Gaussian 16 25-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 27 27 (5D, 7F) def2SVP 132.1177 0 1 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;19;21;3;4;6;7;8;11;12;13;18;20;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9076,-1.1467,.2467;1.4385,.0977,-.5214;1.3194,-1.325,1.1614;1.8429,-2.0489,-.3754;1.9568,1.352,.1125;1.7729,1.4605,1.1916;1.7303,2.2636,-.4478;1.2245,.0684,-1.592;3.1356,.5997,-.3344;3.3634,-.6726,.445;3.6703,-.5219,1.4951;4.0984,-1.3341,-.0321;3.7387,.9211,-1.1853;-.6072,.076,-.2086;-1.1513,-1.1492,-.4058;-1.2153,1.1888,.2379;-2.4806,-1.3242,.2893;-.8223,-1.8391,-1.1895;-2.7304,1.2424,.1494;-.6943,1.982,.7826;-3.3662,-.1326,-.1518;-2.3628,-1.3135,1.3868;-2.9627,-2.2769,.0227;-3.0802,1.9852,-.589;-3.0861,1.6123,1.1276;-3.5378,-.2295,-1.2362;-4.357,-.1926,.3272; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9619159.1.houk_pod_gold.q/Gau-79056.inp" -scrdir="/work/9619159.1.houk_pod_gold.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 E-TS-housan-allene-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 12 12 1 1 12 1 1 1 12 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 1 1 1 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 1 0 1 1 1 0 0 1 1 1 0 0 0 0 1 0 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 (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 27 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. -10.29208 -10.29085 -10.28852 -10.28543 -10.28468 -10.28402 -0.97695 -0.92188 -0.82412 -0.82052 -0.81565 -0.75470 -0.69220 -0.67191 -0.66504 -0.62324 -0.59990 -0.57958 -0.55289 -0.53043 -0.52515 -0.51101 -0.48895 -0.48552 -0.47390 -0.47096 -0.46323 -0.43071 -0.42617 -0.41794 -0.41515 -0.39641 -0.39366 -0.33932 -0.32360 -0.23736 0.01934 0.13131 0.13352 0.14630 0.15581 0.17381 0.17529 0.18286 0.19082 0.20306 0.20401 0.20885 0.21532 0.22133 0.23091 0.23582 0.25199 0.26078 0.26883 0.29073 0.29579 0.29983 0.31274 0.32131 0.34979 0.36288 0.38910 0.40604 0.43728 0.47706 0.48874 0.49391 0.51460 0.51647 0.53427 0.55059 0.55328 0.56733 0.57572 0.59228 0.62464 0.63016 0.63272 0.64554 0.66111 0.66339 0.67236 0.68989 0.70285 0.71435 0.72021 0.72305 0.73061 0.73754 0.74313 0.74872 0.75609 0.76278 0.76480 0.77087 0.77600 0.77837 0.78134 0.78991 0.79332 0.79926 0.80411 0.80764 0.81025 0.82298 0.82683 0.83824 0.85428 0.85993 0.88300 0.89561 0.94088 0.96033 0.96926 1.00791 1.02427 1.05196 1.09778 1.12445 1.14106 1.16878 1.21548 1.25528 1.26565 1.29498 1.30713 1.36267 1.42251 1.44288 1.45284 1.50132 1.51598 1.52704 1.54796 1.56675 1.58721 1.60727 1.64834 1.69183 1.71391 1.72677 1.74472 1.75456 1.76579 1.79999 1.80798 1.82192 1.83194 1.84870 1.85567 1.85922 1.86412 1.87256 1.87510 1.89195 1.89606 1.90213 1.91765 1.92775 1.94205 1.95268 1.96548 1.98207 1.99683 2.00120 2.01540 2.01718 2.03133 2.04102 2.05350 2.05605 2.06633 2.09065 2.11186 2.12239 2.12921 2.16354 2.16748 2.19332 2.22227 2.23732 2.25138 2.27017 2.28636 2.32340 2.34182 2.35477 2.36546 2.37334 2.37938 2.41555 2.42305 2.45868 2.48429 2.50312 2.54218 2.55816 2.57272 2.58906 2.60053 2.60937 2.66478 2.68345 2.71215 2.74435 2.74966 2.78109 2.79784 2.83394 2.87791 2.89773 2.90941 2.92455 2.93733 2.95846 2.97546 3.00404 3.00464 3.03793 3.04885 3.07038 3.07587 3.08870 3.14522 3.20853 3.22441 3.27306 3.36064 -10.32017 -10.31226 -10.30782 -10.29778 -10.29717 -10.29268 -10.29146 -10.29141 -10.28802 -10.28035 -10.28018 -0.98164 -0.92027 -0.82473 -0.81952 -0.81344 -0.75724 -0.68687 -0.67286 -0.66795 -0.62671 -0.60207 -0.57603 -0.55532 -0.53127 -0.52588 -0.51245 -0.48796 -0.48592 -0.47357 -0.47124 -0.46170 -0.42920 -0.42738 -0.41889 -0.41433 -0.39629 -0.39517 -0.33907 -0.32937 -0.22865 0.01351 0.13108 0.13925 0.14863 0.15131 0.17210 0.17467 0.18295 0.18923 0.19851 0.20381 0.20813 0.21536 0.22073 0.22983 0.23646 0.25244 0.26218 0.26930 0.29148 0.29559 0.29921 0.31263 0.32165 