1104,-.2819;-1.4801,-1.3587,1.2456;.7296,.0562,-.0319;1.2688,-.6488,1.2627;1.5655,-.7165,-1.0932;1.4581,1.3822,-.0293;2.7902,-.8391,.9479;1.0944,-.0519,2.1709;.7773,-1.6232,1.4077;2.9444,-.3588,-.5191;1.4119,-.3327,-2.1142;1.356,-1.7981,-1.0869;2.8565,1.1816,-.5656;1.2321,2.1483,.7188;3.4358,-.2693,1.634;3.0812,-1.8966,1.036;3.8178,-.7815,-1.0362;2.9719,1.5408,-1.6072;3.6259,1.692,.0364; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 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 -0.0293179756 9 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9544,.0814,-.2813;-1.5653,1.2781,.5059;-3.1025,1.147,.4508;-3.2713,.1377,-.6437;-3.0575,-1.2991,-.2905;-1.5774,-1.2824,.151;-1.0631,.2272,-1.3681;-1.1648,1.2576,1.5335;-1.2293,2.2193,.0457;-3.6084,2.098,.2309;-3.5138,.7644,1.4017;-3.5493,.4459,-1.6529;-3.7408,-1.6311,.5129;-3.2197,-1.9578,-1.1559;-.9981,-2.1127,-.2813;-1.4831,-1.3634,1.2459;.7199,.055,-.0345;1.2682,-.6481,1.2611;1.563,-.7168,-1.0936;1.4559,1.3829,-.0307;2.7893,-.8384,.9474;1.0934,-.051,2.1691;.7783,-1.6232,1.4084;2.9421,-.3587,-.5186;1.4114,-.3337,-2.1151;1.3561,-1.799,-1.0882;2.8554,1.1807,-.563;1.2266,2.1541,.7111;3.435,-.2687,1.6333;3.0797,-1.896,1.0361;3.8143,-.7814,-1.0375;2.9698,1.5404,-1.6046;3.6259,1.6902,.0383; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 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 -0.0293274584 10 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9269,.0796,-.2702;-1.5607,1.2745,.505;-3.1002,1.1441,.4462;-3.2933,.1376,-.6435;-3.0544,-1.2939,-.2933;-1.5724,-1.279,.1512;-1.059,.2268,-1.3546;-1.1721,1.2644,1.5375;-1.2281,2.2172,.0451;-3.6005,2.0994,.2314;-3.5087,.7643,1.3996;-3.5535,.4472,-1.6571;-3.7306,-1.6319,.5138;-3.2162,-1.9557,-1.1565;-1.0009,-2.1151,-.2807;-1.486,-1.3685,1.2462;.712,.054,-.0367;1.2672,-.6474,1.2595;1.5601,-.7172,-1.0941;1.4531,1.3835,-.0324;2.788,-.8377,.9467;1.092,-.0498,2.167;.7791,-1.623,1.4091;2.9393,-.3587,-.5182;1.4103,-.3348,-2.1162;1.3555,-1.7999,-1.0895;2.854,1.1796,-.5602;1.2198,2.1602,.7023;3.434,-.268,1.6324;3.0779,-1.8954,1.0361;3.8104,-.7813,-1.0389;2.9681,1.5401,-1.6016;3.6252,1.6881,.041; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 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 -0.0293438045 11 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9015,.0776,-.2591;-1.5553,1.2706,.5043;-3.0973,1.1411,.4412;-3.3166,.1374,-.6432;-3.0504,-1.2883,-.2965;-1.5665,-1.2755,.1517;-1.0501,.2264,-1.3412;-1.1793,1.2717,1.5417;-1.2259,2.2142,.044;-3.591,2.1011,.2319;-3.5031,.7643,1.3971;-3.5584,.4484,-1.6613;-3.7191,-1.6334,.5142;-3.2113,-1.9531,-1.1575;-1.003,-2.1172,-.2802;-1.4884,-1.3737,1.2467;.7066,.0529,-.0382;1.2661,-.6466,1.2578;1.5568,-.7177,-1.0947;1.4496,1.384,-.0345;2.7863,-.837,.946;1.0902,-.0483,2.1647;.7793,-1.6226,1.4095;2.9359,-.3588,-.5179;1.4084,-.3359,-2.1173;1.3542,-1.8008,-1.0908;2.852,1.1785,-.5571;1.2113,2.1668,.6921;3.4326,-.2669,1.6312;3.0758,-1.8947,1.0362;3.8061,-.7812,-1.0403;2.967,1.5402,-1.5981;3.6235,1.6856,.045; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 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 -0.0293670785 12 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8791,.0756,-.2479;-1.5489,1.2662,.5038;-3.0937,1.138,.4357;-3.3413,.1373,-.6427;-3.0455,-1.2823,-.3;-1.5596,-1.2717,.1523;-1.0377,.2262,-1.3286;-1.1861,1.2789,1.546;-1.2223,2.2102,.0423;-3.5797,2.1032,.2324;-3.4966,.7645,1.3942;-3.5645,.4496,-1.665;-3.7062,-1.6357,.5137;-3.2044,-1.9497,-1.1594;-1.0041,-2.1186,-.2798;-1.49,-1.3787,1.2472;.7042,.0518,-.0386;1.2649,-.6457,1.2562;1.553,-.7184,-1.0955;1.4455,1.3844,-.037;2.7842,-.8364,.9453;1.0881,-.0464,2.1622;.7789,-1.6218,1.4096;2.9319,-.359,-.5178;1.4054,-.3367,-2.1183;1.3519,-1.8017,-1.0919;2.8493,1.1775,-.5537;1.2006,2.1741,.6798;3.4308,-.2657,1.6296;3.0733,-1.894,1.0364;3.8013,-.7808,-1.0417;2.9664,1.5409,-1.5938;3.6208,1.6824,.0503; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 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 -0.0293960573 13 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8603,.0736,-.2373;-1.5417,1.2614,.5034;-3.0892,1.1352,.4299;-3.3669,.1372,-.6418;-3.0393,-1.276,-.3041;-1.552,-1.2676,.1531;-1.0241,.226,-1.3175;-1.1919,1.2852,1.5499;-1.217,2.2051,.04;-3.5668,2.1059,.2329;-3.4893,.7655,1.3912;-3.5727,.4504,-1.6678;-3.6923,-1.6395,.5117;-3.1949,-1.9454,-1.1625;-1.0034,-2.1188,-.2797;-1.4905,-1.3829,1.2477;.7048,.0507,-.0378;1.2639,-.6447,1.255;1.549,-.7192,-1.0963;1.4409,1.3848,-.0402;2.7816,-.8359,.9446;1.0857,-.0442,2.1599;.7776,-1.6205,1.4093;2.9273,-.3595,-.518;1.4009,-.337,-2.1189;1.3482,-1.8025,-1.0929;2.846,1.1764,-.55;1.1873,2.1824,.6648;3.4289,-.2643,1.6275;3.0707,-1.8934,1.0369;3.7964,-.7803,-1.0429;2.9669,1.5425,-1.5887;3.6167,1.6785,.0575; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 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 -0.0294284199 14 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8448,.0717,-.2277;-1.5341,1.2564,.503;-3.0839,1.1331,.424;-3.393,.137,-.6402;-3.0321,-1.2699,-.3087;-1.5438,-1.2634,.154;-1.0101,.2255,-1.3081;-1.1958,1.2892,1.5528;-1.2098,2.1993,.0378;-3.5531,2.1091,.233;-3.4814,.7677,1.3883;-3.5844,.4509,-1.6689;-3.6781,-1.6454,.5072;-3.1826,-1.9399,-1.1676;-1.0008,-2.1175,-.2798;-1.4895,-1.3856,1.2482;.7075,.0495,-.0357;1.2633,-.6438,1.2546;1.5447,-.7202,-1.0971;1.4357,1.3853,-.0441;2.7789,-.8358,.944;1.0839,-.0421,2.1583;.7757,-1.6188,1.4088;2.9223,-.3602,-.5185;1.3947,-.3367,-2.1188;1.3434,-1.8034,-1.0935;2.8422,1.1756,-.5459;1.172,2.1916,.6468;3.4271,-.2631,1.6249;3.068,-1.8931,1.0375;3.7917,-.7794,-1.0441;2.9687,1.5455,-1.5827;3.6113,1.674,.0666; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 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 -0.0294608234 15 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8325,.0698,-.2199;-1.5262,1.2512,.5023;-3.0782,1.1319,.4185;-3.4183,.1367,-.6372;-3.0236,-1.2642,-.3142;-1.5354,-1.259,.1548;-.9939,.2246,-1.3007;-1.1978,1.2905,1.5549;-1.2009,2.1933,.0362;-3.5385,2.1129,.2321;-3.4731,.7722,1.3861;-3.6025,.4507,-1.667;-3.664,-1.6551,.4992;-3.1665,-1.9324,-1.1759;-.9961,-2.1151,-.2797;-1.4875,-1.3866,1.2488;.7107,.0482,-.0326;1.2633,-.6429,1.2553;1.5402,-.7214,-1.0974;1.43,1.3859,-.0492;2.7763,-.8362,.9434;1.0834,-.04,2.1581;.7734,-1.6167,1.4092;2.9171,-.3612,-.5194;1.3869,-.3358,-2.1178;1.3377,-1.8043,-1.0939;2.8379,1.1749,-.5415;1.1542,2.2027,.6244;3.4259,-.2625,1.6219;3.0655,-1.8934,1.0381;3.7872,-.7783,-1.0453;2.9724,1.5501,-1.5754;3.6045,1.6688,.0782; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 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 -0.0294769320 16 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8232,.0683,-.2145;-1.5185,1.2464,.5009;-3.0721,1.1322,.4137;-3.4407,.1361,-.6318;-3.0139,-1.2597,-.3213;-1.5272,-1.2547,.1552;-.9956,.2249,-1.2998;-1.1995,1.2883,1.5562;-1.191,2.1882,.0362;-3.5232,2.1177,.2292;-3.4634,.7804,1.3858;-3.6299,.45,-1.6609;-3.6484,-1.6704,.4871;-3.1466,-1.9217,-1.1895;-.9904,-2.1131,-.2781;-1.4867,-1.3853,1.2491;.7135,.0472,-.0287;1.264,-.642,1.2578;1.5354,-.7228,-1.0968;1.4237,1.3864,-.0555;2.7744,-.8376,.9428;1.0852,-.0377,2.1596;.7722,-1.6146,1.4122;2.912,-.3623,-.5203;1.3779,-.3351,-2.1157;1.3321,-1.8056,-1.0937;2.8337,1.1743,-.5364;1.133,2.2189,.5935;3.4265,-.2636,1.6186;3.063,-1.8948,1.0381;3.7822,-.7771,-1.0475;2.9775,1.5561,-1.5666;3.5971,1.6623,.0924; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 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 -0.0295166837 17 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8163,.0676,-.2139;-1.5149,1.2441,.5001;-3.0689,1.134,.4121;-3.4529,.1352,-.6259;-3.0074,-1.2582,-.3273;-1.5239,-1.2521,.1565;-.916,.2164,-1.2843;-1.1886,1.283,1.5522;-1.1834,2.184,.0344;-3.5149,2.1209,.2243;-3.4624,.7931,1.3877;-3.6756,.4461,-1.6444;-3.6483,-1.6929,.4633;-3.1225,-1.9077,-1.2084;-.9808,-2.1076,-.2738;-1.4806,-1.3782,1.2504;.7119,.046,-.0263;1.2651,-.6406,1.2602;1.5314,-.7238,-1.0958;1.4189,1.3871,-.0618;2.7732,-.8392,.9418;1.0896,-.0349,2.1624;.7688,-1.6111,1.4172;2.9083,-.3631,-.5214;1.3682,-.3339,-2.1131;1.3239,-1.8058,-1.0909;2.8306,1.1741,-.533;1.1201,2.2221,.5725;3.4277,-.266,1.6157;3.0605,-1.8971,1.0363;3.78,-.7762,-1.0478;2.9918,1.5639,-1.5586;3.5843,1.6583,.11; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 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 -0.0294753445 18 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8137,.0668,-.2125;-1.5102,1.2422,.4974;-3.0652,1.136,.4112;-3.4613,.1343,-.6187;-3.0002,-1.2576,-.3351;-1.5195,-1.2496,.1562;-.976,.222,-1.3058;-1.1914,1.2816,1.5531;-1.1798,2.1839,.0351;-3.5039,2.1252,.2178;-3.455,.8048,1.3916;-3.7198,.4442,-1.6327;-3.6371,-1.7169,.4464;-3.1017,-1.8922,-1.229;-.9793,-2.1114,-.2664;-1.4874,-1.3727,1.2515;.7166,.0461,-.0221;1.2656,-.6395,1.2637;1.5283,-.725,-1.0942;1.4147,1.3863,-.0667;2.7728,-.8412,.9411;1.0946,-.0304,2.1638;.7696,-1.6087,1.4245;2.9056,-.3637,-.5218;1.3614,-.335,-2.1106;1.3217,-1.8073,-1.0898;2.8289,1.1737,-.5294;1.1002,2.2435,.5391;3.4311,-.2706,1.6135;3.0573,-1.8999,1.0336;3.7754,-.7759,-1.0513;2.9981,1.5704,-1.5499;3.5793,1.6509,.1241; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 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 -0.0294444342 19 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8151,.0671,-.213;-1.5066,1.2414,.4965;-3.0607,1.1394,.4115;-3.4716,.1329,-.609;-2.9902,-1.2584,-.348;-1.5168,-1.2474,.1567;-.9675,.221,-1.2976;-1.1922,1.2793,1.5541;-1.1751,2.1836,.0363;-3.4989,2.1274,.2139;-3.4459,.8161,1.3967;-3.7829,.4407,-1.6124;-3.6233,-1.739,.4235;-3.0852,-1.8776,-1.2528;-.9744,-2.1121,-.2567;-1.4984,-1.3664,1.2537;.7133,.0454,-.0213;1.2691,-.6363,1.2677;1.5264,-.7268,-1.0915;1.4107,1.3876,-.075;2.7739,-.845,.9405;1.1018,-.023,2.1656;.7714,-1.6039,1.4342;2.9036,-.3646,-.5212;1.3599,-.3384,-2.1085;1.3234,-1.8098,-1.0865;2.828,1.1727,-.5234;1.0837,2.2591,.5009;3.4377,-.2799,1.6123;3.0534,-1.9053,1.0294;3.7725,-.7751,-1.0535;2.9999,1.5717,-1.5421;3.5793,1.6463,.1312; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 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 -0.0294384751 20 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8057,.0663,-.2142;-1.5047,1.2417,.4954;-3.0584,1.141,.413;-3.476,.1307,-.5993;-2.9838,-1.2587,-.3589;-1.517,-1.2457,.1585;-.9658,.2178,-1.3033;-1.1774,1.2768,1.5471;-1.1734,2.1831,.0334;-3.4973,2.1284,.209;-3.448,.8285,1.4007;-3.8632,.432,-1.5775;-3.6294,-1.7665,.3864;-3.0585,-1.8598,-1.2799;-.9684,-2.1114,-.2446;-1.4983,-1.3527,1.2548;.7142,.0469,-.0204;1.2675,-.6328,1.2708;1.5242,-.7283,-1.0897;1.407,1.3879,-.0809;2.7721,-.8482,.9401;1.1078,-.0147,2.1671;.7646,-1.5968,1.4433;2.902,-.3654,-.5207;1.3556,-.3409,-2.1066;1.319,-1.8106,-1.0804;2.8263,1.1727,-.5222;1.0833,2.2535,.4878;3.4391,-.2882,1.6129;3.0466,-1.9104,1.0251;3.7728,-.7754,-1.0509;3.015,1.5753,-1.538;3.5687,1.6454,.1438; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 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 -0.0293650341 21 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8158,.0668,-.2149;-1.503,1.2418,.4949;-3.0558,1.1425,.4139;-3.4802,.1293,-.5929;-2.9773,-1.2585,-.3689;-1.5166,-1.2445,.1592;-.9676,.2182,-1.2941;-1.1837,1.2839,1.5527;-1.1748,2.1834,.0313;-3.4948,2.129,.2085;-3.4396,.8335,1.4052;-3.945,.4221,-1.5457;-3.6175,-1.7831,.3672;-3.0459,-1.8448,-1.2979;-.9706,-2.1157,-.2364;-1.5135,-1.3521,1.2583;.7173,.0463,-.0203;1.2697,-.6305,1.2722;1.5257,-.7294,-1.0886;1.4092,1.3868,-.0841;2.7722,-.8507,.9403;1.1107,-.0073,2.1647;.7646,-1.5922,1.449;2.9025,-.366,-.5196;1.3572,-.3443,-2.1066;1.3217,-1.8121,-1.0789;2.8279,1.1718,-.5188;1.0545,2.2902,.444;3.4422,-.2951,1.6137;3.0418,-1.9141,1.0225;3.7718,-.7756,-1.0518;3.0126,1.5745,-1.5336;3.5721,1.6427,.146; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 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 -0.0293657292 22 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8051,.0669,-.2137;-1.5019,1.2431,.4941;-3.0542,1.1439,.4152;-3.4851,.1282,-.5862;-2.9718,-1.2595,-.3788;-1.5168,-1.2433,.1602;-.9739,.2186,-1.3001;-1.1788,1.2833,1.5482;-1.1718,2.1832,.029;-3.4938,2.13,.208;-3.4356,.8418,1.411;-4.0196,.4081,-1.5031;-3.6152,-1.8101,.3406;-3.0251,-1.8284,-1.322;-.9645,-2.1144,-.2252;-1.5233,-1.3437,1.2595;.7113,.0469,-.0215;1.2698,-.6269,1.2737;1.5251,-.7309,-1.0874;1.4045,1.3899,-.0902;2.7715,-.8529,.941;1.1148,-.0002,2.1646;.7628,-1.5868,1.4559;2.9023,-.3672,-.5179;1.3585,-.3472,-2.106;1.3228,-1.814,-1.0763;2.8284,1.1707,-.5174;1.0689,2.2668,.4433;3.4455,-.3028,1.6152;3.036,-1.9181,1.0207;3.7724,-.7767,-1.0497;3.0204,1.574,-1.5313;3.5705,1.6401,.1516; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 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 -0.0293326905 23 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8112,.0671,-.2151;-1.5011,1.2436,.4928;-3.0533,1.1446,.4177;-3.4883,.1259,-.5791;-2.9672,-1.2604,-.3894;-1.5184,-1.241,.1623;-.9679,.2154,-1.2978;-1.1704,1.2853,1.544;-1.1742,2.1838,.0252;-3.4934,2.1297,.2064;-3.4379,.8484,1.4141;-4.098,.3918,-1.4553;-3.6197,-1.8275,.3054;-3.0032,-1.8126,-1.3438;-.9627,-2.114,-.2147;-1.5267,-1.3325,1.2606;.7182,.0476,-.0208;1.2689,-.6234,1.2753;1.5258,-.7318,-1.0868;1.4087,1.3865,-.0919;2.7702,-.8547,.9411;1.1178,.0082,2.1634;.7577,-1.5802,1.4624;2.9027,-.3677,-.5174;1.3583,-.3491,-2.1057;1.3215,-1.8144,-1.0732;2.829,1.1706,-.5172;1.0545,2.2898,.4236;3.4454,-.3079,1.6164;3.0304,-1.9209,1.0188;3.7735,-.7779,-1.047;3.0288,1.5741,-1.5303;3.5667,1.6404,.1563; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 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 -0.0293220916 24 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.806,.0676,-.2144;-1.4998,1.2449,.4912;-3.0513,1.145,.4203;-3.4947,.1241,-.5699;-2.9594,-1.2602,-.4032;-1.5185,-1.2397,.1633;-.9686,.2154,-1.2988;-1.1738,1.2924,1.5461;-1.1751,2.1847,.0215;-3.4925,2.1285,.2061;-3.4303,.8556,1.422;-4.1589,.3766,-1.4029;-3.6105,-1.8526,.2755;-2.9831,-1.7921,-1.3693;-.9607,-2.1171,-.2012;-1.5462,-1.3274,1.2649;.7125,.0479,-.022;1.2703,-.6191,1.2767;1.5258,-.7337,-1.0854;1.4051,1.3902,-.0989;2.7694,-.8571,.9423;1.1211,.0165,2.1622;.7564,-1.5734,1.4686;2.9028,-.37,-.5154;1.3592,-.3523,-2.105;1.322,-1.8164,-1.0716;2.8311,1.1682,-.515;1.0556,2.2849,.4124;3.4482,-.3142,1.6174;3.0248,-1.9247,1.0184;3.7729,-.7803,-1.0461;3.0315,1.5714,-1.527;3.5684,1.6369,.1596; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 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 -0.0293139893 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= 294 294 294 294 294 MxSgAt= 33 MxSgA2= 33. 25 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8101,.0682,-.216;-1.4999,1.2455,.4893;-3.0501,1.1451,.4241;-3.5005,.1213,-.5622;-2.9528,-1.2605,-.4149;-1.5205,-1.2371,.1639;-.9685,.215,-1.2999;-1.1659,1.2907,1.5383;-1.1755,2.1841,.017;-3.4907,2.1292,.2072;-3.4277,.8627,1.4283;-4.2374,.3568,-1.3458;-3.6053,-1.8733,.2418;-2.9594,-1.7717,-1.3933;-.9593,-2.1142,-.1932;-1.5506,-1.3172,1.2626;.7193,.0494,-.0218;1.2686,-.6145,1.2789;1.5263,-.7353,-1.0842;1.4079,1.3885,-.1024;2.7679,-.8586,.9437;1.1236,.0257,2.1617;.752,-1.5664,1.4754;2.903,-.3715,-.5144;1.3592,-.355,-2.1042;1.3209,-1.8177,-1.0682;2.8319,1.1674,-.5153;1.0558,2.2885,.4045;3.4488,-.3188,1.6189;3.0187,-1.9272,1.0192;3.7733,-.783,-1.0438;3.0398,1.5713,-1.5261;3.5664,1.6342,.1644; 1 open 1 0 1 -506.591190775324 -506.636780809946 -0.045590034622 -506.686861569610 -0.050080759664 -506.693594221778 -0.006732652168 -506.694653290984 -0.001059069206 -506.695385325517 -0.000732034533 -506.695598350136 -0.000213024619 -506.695686340010 -0.000087989873 -506.695713592001 -0.000027251991 -506.695723624548 -0.000010032547 -506.695725448236 -0.000001823688 -506.695724908554 0.000000539681 -506.695725378027 -0.000000469473 -506.695725403843 -0.000000025816 -506.695725415824 -0.000000011981 -506.695725423874 -0.000000008051 -506.695725427748 -0.000000003874 -506.695725429274 -0.000000001526 -506.695725429601 -0.000000000327 -506.695725429675 -0.000000000075 -506.695725429707 -0.000000000032 -506.695725429712 -0.000000000005 -506.695725429717 -0.000000000005 -506.695725430 23 0.7448 5.003929703029e+02 -2.841855270715e+03 9.989315994637e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 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. 0.7448 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 9912 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=3209435351. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 96 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 2.85D-01 2.43D-01. AX will form 96 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 96 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 2.09D-02 2.94D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 96 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 8.24D-04 4.43D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 96 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 1.99D-05 7.29D-04. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 96 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 2.22D-07 5.03D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 96 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 2.30D-09 5.01D-06. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 96 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 2.03D-11 3.75D-07. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 45 vectors produced by pass 7 Test12= 2.28D-14 1.00D-09 XBig12= 1.35D-13 2.93D-08. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. 3 vectors produced by pass 8 Test12= 2.28D-14 1.00D-09 XBig12= 9.80D-16 2.63D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 720 with 102 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 193.898 8.020 144.879 5.793 0.362 138.688 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 C C C C C C H H H H H H H H H H C C C C C H H C H H C H H H H H H 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 13 13 13 13 13 1 1 13 1 1 13 1 1 1 1 1 1 0.00281 -0.09185 0.03157 -0.20728 0.03665 -0.06274 -0.02078 0.00087 0.00075 -0.00028 -0.00355 0.00554 -0.00465 -0.00041 0.00045 0.00088 -0.30150 0.06973 0.01041 0.20745 -0.03393 -0.00027 0.00158 -0.01524 -0.00076 -0.00044 -0.04973 -0.00845 0.00022 -0.00067 0.00008 0.01723 0.00599 1.57688 -51.62581 17.74523 -116.50852 20.59829 -35.26622 -46.44042 1.94951 1.67823 -0.62634 -7.94183 12.39094 -10.40177 -0.92468 0.99878 1.96775 -169.47006 39.19707 5.85181 116.60718 -19.06955 -0.60364 3.53004 -8.56538 -1.68968 -0.98965 -27.95540 -18.89536 0.48354 -1.50079 0.17978 38.51050 13.39244 0.56267 -18.42137 6.33194 -41.57314 7.34998 -12.58386 -16.57110 0.69563 0.59883 -0.22349 -2.83384 4.42140 -3.71161 -0.32995 0.35639 0.70214 -60.47113 13.98649 2.08807 41.60834 -6.80449 -0.21539 1.25960 -3.05634 -0.60292 -0.35313 -9.97518 -6.74233 0.17254 -0.53552 0.06415 13.74150 4.77875 0.52599 -17.22052 5.91917 -38.86306 6.87085 -11.76354 -15.49086 0.65029 0.55980 -0.20893 -2.64911 4.13317 -3.46966 -0.30844 0.33316 0.65637 -56.52913 13.07474 1.95195 38.89597 -6.36092 -0.20135 1.17749 -2.85710 -0.56362 -0.33011 -9.32492 -6.30281 0.16129 -0.50061 0.05997 12.84572 4.46724 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 0.197257 0.003326 0.006359 -0.538384 0.007647 -0.002735 -0.005550 0.002277 0.009145 0.004237 0.003674 -0.003667 0.003029 0.003205 -0.001127 0.000415 -0.496563 -0.024472 -0.000905 -0.148237 -0.029495 -0.005099 0.001100 -0.023960 -0.004421 -0.000975 -0.003224 -0.036236 -0.001436 -0.001261 -0.001018 0.004012 0.008948 -0.111431 -0.014826 -0.001427 0.280474 -0.006108 -0.006052 -0.003408 0.000660 -0.007934 -0.005207 0.002188 0.030013 -0.004326 -0.008298 -0.001295 0.002489 0.264005 0.015453 0.011360 -0.194688 0.019919 0.002587 0.002411 0.031890 0.006770 0.001232 0.001986 0.005692 0.001678 0.000099 0.002371 -0.006654 -0.003677 -0.085826 0.011500 -0.004933 0.257909 -0.001539 0.008787 0.008958 -0.002937 -0.001211 0.000969 -0.005862 -0.026346 0.001297 0.005092 0.002422 -0.002904 0.232558 0.009019 -0.010455 0.342926 0.009576 0.002512 -0.003511 -0.007930 -0.002349 -0.000257 0.001238 0.030543 -0.000242 0.001162 -0.001353 0.002642 -0.005271 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 -0.008014 -0.015559 0.004031 -0.062595 -0.001320 0.017223 0.005223 0.001489 -0.004770 0.001542 0.000989 0.004825 -0.001224 -0.000340 0.002578 0.001807 0.038224 -0.010970 -0.003451 -0.272060 0.005089 0.002004 0.005095 -0.006466 0.000396 0.003792 -0.013339 -0.031884 -0.004030 0.000303 -0.002473 -0.001334 0.000311 0.106847 -0.014224 0.002139 0.150510 0.004192 -0.014227 -0.001230 -0.005284 -0.003699 0.001235 0.001004 -0.016311 0.000852 0.000411 0.000039 -0.001512 -0.093270 0.005703 0.003323 0.456716 0.002184 -0.004109 -0.000105 -0.003384 0.003216 0.001119 0.013326 0.000074 0.000508 -0.000554 -0.001041 -0.009324 -0.000437 -0.004099 -0.024658 -0.003463 0.010821 0.003839 0.018060 -0.000258 -0.003589 0.000223 -0.005358 -0.003948 0.019396 0.004373 -0.001408 -0.000914 0.001877 -0.005818 -0.035922 0.000868 -0.431914 -0.002081 -0.003182 0.003627 -0.001442 0.004611 -0.002794 -0.006719 0.033167 -0.004246 -0.000139 0.000814 0.001471 0.000113 -0.3119 0.131 0.9411 0.0659 0.991 -0.1161 0.9478 -0.0258 0.3177 -0.1218 -0.1115 0.2333 -16.345 -14.96 31.305 -5.832 -5.338 11.17 -5.452 -4.99 10.442 1 C 13 0.4356 0.7573 0.4865 0.8662 -0.4997 0.0025 -0.245 -0.4204 0.8737 -0.0396 0.0123 0.0274 -5.316 1.645 3.671 -1.897 0.587 1.31 -1.773 0.549 1.224 2 C 13 -0.2711 0.5629 0.7808 -0.2611 0.7378 -0.6225 0.9265 0.3726 0.053 -0.0082 1.0E-4 0.0081 -1.097 0.009 1.087 -0.391 0.003 0.388 -0.366 0.003 0.363 3 C 13 0.981 0.0744 -0.1792 0.0609 0.7587 0.6486 0.1842 -0.6472 0.7397 -0.5706 0.2847 0.2859 -76.572 38.204 38.368 -27.323 13.632 13.691 -25.542 12.743 12.798 4 C 13 0.2009 0.8189 -0.5377 -0.3048 0.5739 0.7601 0.931 0.0112 0.3648 -0.009 -3.0E-4 0.0093 -1.201 -0.043 1.245 -0.429 -0.015 0.444 -0.401 -0.014 0.415 5 C 13 -0.5803 0.6631 -0.4728 0.7923 0.5941 -0.1393 -0.1885 0.4554 0.8701 -0.034 0.0127 0.0213 -4.563 1.702 2.861 -1.628 0.607 1.021 -1.522 0.568 0.954 6 C 13 0.7766 -0.6285 0.0422 0.6209 0.7751 0.1172 -0.1064 -0.0648 0.9922 -0.0098 7.0E-4 0.0091 -5.252 0.393 4.859 -1.874 0.14 1.734 -1.752 0.131 1.621 7 H 1 0.4326 0.3132 0.8454 -0.5525 0.8331 -0.0259 0.7124 0.4559 -0.5335 -0.007 -2.0E-4 0.0072 -3.719 -0.115 3.835 -1.327 -0.041 1.368 -1.241 -0.038 1.279 8 H 1 0.2681 0.9585 0.0968 0.2428 -0.1645 0.956 0.9323 -0.2328 -0.2768 -0.0092 -0.0022 0.0114 -4.933 -1.168 6.101 -1.76 -0.417 2.177 -1.646 -0.389 2.035 9 H 1 -0.1505 0.8542 0.4977 -0.4288 -0.51 0.7457 0.8908 -0.1012 0.443 -0.0086 0.0039 0.0047 -4.589 2.093 2.495 -1.637 0.747 0.89 -1.531 0.698 0.832 10 H 1 -0.1148 0.3807 0.9175 0.6943 -0.6298 0.3483 0.7105 0.677 -0.192 -0.0076 0.0033 0.0043 -4.069 1.75 2.319 -1.452 0.625 0.827 -1.357 0.584 0.773 11 H 1 0.4213 -0.268 0.8664 0.9069 0.1315 -0.4003 -0.0066 0.9544 0.2984 -0.0403 0.0042 0.036 -21.49 2.259 19.232 -7.668 0.806 6.862 -7.168 0.753 6.415 12 H 1 0.1472 0.8671 -0.4759 0.9396 -0.2729 -0.2066 0.309 0.4167 0.8549 -0.0069 0.0032 0.0037 -3.7 1.706 1.994 -1.32 0.609 0.711 -1.234 0.569 0.665 13 H 1 0.0254 0.9944 0.1026 0.9784 -0.0037 -0.2065 0.2049 -0.1056 0.9731 -0.0085 0.0031 0.0053 -4.509 1.665 2.845 -1.609 0.594 1.015 -1.504 0.555 0.949 14 H 1 -0.6821 0.723 0.1093 0.6973 0.598 0.3952 -0.2204 -0.3458 0.9121 -0.0039 0.0011 0.0028 -2.063 0.591 1.472 -0.736 0.211 0.525 -0.688 0.197 0.491 15 H 1 0.3984 -0.3388 0.8524 0.8145 -0.2967 -0.4986 0.4218 0.8929 0.1577 -0.0044 7.0E-4 0.0037 -2.325 0.364 1.96 -0.83 0.13 0.699 -0.775 0.122 0.654 16 H 1 0.9911 -0.048 0.1241 -0.097 0.3776 0.9209 0.0911 0.9247 -0.3696 -0.5101 0.24 0.2701 -68.45 32.205 36.244 -24.425 11.492 12.933 -22.832 10.743 12.09 17 C 13 0.8192 0.4713 0.3267 -0.5512 0.4901 0.6753 -0.1582 0.7333 -0.6613 -0.0285 -0.0217 0.0502 -3.826 -2.913 6.738 -1.365 -1.039 2.404 -1.276 -0.972 2.248 18 C 13 -0.3187 -0.0834 0.9442 0.9133 0.2394 0.3294 -0.2535 0.9673 -1.0E-4 -0.0117 -6.0E-4 0.0123 -1.564 -0.082 1.646 -0.558 -0.029 0.587 -0.522 -0.027 0.549 19 C 13 0.5479 0.8256 0.1348 0.6951 -0.3596 -0.6225 0.4655 -0.4348 0.7709 -0.4458 -0.4165 0.8623 -59.82 -55.893 115.713 -21.345 -19.944 41.289 -19.954 -18.644 38.598 20 C 13 0.9928 -0.1034 -0.06 0.076 0.1582 0.9845 0.0923 0.982 -0.1649 -0.0302 0.0094 0.0207 -4.047 1.263 2.784 -1.444 0.451 0.993 -1.35 0.421 0.929 21 C 13 0.923 -0.0677 0.3788 -0.1882 0.7791 0.598 -0.3356 -0.6232 0.7064 -0.0069 -3.0E-4 0.0073 -3.699 -0.181 3.88 -1.32 -0.065 1.384 -1.234 -0.06 1.294 22 H 1 0.3889 -0.5429 0.7443 0.7009 -0.35 -0.6215 0.5979 0.7634 0.2444 -0.0062 -0.0014 0.0076 -3.314 -0.721 4.035 -1.183 -0.257 1.44 -1.105 -0.24 1.346 23 H 1 0.9735 0.1148 0.1979 -0.1996 0.0031 0.9799 -0.1119 0.9934 -0.026 -0.0254 -0.0072 0.0327 -3.41 -0.972 4.382 -1.217 -0.347 1.564 -1.137 -0.324 1.462 24 C 13 0.7243 0.1969 -0.6608 0.678 -0.3773 0.6308 0.1251 0.9049 0.4068 -0.0072 -0.0016 0.0089 -3.867 -0.88 4.747 -1.38 -0.314 1.694 -1.29 -0.294 1.584 25 H 1 0.6514 -0.5892 -0.4781 0.593 0.0023 0.8052 0.4734 0.808 -0.3509 -0.0052 6.0E-4 0.0047 -2.788 0.298 2.49 -0.995 0.106 0.889 -0.93 0.099 0.831 26 H 1 0.8038 0.4078 -0.433 0.021 0.7081 0.7058 0.5945 -0.5764 0.5606 -0.0172 -0.0051 0.0223 -2.304 -0.685 2.989 -0.822 -0.245 1.067 -0.769 -0.229 0.997 27 C 13 0.8246 0.5286 -0.2017 0.5257 -0.5841 0.6184 -0.2091 0.6159 0.7596 -0.0567 -7.0E-4 0.0574 -30.249 -0.386 30.635 -10.794 -0.138 10.931 -10.09 -0.129 10.219 28 H 1 0.6043 0.6389 0.476 -0.6822 0.1064 0.7234 -0.4115 0.7619 -0.5002 -0.0053 -0.0013 0.0066 -2.826 -0.718 3.544 -1.008 -0.256 1.265 -0.943 -0.239 1.182 29 H 1 0.965 -0.1733 0.197 0.1338 0.9709 0.1988 -0.2257 -0.1655 0.96 -0.0014 1.0E-4 0.0013 -0.762 0.06 0.702 -0.272 0.021 0.251 -0.254 0.02 0.234 30 H 1 0.8205 0.3313 0.4658 -0.3234 -0.403 0.8562 -0.4714 0.8531 0.2235 -0.0026 -0.0013 0.004 -1.391 -0.717 2.108 -0.496 -0.256 0.752 -0.464 -0.239 0.703 31 H 1 -0.0578 0.9766 -0.2073 0.6829 0.1901 0.7053 0.7282 -0.1008 -0.6779 -0.0069 -0.006 0.0129 -3.675 -3.196 6.87 -1.311 -1.14 2.452 -1.226 -1.066 2.292 32 H 1 4.45254441e-02 -1.37159057e-01 3.46320352e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 1 1 6 1 1 6 1 1 1 1 1 1 -0.000000338 0.000000608 0.000000636 0.000001010 0.000000397 0.000000636 0.000000524 0.000000691 0.000001635 0.000000316 0.000000679 0.000001954 -0.000000468 0.000001831 0.000000668 -0.000000771 0.000000605 0.000000383 -0.000000434 0.000000552 0.000000319 0.000000979 0.000000116 0.000000744 0.000000767 0.000000506 0.000000871 0.000000667 0.000001636 0.000001689 0.000000859 0.000001047 0.000001397 -0.000000715 0.000001709 0.000001057 -0.000000548 0.000001141 0.000001470 -0.000001147 0.000001296 0.000000880 -0.000000707 0.000000325 0.000000021 -0.000000002 0.000000281 0.000000239 -0.000000044 -0.000000484 0.000000018 -0.000000048 -0.000001362 -0.000001021 -0.000000826 -0.000000229 -0.000000760 0.000000554 -0.000000365 -0.000000202 -0.000000131 -0.000000995 -0.000001192 0.000000813 -0.000000520 -0.000000136 0.000000158 -0.000000131 -0.000000617 0.000000558 -0.000001413 -0.000001748 -0.000000884 -0.000000125 -0.000000644 -0.000001128 -0.000000407 -0.000000814 0.000000096 -0.000000537 -0.000000962 0.000001128 -0.000000772 -0.000000274 0.000000628 -0.000001468 -0.000001373 -0.000000281 -0.000001425 -0.000001568 -0.000001166 -0.000000950 -0.000001335 -0.000000052 -0.000000873 -0.000000865 0.000000631 -0.000001365 -0.000001107 0.000001954 0.000000901 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 0 1 -506.586139215118 -506.633326859141 -0.047187644023 -506.687442636959 -0.054115777818 -506.694759846517 -0.007317209558 -506.696261545587 -0.001501699070 -506.697279194622 -0.001017649034 -506.697590367405 -0.000311172783 -506.697734851013 -0.000144483608 -506.697796740826 -0.000061889814 -506.697825582031 -0.000028841205 -506.697829529992 -0.000003947961 -506.697830512286 -0.000000982294 -506.697831625413 -0.000001113127 -506.697832135863 -0.000000510450 -506.697832164181 -0.000000028318 -506.697832173868 -0.000000009687 -506.697832181081 -0.000000007212 -506.697832183894 -0.000000002814 -506.697832185259 -0.000000001365 -506.697832185397 -0.000000000137 -506.697832185411 -0.000000000014 -506.697832185412 -0.000000000001 -506.697832185 22 0.5948 5.004202937773e+02 -2.842243114190e+03 9.990967335967e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 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. 0.5948 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.584307400875 -506.633127778628 -0.048820377754 -506.691656172490 -0.058528393861 -506.699180910438 -0.007524737949 -506.701115665464 -0.001934755026 -506.702180507448 -0.001064841984 -506.702564896626 -0.000384389177 -506.702791274720 -0.000226378095 -506.702900539898 -0.000109265178 -506.702945558944 -0.000045019046 -506.702951072677 -0.000005513733 -506.702953021741 -0.000001949064 -506.702934587343 0.000018434398 -506.702935200996 -0.000000613653 -506.702935248535 -0.000000047538 -506.702935272910 -0.000000024375 -506.702935288174 -0.000000015264 -506.702935293447 -0.000000005273 -506.702935295320 -0.000000001874 -506.702935295544 -0.000000000224 -506.702935295628 -0.000000000084 -506.702935295677 -0.000000000049 -506.702935295707 -0.000000000030 -506.702935295730 -0.000000000023 -506.702935295735 -0.000000000005 -506.702935295726 0.000000000008 -506.702935296 26 0.4685 5.004550062459e+02 -2.842703191502e+03 9.992978223810e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 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. 0.4685 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.585168875904 -506.635355147601 -0.050186271697 -506.697503014194 -0.062147866593 -506.705014352096 -0.007511337901 -506.707304109133 -0.002289757037 -506.708304428214 -0.001000319081 -506.708774179261 -0.000469751048 -506.709123596136 -0.000349416875 -506.709266412298 -0.000142816162 -506.709322118018 -0.000055705720 -506.709331454358 -0.000009336339 -506.709334480598 -0.000003026240 -506.709329380248 0.000005100350 -506.709329973144 -0.000000592896 -506.709330013960 -0.000000040816 -506.709330028342 -0.000000014381 -506.709330041673 -0.000000013332 -506.709330048940 -0.000000007267 -506.709330053139 -0.000000004199 -506.709330055751 -0.000000002612 -506.709330057541 -0.000000001790 -506.709330059025 -0.000000001484 -506.709330059336 -0.000000000311 -506.709330059347 -0.000000000011 -506.709330059352 -0.000000000005 -506.709330059 25 0.3687 5.004970681637e+02 -2.843196790490e+03 9.995140936660e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 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. 0.3687 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.587387049081 -506.638620563915 -0.051233514834 -506.703325976649 -0.064705412734 -506.710841291735 -0.007515315086 -506.713394882765 -0.002553591029 -506.714423767138 -0.001028884373 -506.715016825417 -0.000593058279 -506.715527953123 -0.000511127706 -506.715696922115 -0.000168968992 -506.715765443308 -0.000068521193 -506.715780771538 -0.000015328230 -506.715783857024 -0.000003085486 -506.715802137534 -0.000018280509 -506.715802674367 -0.000000536834 -506.715802703810 -0.000000029443 -506.715802713360 -0.000000009550 -506.715802722414 -0.000000009054 -506.715802729046 -0.000000006632 -506.715802733656 -0.000000004610 -506.715802737579 -0.000000003922 -506.715802741210 -0.000000003631 -506.715802742918 -0.000000001708 -506.715802743177 -0.000000000259 -506.715802743184 -0.000000000006 -506.715802743 24 0.2856 5.005408700706e+02 -2.843637412073e+03 9.997034654528e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 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. 0.2856 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.589505666822 -506.641596256930 -0.052090590108 -506.708130389146 -0.066534132216 -506.715830019130 -0.007699629984 -506.718630703485 -0.002800684355 -506.719818783366 -0.001188079881 -506.720588342171 -0.000769558806 -506.721264420690 -0.000676078519 -506.721467251654 -0.000202830964 -506.721558556718 -0.000091305063 -506.721582752050 -0.000024195333 -506.721587105680 -0.000004353630 -506.721587261165 -0.000000155485 -506.721602930644 -0.000015669478 -506.721603433682 -0.000000503039 -506.721603457618 -0.000000023936 -506.721603467240 -0.000000009622 -506.721603477470 -0.000000010230 -506.721603488115 -0.000000010645 -506.721603507940 -0.000000019826 -506.721603532087 -0.000000024147 -506.721603544161 -0.000000012074 -506.721603546238 -0.000000002077 -506.721603546417 -0.000000000179 -506.721603546433 -0.000000000016 -506.721603546 25 0.2027 5.005835371156e+02 -2.843948170211e+03 9.998281833442e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 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. 0.2027 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.590080504224 -506.643076296068 -0.052995791844 -506.711386617027 -0.068310320959 -506.719481013162 -0.008094396135 -506.722561771892 -0.003080758730 -506.723977282643 -0.001415510751 -506.724962040953 -0.000984758310 -506.725842959623 -0.000880918670 -506.726100239709 -0.000257280086 -506.726220307271 -0.000120067562 -506.726266172773 -0.000045865502 -506.726278399824 -0.000012227051 -506.726281627380 -0.000003227555 -506.726281983419 -0.000000356040 -506.726297867198 -0.000015883779 -506.726298353234 -0.000000486036 -506.726298370580 -0.000000017346 -506.726298377127 -0.000000006548 -506.726298383061 -0.000000005934 -506.726298390161 -0.000000007100 -506.726298402693 -0.000000012532 -506.726298442559 -0.000000039866 -506.726298475030 -0.000000032471 -506.726298478086 -0.000000003056 -506.726298478286 -0.000000000200 -506.726298478295 -0.000000000009 -506.726298478 26 0.1074 5.006229701847e+02 -2.844024386473e+03 9.998362829024e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 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. 0.1074 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.587987431866 -506.642205778414 -0.054218346549 -506.712864700260 -0.070658921845 -506.721519728737 -0.008655028477 -506.724956115310 -0.003436386574 -506.726654669599 -0.001698554288 -506.727906687486 -0.001252017887 -506.728996224917 -0.001089537431 -506.729329117710 -0.000332892793 -506.729516824312 -0.000187706602 -506.729607857698 -0.000091033386 -506.729644486735 -0.000036629037 -506.729663302926 -0.000018816191 -506.729669663745 -0.000006360819 -506.729672438582 -0.000002774837 -506.729673200126 -0.000000761544 -506.729673353767 -0.000000153641 -506.729673088206 0.000000265561 -506.729673193684 -0.000000105478 -506.729722277259 -0.000049083575 -506.729722801422 -0.000000524163 -506.729722822157 -0.000000020735 -506.729722834903 -0.000000012745 -506.729722845134 -0.000000010231 -506.729722856794 -0.000000011660 -506.729722870148 -0.000000013354 -506.729722907347 -0.000000037199 -506.729723068333 -0.000000160986 -506.729723503437 -0.000000435104 -506.729723996416 -0.000000492979 -506.729724087471 -0.000000091055 -506.729724316339 -0.000000228867 -506.729724376741 -0.000000060402 -506.729724415238 -0.000000038497 -506.729724438778 -0.000000023540 -506.729724447707 -0.000000008929 -506.729724450066 -0.000000002359 -506.729724450014 0.000000000052 -506.729724450069 -0.000000000055 -506.729724450200 -0.000000000131 -506.729724450210 -0.000000000010 -506.729724450206 0.000000000004 -506.729724450205 0.000000000002 -506.729724450217 -0.000000000012 -506.729724450213 0.000000000004 -506.729724450203 0.000000000010 -506.729724450 46 -0.0000 5.006540084618e+02 -2.843645288828e+03 9.996199226654e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 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 -506.583731225915 -506.639484547966 -0.055753322051 -506.713068514426 -0.073583966460 -506.722330158888 -0.009261644461 -506.726153266176 -0.003823107289 -506.728142111726 -0.001988845550 -506.729669500654 -0.001527388927 -506.730983261538 -0.001313760884 -506.731410532540 -0.000427271002 -506.731663671261 -0.000253138721 -506.731809590471 -0.000145919210 -506.731874916646 -0.000065326176 -506.731912411565 -0.000037494919 -506.731916562839 -0.000004151274 -506.731917425460 -0.000000862621 -506.731917675845 -0.000000250384 -506.731956307795 -0.000038631950 -506.731956845675 -0.000000537880 -506.731956856972 -0.000000011298 -506.731956858445 -0.000000001472 -506.731956859146 -0.000000000701 -506.731956859487 -0.000000000342 -506.731956859773 -0.000000000286 -506.731956860256 -0.000000000483 -506.731956861701 -0.000000001445 -506.731956864538 -0.000000002837 -506.731956866487 -0.000000001950 -506.731956866699 -0.000000000212 -506.731956866693 0.000000000006 -506.731956867 29 0.0000 5.006802345200e+02 -2.842481693325e+03 9.990164398051e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 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 -506.586044148218 -506.641664743394 -0.055620595177 -506.714825605737 -0.073160862343 -506.724111258130 -0.009285652392 -506.727875227692 -0.003763969562 -506.729839963115 -0.001964735422 -506.731320792351 -0.001480829236 -506.732580001984 -0.001259209633 -506.732998452084 -0.000418450100 -506.733258186340 -0.000259734255 -506.733406169019 -0.000147982679 -506.733462283142 -0.000056114123 -506.733496135871 -0.000033852729 -506.733505470506 -0.000009334635 -506.733507280451 -0.000001809945 -506.733507552346 -0.000000271895 -506.733546929428 -0.000039377083 -506.733547444558 -0.000000515130 -506.733547455959 -0.000000011401 -506.733547458050 -0.000000002091 -506.733547459134 -0.000000001083 -506.733547459965 -0.000000000831 -506.733547460758 -0.000000000793 -506.733547463011 -0.000000002254 -506.733547470445 -0.000000007434 -506.733547480658 -0.000000010213 -506.733547483798 -0.000000003140 -506.733547484009 -0.000000000211 -506.733547484021 -0.000000000012 -506.733547484012 0.000000000009 -506.733547484 30 -0.0000 5.006452238569e+02 -2.839985278232e+03 9.977844894463e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 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 -506.582312068724 -506.639078561395 -0.056766492671 -506.714688504983 -0.075609943588 -506.724349536267 -0.009661031284 -506.728473327325 -0.004123791058 -506.730659160742 -0.002185833418 -506.732378367832 -0.001719207090 -506.733829575009 -0.001451207177 -506.734323527759 -0.000493952751 -506.734624566144 -0.000301038385 -506.734757792368 -0.000133226224 -506.734815090173 -0.000057297805 -506.734827388838 -0.000012298665 -506.734829208602 -0.000001819765 -506.734867286290 -0.000038077688 -506.734867788660 -0.000000502370 -506.734867795142 -0.000000006482 -506.734867804027 -0.000000008885 -506.734867804665 -0.000000000639 -506.734867804729 -0.000000000064 -506.734867804735 -0.000000000006 -506.734867804755 -0.000000000020 -506.734867804766 -0.000000000011 -506.734867804779 -0.000000000013 -506.734867804809 -0.000000000030 -506.734867804860 -0.000000000051 -506.734867804866 -0.000000000006 -506.734867804870 -0.000000000003 -506.734867805 28 -0.0000 5.006581762535e+02 -2.838138068085e+03 9.968546027161e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 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 -506.586417360218 -506.642533089295 -0.056115729077 -506.716705546263 -0.074172456968 -506.726135685497 -0.009430139234 -506.730055265213 -0.003919579715 -506.732104734908 -0.002049469695 -506.733675603553 -0.001570868645 -506.734998758954 -0.001323155401 -506.735445582557 -0.000446823603 -506.735719171594 -0.000273589038 -506.735859357695 -0.000140186101 -506.735927371185 -0.000068013490 -506.735955280658 -0.000027909473 -506.735959489506 -0.000004208848 -506.735999936281 -0.000040446775 -506.736000470283 -0.000000534003 -506.736000469971 0.000000000312 -506.736000497956 -0.000000027984 -506.736000499126 -0.000000001171 -506.736000499561 -0.000000000435 -506.736000499901 -0.000000000340 -506.736000500385 -0.000000000484 -506.736000501212 -0.000000000827 -506.736000503196 -0.000000001984 -506.736000505312 -0.000000002117 -506.736000505576 -0.000000000264 -506.736000505574 0.000000000002 -506.736000505580 -0.000000000006 -506.736000506 28 -0.0000 5.006042165888e+02 -2.835446091482e+03 9.955359614361e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 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 -506.584243524830 -506.641056025051 -0.056812500221 -506.716750775380 -0.075694750329 -506.726475069547 -0.009724294168 -506.730677466196 -0.004202396648 -506.732886976361 -0.002209510165 -506.734629494059 -0.001742517698 -506.736066974667 -0.001437480608 -506.736545874932 -0.000478900265 -506.736838576330 -0.000292701398 -506.736993616240 -0.000155039910 -506.737038070346 -0.000044454106 -506.737048142748 -0.000010072402 -506.737048417819 -0.000000275071 -506.737089341484 -0.000040923666 -506.737089864937 -0.000000523453 -506.737089876904 -0.000000011967 -506.737089880593 -0.000000003688 -506.737089882448 -0.000000001855 -506.737089883577 -0.000000001129 -506.737089884977 -0.000000001400 -506.737089888640 -0.000000003662 -506.737089896076 -0.000000007437 -506.737089898943 -0.000000002867 -506.737089899152 -0.000000000208 -506.737089899158 -0.000000000006 -506.737089899 26 -0.0000 5.006377183106e+02 -2.833797739070e+03 9.946968685800e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 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 -506.585393989284 -506.642156603951 -0.056762614668 -506.717818563547 -0.075661959595 -506.727419004861 -0.009600441314 -506.731586137237 -0.004167132376 -506.733759348222 -0.002173210985 -506.735489607070 -0.001730258848 -506.736920814991 -0.001431207921 -506.737393898613 -0.000473083621 -506.737683999083 -0.000290100470 -506.737827605746 -0.000143606664 -506.737871791614 -0.000044185867 -506.737884272640 -0.000012481027 -506.737885184994 -0.000000912354 -506.737923267447 -0.000038082453 -506.737923762703 -0.000000495256 -506.737923771804 -0.000000009101 -506.737923776933 -0.000000005129 -506.737923778041 -0.000000001108 -506.737923778438 -0.000000000397 -506.737923778848 -0.000000000410 -506.737923779521 -0.000000000673 -506.737923781208 -0.000000001688 -506.737923783264 -0.000000002055 -506.737923783753 -0.000000000489 -506.737923783769 -0.000000000016 -506.737923783770 -0.000000000001 -506.737923784 27 -0.0000 5.005871530554e+02 -2.831379959210e+03 9.935120629622e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 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 -506.587368473979 -506.643848940460 -0.056480466482 -506.718950315030 -0.075101374570 -506.728520936399 -0.009570621369 -506.732669812596 -0.004148876197 -506.734822140113 -0.002152327517 -506.736532542587 -0.001710402474 -506.737909150809 -0.001376608222 -506.738362126881 -0.000452976072 -506.738646972076 -0.000284845195 -506.738791527508 -0.000144555433 -506.738842159177 -0.000050631669 -506.738857188714 -0.000015029537 -506.738858022307 -0.000000833593 -506.738897508459 -0.000039486152 -506.738897981403 -0.000000472944 -506.738897991478 -0.000000010075 -506.738897994672 -0.000000003194 -506.738897996221 -0.000000001548 -506.738897997226 -0.000000001005 -506.738897998556 -0.000000001330 -506.738898002840 -0.000000004284 -506.738898011609 -0.000000008769 -506.738898015211 -0.000000003602 -506.738898015435 -0.000000000224 -506.738898015437 -0.000000000002 -506.738898015 26 -0.0000 5.005949361926e+02 -2.829227625585e+03 9.924345457723e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 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 -506.587425827380 -506.644034083935 -0.056608256556 -506.719537404079 -0.075503320143 -506.729172934883 -0.009635530804 -506.733438609851 -0.004265674967 -506.735643547357 -0.002204937506 -506.737416820178 -0.001773272821 -506.738814911158 -0.001398090980 -506.739275723262 -0.000460812104 -506.739564862543 -0.000289139281 -506.739706849259 -0.000141986715 -506.739751657081 -0.000044807822 -506.739761592142 -0.000009935061 -506.739761714011 -0.000000121870 -506.739796262701 -0.000034548689 -506.739796735470 -0.000000472769 -506.739796745156 -0.000000009686 -506.739796748067 -0.000000002911 -506.739796749268 -0.000000001201 -506.739796750007 -0.000000000739 -506.739796750924 -0.000000000917 -506.739796753542 -0.000000002618 -506.739796759365 -0.000000005824 -506.739796762187 -0.000000002822 -506.739796762385 -0.000000000198 -506.739796762392 -0.000000000007 -506.739796762 26 -0.0000 5.005939457544e+02 -2.827075745450e+03 9.913604082757e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 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 -506.588590499387 -506.645089914586 -0.056499415199 -506.720417946882 -0.075328032297 -506.730008110996 -0.009590164114 -506.734277215599 -0.004269104603 -506.736474854161 -0.002197638561 -506.738241726059 -0.001766871899 -506.739618076895 -0.001376350836 -506.740073039350 -0.000454962454 -506.740360823567 -0.000287784218 -506.740494688090 -0.000133864523 -506.740544814728 -0.000050126638 -506.740556477901 -0.000011663173 -506.740557415703 -0.000000937802 -506.740592091751 -0.000034676048 -506.740592556998 -0.000000465247 -506.740592564286 -0.000000007288 -506.740592570122 -0.000000005836 -506.740592570898 -0.000000000777 -506.740592571126 -0.000000000228 -506.740592571316 -0.000000000190 -506.740592571616 -0.000000000300 -506.740592572305 -0.000000000689 -506.740592573506 -0.000000001201 -506.740592574066 -0.000000000559 -506.740592574115 -0.000000000049 -506.740592574119 -0.000000000005 -506.740592574 27 -0.0000 5.005763925484e+02 -2.824641690041e+03 9.901518146669e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 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 -506.589571793335 -506.645951736314 -0.056379942979 -506.721195331196 -0.075243594882 -506.730732422862 -0.009537091666 -506.735033589327 -0.004301166466 -506.737226515566 -0.002192926239 -506.738984823279 -0.001758307712 -506.740360424979 -0.001375601700 -506.740816955500 -0.000456530522 -506.741107162377 -0.000290206876 -506.741246641757 -0.000139479380 -506.741291654491 -0.000045012735 -506.741303489351 -0.000011834860 -506.741304056362 -0.000000567011 -506.741343363506 -0.000039307145 -506.741343849131 -0.000000485624 -506.741343858970 -0.000000009839 -506.741343866176 -0.000000007206 -506.741343867733 -0.000000001557 -506.741343868413 -0.000000000680 -506.741343869143 -0.000000000730 -506.741343870457 -0.000000001315 -506.741343874242 -0.000000003785 -506.741343876998 -0.000000002755 -506.741343877287 -0.000000000290 -506.741343877286 0.000000000001 -506.741343877 26 -0.0000 5.005721397080e+02 -2.822307295324e+03 9.889886157340e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 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 -506.590513010482 -506.646782127187 -0.056269116705 -506.721850677419 -0.075068550233 -506.731399414815 -0.009548737396 -506.735723389052 -0.004323974237 -506.737914585834 -0.002191196782 -506.739668190523 -0.001753604688 -506.741031679844 -0.001363489322 -506.741487880637 -0.000456200793 -506.741781066961 -0.000293186324 -506.741925462038 -0.000144395077 -506.741973396403 -0.000047934365 -506.741983152128 -0.000009755725 -506.741983366307 -0.000000214179 -506.742022848047 -0.000039481740 -506.742023296760 -0.000000448713 -506.742023307587 -0.000000010827 -506.742023310760 -0.000000003172 -506.742023312681 -0.000000001922 -506.742023313996 -0.000000001314 -506.742023315905 -0.000000001909 -506.742023322225 -0.000000006320 -506.742023332456 -0.000000010232 -506.742023334220 -0.000000001764 -506.742023334284 -0.000000000064 -506.742023334290 -0.000000000006 -506.742023334 26 -0.0000 5.005639506556e+02 -2.820020277485e+03 9.878492227901e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 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 -506.590761039859 -506.647099968570 -0.056338928712 -506.722480903353 -0.075380934783 -506.731940871552 -0.009459968199 -506.736306815495 -0.004365943943 -506.738504655073 -0.002197839578 -506.740270352580 -0.001765697506 -506.741647664221 -0.001377311641 -506.742113921355 -0.000466257135 -506.742409239423 -0.000295318068 -506.742555067402 -0.000145827979 -506.742595165127 -0.000040097725 -506.742605584148 -0.000010419021 -506.742605845753 -0.000000261605 -506.742648168743 -0.000042322990 -506.742648626393 -0.000000457650 -506.742648637344 -0.000000010951 -506.742648639250 -0.000000001905 -506.742648640110 -0.000000000860 -506.742648640658 -0.000000000548 -506.742648641184 -0.000000000526 -506.742648642591 -0.000000001407 -506.742648645856 -0.000000003264 -506.742648648113 -0.000000002257 -506.742648648335 -0.000000000223 -506.742648648342 -0.000000000006 -506.742648648 26 -0.0000 5.005538567319e+02 -2.817687147169e+03 9.866883631889e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 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 -506.593374254955 -506.649118620476 -0.055744365521 -506.723348514574 -0.074229894098 -506.732748465737 -0.009399951163 -506.737034567213 -0.004286101477 -506.739177032518 -0.002142465305 -506.740886463354 -0.001709430836 -506.742206744491 -0.001320281136 -506.742648418731 -0.000441674240 -506.742937107736 -0.000288689006 -506.743083803001 -0.000146695264 -506.743135205007 -0.000051402006 -506.743148687098 -0.000013482092 -506.743149573599 -0.000000886500 -506.743197431488 -0.000047857889 -506.743197852313 -0.000000420825 -506.743197862285 -0.000000009973 -506.743197864425 -0.000000002139 -506.743197865946 -0.000000001521 -506.743197867006 -0.000000001059 -506.743197868632 -0.000000001626 -506.743197874373 -0.000000005741 -506.743197883999 -0.000000009626 -506.743197886438 -0.000000002439 -506.743197886559 -0.000000000121 -506.743197886568 -0.000000000008 -506.743197887 26 -0.0000 5.005455408218e+02 -2.815421943128e+03 9.855621287485e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 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 -506.591501582790 -506.647836467872 -0.056334885081 -506.723390100832 -0.075553632960 -506.732844266524 -0.009454165692 -506.737290821020 -0.004446554496 -506.739513442365 -0.002222621345 -506.741314054512 -0.001800612147 -506.742702717484 -0.001388662972 -506.743164945654 -0.000462228170 -506.743462113346 -0.000297167692 -506.743601504691 -0.000139391344 -506.743643871431 -0.000042366740 -506.743652036725 -0.000008165294 -506.743652172029 -0.000000135304 -506.743703894525 -0.000051722497 -506.743704325810 -0.000000431285 -506.743704333892 -0.000000008082 -506.743704336780 -0.000000002888 -506.743704337672 -0.000000000891 -506.743704338062 -0.000000000390 -506.743704338500 -0.000000000438 -506.743704339488 -0.000000000989 -506.743704341860 -0.000000002372 -506.743704343227 -0.000000001367 -506.743704343341 -0.000000000114 -506.743704343345 -0.000000000005 -506.743704343 26 -0.0000 5.005421025213e+02 -2.813334366481e+03 9.845186230268e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 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 -506.594783065058 -506.650371110033 -0.055588044975 -506.724466702474 -0.074095592441 -506.733763081817 -0.009296379343 -506.738074095286 -0.004311013470 -506.740202826409 -0.002128731123 -506.741904442506 -0.001701616097 -506.743204338542 -0.001299896036 -506.743639118341 -0.000434779799 -506.743930268001 -0.000291149660 -506.744065896877 -0.000135628876 -506.744125452563 -0.000059555686 -506.744140440644 -0.000014988081 -506.744142420938 -0.000001980294 -506.744199011599 -0.000056590661 -506.744199418126 -0.000000406526 -506.744199424035 -0.000000005909 -506.744199429533 -0.000000005498 -506.744199430098 -0.000000000565 -506.744199430243 -0.000000000145 -506.744199430371 -0.000000000128 -506.744199430531 -0.000000000160 -506.744199430794 -0.000000000263 -506.744199431386 -0.000000000592 -506.744199431995 -0.000000000608 -506.744199432084 -0.000000000090 -506.744199432084 0.000000000001 -506.744199432 27 -0.0000 5.005299056580e+02 -2.811049106171e+03 9.833843460380e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 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 -506.593804429202 -506.649705764804 -0.055901335602 -506.724572158281 -0.074866393476 -506.733924038402 -0.009351880121 -506.738362634791 -0.004438596388 -506.740546673322 -0.002184038531 -506.742305875555 -0.001759202234 -506.743628959971 -0.001323084416 -506.744087096812 -0.000458136841 -506.744389090115 -0.000301993302 -506.744530025605 -0.000140935490 -506.744578814489 -0.000048788884 -506.744588198424 -0.000009383935 -506.744588341911 -0.000000143487 -506.744645167754 -0.000056825844 -506.744645574886 -0.000000407132 -506.744645583100 -0.000000008214 -506.744645586730 -0.000000003630 -506.744645587824 -0.000000001094 -506.744645588435 -0.000000000610 -506.744645589201 -0.000000000766 -506.744645591243 -0.000000002042 -506.744645595721 -0.000000004478 -506.744645597892 -0.000000002171 -506.744645598028 -0.000000000136 -506.744645598038 -0.000000000010 -506.744645598 26 -0.0000 5.005301700791e+02 -2.808920607582e+03 9.823197872865e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 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 -506.595627900648 -506.651142611752 -0.055514711104 -506.725310995162 -0.074168383410 -506.734559350694 -0.009248355533 -506.738932617104 -0.004373266410 -506.741064987400 -0.002132370296 -506.742768442853 -0.001703455453 -506.744054749772 -0.001286306919 -506.744490506421 -0.000435756649 -506.744783757825 -0.000293251403 -506.744929126244 -0.000145368420 -506.744982921779 -0.000053795535 -506.744995751155 -0.000012829376 -506.744996825807 -0.000001074652 -506.745054407171 -0.000057581363 -506.745054820314 -0.000000413143 -506.745054829031 -0.000000008717 -506.745054830964 -0.000000001934 -506.745054831915 -0.000000000951 -506.745054832479 -0.000000000564 -506.745054833227 -0.000000000748 -506.745054835403 -0.000000002176 -506.745054840693 -0.000000005290 -506.745054843568 -0.000000002876 -506.745054843879 -0.000000000311 -506.745054843878 0.000000000000 -506.745054844 26 0.0000 5.005191819482e+02 -2.806588392858e+03 9.811601816832e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 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 -506.595399730032 -506.651031188704 -0.055631458672 -506.725544792694 -0.074513603990 -506.734794158720 -0.009249366027 -506.739227341060 -0.004433182340 -506.741387541939 -0.002160200879 -506.743126161367 -0.001738619428 -506.744423681828 -0.001297520461 -506.744861881187 -0.000438199360 -506.745150670775 -0.000288789587 -506.745294190591 -0.000143519816 -506.745348595778 -0.000054405187 -506.745358933556 -0.000010337778 -506.745359567976 -0.000000634419 -506.745424401464 -0.000064833489 -506.745424862041 -0.000000460577 -506.745424874685 -0.000000012643 -506.745424877864 -0.000000003179 -506.745424879871 -0.000000002007 -506.745424881300 -0.000000001429 -506.745424883391 -0.000000002091 -506.745424889556 -0.000000006166 -506.745424901118 -0.000000011562 -506.745424905278 -0.000000004159 -506.745424905591 -0.000000000314 -506.745424905597 -0.000000000006 -506.745424906 26 -0.0000 5.005182204216e+02 -2.804457513029e+03 9.800949134896e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 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 -506.598918604432 -506.643315158265 -0.044396553833 -506.690772117441 -0.047456959176 -506.696834048915 -0.006061931473 -506.697544616093 -0.000710567178 -506.697968745082 -0.000424128989 -506.698079855394 -0.000111110312 -506.698124537606 -0.000044682212 -506.698137577756 -0.000013040150 -506.698140755762 -0.000003178006 -506.698120616929 0.000020138833 -506.698121119081 -0.000000502152 -506.698121153756 -0.000000034675 -506.698121170840 -0.000000017084 -506.698121182276 -0.000000011436 -506.698121186205 -0.000000003930 -506.698121187647 -0.000000001442 -506.698121187822 -0.000000000175 -506.698121187875 -0.000000000053 -506.698121187880 -0.000000000005 -506.698121187890 -0.000000000010 -506.698121188 21 0.8706 5.003642947668e+02 -2.841482151336e+03 9.987758388119e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 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. 0.8706 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.608013659865 -506.651856552716 -0.043842892851 -506.698448493917 -0.046591941201 -506.704103816487 -0.005655322570 -506.704646886599 -0.000543070112 -506.704897314746 -0.000250428147 -506.704950519679 -0.000053204933 -506.704968269119 -0.000017749440 -506.704973827738 -0.000005558619 -506.704975055871 -0.000001228133 -506.704939148199 0.000035907673 -506.704939644380 -0.000000496181 -506.704939670789 -0.000000026409 -506.704939680547 -0.000000009757 -506.704939686850 -0.000000006303 -506.704939689146 -0.000000002296 -506.704939689940 -0.000000000794 -506.704939690011 -0.000000000072 -506.704939690028 -0.000000000017 -506.704939690034 -0.000000000006 -506.704939690 20 0.9410 5.003380859675e+02 -2.841183656883e+03 9.986499926909e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 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. 0.9410 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.617160102431 -506.661135481815 -0.043975379384 -506.708464148137 -0.047328666322 -506.714049608095 -0.005585459958 -506.714600656984 -0.000551048889 -506.714771555480 -0.000170898496 -506.714803529765 -0.000031974285 -506.714811536033 -0.000008006268 -506.714813751942 -0.000002215910 -506.714786615785 0.000027136158 -506.714787197738 -0.000000581954 -506.714787242772 -0.000000045034 -506.714787261774 -0.000000019002 -506.714787273355 -0.000000011581 -506.714787276116 -0.000000002760 -506.714787276873 -0.000000000757 -506.714787276991 -0.000000000118 -506.714787276996 -0.000000000005 -506.714787277 18 0.9732 5.003139546636e+02 -2.840984308975e+03 9.985645381499e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 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. 0.9732 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.625500723146 -506.670231881209 -0.044731158063 -506.719592947503 -0.049361066293 -506.725351167406 -0.005758219903 -506.725995048138 -0.000643880732 -506.726126851126 -0.000131802989 -506.726148146494 -0.000021295368 -506.726152525990 -0.000004379496 -506.726148467511 0.000004058479 -506.726149114430 -0.000000646919 -506.726149182522 -0.000000068092 -506.726149212283 -0.000000029761 -506.726149231354 -0.000000019071 -506.726149235188 -0.000000003834 -506.726149236190 -0.000000001002 -506.726149236302 -0.000000000113 -506.726149236319 -0.000000000017 -506.726149236327 -0.000000000008 -506.726149236 18 0.9885 5.002897929558e+02 -2.840885244856e+03 9.985237748407e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 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. 0.9885 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.632909794610 -506.678757122549 -0.045847327939 -506.730971923056 -0.052214800506 -506.737044382832 -0.006072459777 -506.737800885113 -0.000756502281 -506.737917551862 -0.000116666749 -506.737933205713 -0.000015653851 -506.737936030646 -0.000002824933 -506.737933154160 0.000002876486 -506.737933914273 -0.000000760113 -506.737933983513 -0.000000069241 -506.737934006521 -0.000000023007 -506.737934020233 -0.000000013712 -506.737934022855 -0.000000002622 -506.737934023482 -0.000000000627 -506.737934023565 -0.000000000083 -506.737934023584 -0.000000000020 -506.737934024 17 0.9968 5.002666113092e+02 -2.840896218605e+03 9.985343749762e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 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. 0.9968 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.639885991722 -506.686827253548 -0.046941261826 -506.742062791690 -0.055235538142 -506.748436652223 -0.006373860533 -506.749299394237 -0.000862742014 -506.749409246558 -0.000109852321 -506.749422274860 -0.000013028302 -506.749424773652 -0.000002498792 -506.749442192466 -0.000017418814 -506.749442687038 -0.000000494572 -506.749442705118 -0.000000018080 -506.749442723660 -0.000000018542 -506.749442725846 -0.000000002186 -506.749442726404 -0.000000000559 -506.749442726523 -0.000000000118 -506.749442726536 -0.000000000013 -506.749442726542 -0.000000000006 -506.749442727 17 1.0015 5.002461008619e+02 -2.841036858599e+03 9.986065886573e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 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. 1.0015 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.647157537039 -506.694902924673 -0.047745387634 -506.752499034561 -0.057596109888 -506.759165102678 -0.006666068118 -506.760098684975 -0.000933582296 -506.760202038285 -0.000103353310 -506.760213390336 -0.000011352051 -506.760215590425 -0.000002200089 -506.760253363021 -0.000037772596 -506.760253892877 -0.000000529857 -506.760253911023 -0.000000018145 -506.760253925922 -0.000000014899 -506.760253927412 -0.000000001491 -506.760253927677 -0.000000000264 -506.760253927728 -0.000000000051 -506.760253927731 -0.000000000003 -506.760253928 16 1.0043 5.002299905288e+02 -2.841316753629e+03 9.987449887281e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 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. 1.0043 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.655069076180 -506.703232946932 -0.048163870752 -506.762251400972 -0.059018454040 -506.768972498597 -0.006721097625 -506.769928450333 -0.000955951736 -506.770024969848 -0.000096519515 -506.770035034183 -0.000010064335 -506.770052376234 -0.000017342051 -506.770052954099 -0.000000577865 -506.770053000820 -0.000000046721 -506.770053036609 -0.000000035789 -506.770053041002 -0.000000004393 -506.770053042061 -0.000000001059 -506.770053042164 -0.000000000103 -506.770053042167 -0.000000000003 -506.770053042168 -0.000000000001 -506.770053042 16 1.0062 5.002201202769e+02 -2.841754804139e+03 9.989584107933e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 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. 1.0062 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.664023780520 -506.712125619798 -0.048101839278 -506.771065204550 -0.058939584752 -506.777702767105 -0.006637562555 -506.778614772183 -0.000912005078 -506.778703490404 -0.000088718220 -506.778712480758 -0.000008990355 -506.778698058627 0.000014422132 -506.778698554284 -0.000000495657 -506.778698590629 -0.000000036346 -506.778698616007 -0.000000025378 -506.778698619124 -0.000000003117 -506.778698619786 -0.000000000662 -506.778698619840 -0.000000000055 -506.778698619850 -0.000000000010 -506.778698620 15 1.0073 5.002179865253e+02 -2.842367126785e+03 9.992542265331e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 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. 1.0073 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.675077230445 -506.722363365849 -0.047286135404 -506.778950478490 -0.056587112641 -506.785261047938 -0.006310569448 -506.786037592966 -0.000776545028 -506.786117302446 -0.000079709480 -506.786125240553 -0.000007938107 -506.786098477486 0.000026763066 -506.786098985832 -0.000000508346 -506.786099019638 -0.000000033805 -506.786099042083 -0.000000022445 -506.786099045094 -0.000000003011 -506.786099045596 -0.000000000502 -506.786099045651 -0.000000000055 -506.786099045660 -0.000000000010 -506.786099046 15 1.0080 5.002249032725e+02 -2.843171586982e+03 9.996409020244e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 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. 1.0080 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.689023116231 -506.734342729567 -0.045319613336 -506.785827750789 -0.051485021222 -506.791615822489 -0.005788071700 -506.792183697392 -0.000567874902 -506.792252524999 -0.000068827608 -506.792259353061 -0.000006828062 -506.792229388682 0.000029964380 -506.792229902092 -0.000000513410 -506.792229930152 -0.000000028060 -506.792229950445 -0.000000020293 -506.792229952485 -0.000000002040 -506.792229952891 -0.000000000406 -506.792229952944 -0.000000000053 -506.792229952951 -0.000000000007 -506.792229953 15 1.0085 5.002417533678e+02 -2.844179234090e+03 1.000123621240e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0085 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.705286682923 -506.747307216746 -0.042020533823 -506.791519808760 -0.044212592014 -506.796769203455 -0.005249394696 -506.797119546887 -0.000350343431 -506.797175205182 -0.000055658295 -506.797180975202 -0.000005770020 -506.797162052665 0.000018922537 -506.797162530090 -0.000000477425 -506.797162553494 -0.000000023404 -506.797162572149 -0.000000018654 -506.797162573768 -0.000000001620 -506.797162574149 -0.000000000381 -506.797162574208 -0.000000000060 -506.797162574206 0.000000000002 -506.797162574 15 1.0088 5.002680775250e+02 -2.845392528764e+03 1.000704122132e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0088 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.719696449877 -506.758273009323 -0.038576559446 -506.795867297252 -0.037594287929 -506.800793484181 -0.004926186928 -506.800994809493 -0.000201325312 -506.801037135115 -0.000042325622 -506.801042177182 -0.000005042067 -506.801021712558 0.000020464624 -506.801022194110 -0.000000481552 -506.801022214540 -0.000000020430 -506.801022232177 -0.000000017638 -506.801022233557 -0.000000001379 -506.801022233883 -0.000000000327 -506.801022233927 -0.000000000043 -506.801022233943 -0.000000000016 -506.801022234 15 1.0090 5.003018186185e+02 -2.846775502309e+03 1.001365918533e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0090 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.717079137900 -506.757500488148 -0.040421350248 -506.798562317136 -0.041061828988 -506.803634228966 -0.005071911830 -506.803899696920 -0.000265467955 -506.803944163559 -0.000044466638 -506.803949245259 -0.000005081700 -506.803943821773 0.000005423486 -506.803944309668 -0.000000487895 -506.803944332172 -0.000000022504 -506.803944351344 -0.000000019171 -506.803944352972 -0.000000001628 -506.803944353323 -0.000000000351 -506.803944353377 -0.000000000055 -506.803944353381 -0.000000000004 -506.803944353 15 1.0091 5.003389965776e+02 -2.848226014375e+03 1.002060482667e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0091 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.692195880852 -506.740132862833 -0.047936981981 -506.798953008117 -0.058820145284 -506.805192622546 -0.006239614429 -506.805962699629 -0.000770077083 -506.806021285679 -0.000058586049 -506.806027856198 -0.000006570519 -506.806038687909 -0.000010831711 -506.806039216789 -0.000000528880 -506.806039249772 -0.000000032983 -506.806039275608 -0.000000025836 -506.806039278193 -0.000000002585 -506.806039278665 -0.000000000472 -506.806039278707 -0.000000000042 -506.806039278711 -0.000000000004 -506.806039279 15 1.0091 5.003766194192e+02 -2.849672516811e+03 1.002754418905e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0091 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.668880478795 -506.719877950779 -0.050997471984 -506.796595734505 -0.076717783726 -506.805397017733 -0.008801283228 -506.807298419136 -0.001901401403 -506.807367137356 -0.000068718221 -506.807376702434 -0.000009565078 -506.807412135396 -0.000035432961 -506.807412710863 -0.000000575468 -506.807412765457 -0.000000054594 -506.807412801931 -0.000000036474 -506.807412807084 -0.000000005153 -506.807412807727 -0.000000000643 -506.807412807761 -0.000000000035 -506.807412807782 -0.000000000020 -506.807412808 15 1.0092 5.004022438816e+02 -2.850923225764e+03 1.003360119965e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0092 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.667490382884 -506.718513515163 -0.051023132279 -506.796489440481 -0.077975925317 -506.805433743772 -0.008944303291 -506.807435501444 -0.002001757672 -506.807504047582 -0.000068546138 -506.807513699518 -0.000009651936 -506.807515747592 -0.000002048074 -506.807566197455 -0.000050449863 -506.807566651221 -0.000000453766 -506.807566667611 -0.000000016390 -506.807566679168 -0.000000011557 -506.807566680484 -0.000000001315 -506.807566680670 -0.000000000187 -506.807566680705 -0.000000000035 -506.807566680704 0.000000000001 -506.807566681 16 1.0092 5.004580662035e+02 -2.852057262674e+03 1.003894500062e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0092 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.663940102375 -506.714611206493 -0.050671104118 -506.796020501023 -0.081409294530 -506.806134408386 -0.010113907363 -506.808632637468 -0.002498229082 -506.808702220277 -0.000069582808 -506.808712970896 -0.000010750619 -506.808715306176 -0.000002335280 -506.808774468885 -0.000059162709 -506.808774927463 -0.000000458578 -506.808774945275 -0.000000017812 -506.808774957374 -0.000000012099 -506.808774958938 -0.000000001564 -506.808774959132 -0.000000000193 -506.808774959170 -0.000000000038 -506.808774959167 0.000000000003 -506.808774959 16 1.0093 5.004252510669e+02 -2.852200089957e+03 1.003988260643e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 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. 1.0093 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.664566176937 -506.715424490117 -0.050858313180 -506.796819563011 -0.081395072894 -506.806892276814 -0.010072713803 -506.809351859344 -0.002459582530 -506.809420399956 -0.000068540611 -506.809430975550 -0.000010575594 -506.809433280762 -0.000002305212 -506.809500407087 -0.000067126325 -506.809500872168 -0.000000465081 -506.809500890410 -0.000000018242 -506.809500901821 -0.000000011412 -506.809500903508 -0.000000001686 -506.809500903692 -0.000000000185 -506.809500903724 -0.000000000032 -506.809500903734 -0.000000000010 -506.809500904 16 1.0094 5.004419851068e+02 -2.852454155166e+03 1.004109490447e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 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. 1.0094 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.713937695839 -506.757350489936 -0.043412794097 -506.804183818887 -0.046833328951 -506.809522745136 -0.005338926249 -506.809908665708 -0.000385920572 -506.809954489025 -0.000045823317 -506.809959544799 -0.000005055774 -506.810017704179 -0.000058159380 -506.810018178717 -0.000000474538 -506.810018205097 -0.000000026381 -506.810018227677 -0.000000022580 -506.810018229553 -0.000000001875 -506.810018229943 -0.000000000391 -506.810018229986 -0.000000000043 -506.810018229985 0.000000000001 -506.810018230 15 1.0093 5.004518528091e+02 -2.852840985048e+03 1.004299882498e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 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. 1.0093 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.682891849463 -506.733581700697 -0.050689851234 -506.801808668686 -0.068226967989 -506.809077263090 -0.007268594404 -506.810264662976 -0.001187399886 -506.810324492086 -0.000059829109 -506.810331925706 -0.000007433621 -506.810366594107 -0.000034668401 -506.810367110858 -0.000000516751 -506.810367150013 -0.000000039155 -506.810367180170 -0.000000030157 -506.810367183388 -0.000000003218 -506.810367183969 -0.000000000581 -506.810367184016 -0.000000000048 -506.810367184009 0.000000000007 -506.810367184 15 1.0096 5.004408625847e+02 -2.852538561133e+03 1.004165348963e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 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. 1.0096 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.713069180994 -506.757013135176 -0.043943954182 -506.804901194069 -0.047888058893 -506.810391132622 -0.005489938553 -506.810826878006 -0.000435745384 -506.810876774636 -0.000049896629 -506.810882193491 -0.000005418855 -506.810913746469 -0.000031552978 -506.810914221613 -0.000000475143 -506.810914246921 -0.000000025309 -506.810914269167 -0.000000022246 -506.810914270979 -0.000000001812 -506.810914271394 -0.000000000415 -506.810914271434 -0.000000000040 -506.810914271431 0.000000000003 -506.810914271 15 1.0095 5.004474360106e+02 -2.852510480784e+03 1.004147095860e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 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. 1.0095 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.721853154717 -506.763340761140 -0.041487606423 -506.805995620244 -0.042654859104 -506.811070460742 -0.005074840498 -506.811372030636 -0.000301569894 -506.811415851681 -0.000043821045 -506.811420727044 -0.000004875363 -506.811449848684 -0.000029121640 -506.811450313885 -0.000000465200 -506.811450336814 -0.000000022929 -506.811450358118 -0.000000021304 -506.811450359727 -0.000000001609 -506.811450360107 -0.000000000380 -506.811450360158 -0.000000000051 -506.811450360164 -0.000000000006 -506.811450360 15 1.0096 5.004417796167e+02 -2.852436347670e+03 1.004119079261e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 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. 1.0096 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.699769405536 -506.747578927876 -0.047809522340 -506.805115654534 -0.057536726659 -506.811206342276 -0.006090687742 -506.811933998904 -0.000727656628 -506.811990783452 -0.000056784548 -506.811997273409 -0.000006489956 -506.812015047428 -0.000017774020 -506.812015550157 -0.000000502729 -506.812015581384 -0.000000031227 -506.812015606430 -0.000000025047 -506.812015609038 -0.000000002608 -506.812015609561 -0.000000000523 -506.812015609616 -0.000000000054 -506.812015609616 -0.000000000001 -506.812015610 15 1.0096 5.004438166677e+02 -2.852313944544e+03 1.004057175160e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 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. 1.0096 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.677752621512 -506.729172209349 -0.051419587836 -506.802695768280 -0.073523558932 -506.810795866758 -0.008100098478 -506.812382774681 -0.001586907922 -506.812448960798 -0.000066186117 -506.812458022547 -0.000009061749 -506.812454233618 0.000003788929 -506.812454776164 -0.000000542547 -506.812454818179 -0.000000042015 -506.812454849168 -0.000000030989 -506.812454853353 -0.000000004185 -506.812454853994 -0.000000000641 -506.812454854045 -0.000000000051 -506.812454854050 -0.000000000005 -506.812454854 15 1.0096 5.004500659167e+02 -2.852344501864e+03 1.004070915083e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 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. 1.0096 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 0.000 138.298 0.347 140.400 0.942 0.353 136.941 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 C C C C C C H H H H H H H H H H C C C C C H H C H H C H H H H H H 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 13 13 13 13 13 1 1 13 1 1 13 1 1 1 1 1 1 0.01398 -0.04967 0.04266 -0.19316 0.04299 -0.01607 -0.00097 0.00072 0.00011 -0.00118 -0.02323 0.01415 -0.02554 -0.00752 0.00021 0.00022 -0.03456 0.07930 0.01298 0.21833 -0.00344 0.00003 0.00548 0.00265 -0.00011 0.00048 -0.04011 -0.01206 0.00003 -0.00013 -0.00004 0.02417 0.01232 7.85661 -27.91791 23.97636 -108.57256 24.16666 -9.03234 -2.17834 1.60333 0.24015 -2.62802 -51.92194 31.61903 -57.08804 -16.81497 0.47278 0.50047 -19.42335 44.57571 7.29575 122.72446 -1.93261 0.06998 12.24217 1.48967 -0.25592 1.07382 -22.54837 -26.95415 0.05944 -0.28146 -0.09009 54.01873 27.52687 2.80343 -9.96180 8.55536 -38.74139 8.62327 -3.22296 -0.77729 0.57211 0.08569 -0.93774 -18.52704 11.28246 -20.37043 -6.00000 0.16870 0.17858 -6.93073 15.90572 2.60330 43.79114 -0.68960 0.02497 4.36831 0.53155 -0.09132 0.38317 -8.04582 -9.61791 0.02121 -0.10043 -0.03215 19.27523 9.82227 2.62068 -9.31241 7.99765 -36.21591 8.06113 -3.01286 -0.72662 0.53481 0.08010 -0.87661 -17.31930 10.54697 -19.04252 -5.60887 0.15770 0.16694 -6.47893 14.86886 2.43360 40.93647 -0.64465 0.02334 4.08355 0.49690 -0.08537 0.35819 -7.52133 -8.99094 0.01983 -0.09389 -0.03005 18.01871 9.18198 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 0.008514 -0.040589 0.005758 -0.363590 0.006356 -0.020416 -0.009811 0.002772 0.009140 0.010643 0.010578 -0.032555 0.007667 0.007645 -0.002268 0.000638 -0.008216 -0.031640 -0.003715 -0.358265 -0.002056 -0.011507 -0.004122 -0.006202 -0.009875 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