0.35128 0.36060 0.39002 0.40464 0.43868 0.47645 0.48850 0.49408 0.51305 0.51758 0.53475 0.55002 0.55392 0.56667 0.57522 0.59220 0.62183 0.62777 0.63421 0.64178 0.66214 0.66390 0.67388 0.68840 0.70376 0.71299 0.72127 0.72546 0.73024 0.73698 0.74196 0.74955 0.75618 0.76413 0.76440 0.77163 0.77518 0.77902 0.78193 0.78875 0.79376 0.79945 0.80323 0.80825 0.81125 0.82258 0.82854 0.83741 0.85230 0.86048 0.88120 0.89661 0.94165 0.96003 0.96854 1.00796 1.02310 1.05397 1.09696 1.12532 1.13818 1.16712 1.21506 1.25432 1.26400 1.29372 1.30715 1.36252 1.42226 1.44333 1.45222 1.49921 1.51396 1.53101 1.54656 1.56687 1.58652 1.60601 1.65071 1.69199 1.70986 1.72600 1.74636 1.75269 1.76621 1.79901 1.80906 1.82333 1.83168 1.84677 1.85621 1.85901 1.86428 1.87275 1.87506 1.89255 1.89608 1.90185 1.91840 1.92820 1.94122 1.95257 1.96311 1.98165 1.99767 2.00102 2.01483 2.01737 2.03055 2.04127 2.05298 2.05437 2.06753 2.09226 2.11364 2.12391 2.12581 2.16207 2.16907 2.19331 2.22038 2.23409 2.25587 2.26925 2.28976 2.32137 2.34168 2.35312 2.36664 2.37552 2.38032 2.41723 2.42121 2.45972 2.47939 2.50203 2.54164 2.55737 2.57448 2.58724 2.60096 2.60914 2.66616 2.68500 2.71430 2.74289 2.75026 2.77879 2.79752 2.83346 2.87566 2.90055 2.90903 2.92453 2.93658 2.95843 2.97475 3.00357 3.00623 3.03676 3.04912 3.06968 3.07623 3.08730 3.14581 3.20666 3.22433 3.27014 3.36020 0.6619 0.0942 -0.2952 0.7308 -66.2959 -67.5406 -67.7608 -0.3312 -1.9279 1.0386 0.9032 -0.3415 -0.5617 -0.3312 -1.9279 1.0386 -3.0265 1.2694 0.1761 0.1139 -3.7481 -3.5114 2.8512 0.6305 -2.5566 -1.8945 -2437.7343 -541.2449 -173.5994 -18.1679 -29.8239 0.1244 6.2266 -2.2552 0.4302 -495.0883 -426.6181 -117.7199 -3.3583 -4.7990 2.1549 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;19;21;3;4;6;7;8;11;12;13;18;20;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0651,-1.1522,.1995;1.8808,.0808,-.6841;1.3552,-1.2439,1.0352;2.0604,-2.0953,-.3646;2.0653,1.324,.1273;1.788,1.3324,1.1886;1.8626,2.259,-.4004;1.3829,.1003,-1.6552;3.2752,.5674,-.3323;3.5024,-.6649,.5411;3.7261,-.4731,1.6034;4.2753,-1.334,.1377;4.0232,1.025,-.985;-.8787,.0834,-.1836;-1.3231,-1.1298,-.4467;-1.391,1.1939,.3031;-2.6112,-1.3446,.3343;-1.064,-1.7306,-1.3209;-2.904,1.2624,.1022;-.8898,1.8682,1.0058;-3.5302,-.1546,-.0764;-2.4331,-1.3378,1.4209;-3.0992,-2.2989,.0847;-3.2026,1.9104,-.7374;-3.307,1.7405,1.0102;-3.7967,-.3022,-1.135;-4.475,-.2029,.489; 0.000000 1.528108 0.000000 1.100374 2.233159 0.000000 1.098857 2.206766 1.783661 0.000000 2.477268 1.495884 2.814710 3.454445 0.000000 2.688650 2.254328 2.616942 3.773037 1.097017 0.000000 3.469499 2.196624 3.819494 4.358912 1.092612 1.840912 0.000000 2.339674 1.091486 3.007621 2.635382 2.267191 3.125604 2.542536 0.000000 2.168892 1.518128 2.972724 2.926860 1.499106 2.260572 2.204920 2.355569 0.000000 1.555593 2.164879 2.278110 2.223849 2.488388 2.710700 3.482061 3.146632 1.527430 0.000000 2.278420 2.990756 2.557031 3.046171 2.857747 2.681125 3.866841 4.054361 2.243428 1.102443 0.000000 2.218479 2.900080 3.056253 2.395338 3.456680 3.794852 4.361211 3.692845 2.199143 1.098985 1.786374 0.000000 3.158726 2.360498 4.043211 3.738158 2.271535 3.132965 2.555978 2.876663 1.093181 2.335850 3.005432 2.624631 0.000000 3.215514 2.804473 2.870070 3.662985 3.209778 3.248690 3.506322 2.698275 4.184564 4.503192 4.970637 5.354941 5.055410 0.000000 3.449401 3.433233 3.063075 3.519519 4.222805 4.291379 4.651294 3.208788 4.902833 4.947465 5.489019 5.632533 5.789319 1.318595 0.000000 4.178507 3.594158 3.744376 4.814190 3.463240 3.302918 3.494970 3.567278 4.750713 5.239944 5.536670 6.206789 5.567887 1.316243 2.442616 0.000000 4.682218 4.821514 4.029090 4.782820 5.388349 5.220104 5.791403 4.690305 6.224901 6.154719 6.521655 6.889294 7.167364 2.304189 1.521591 2.816757 0.000000 3.526745 3.515554 3.411877 3.287799 4.606612 4.879991 5.032837 3.074372 5.008689 5.045307 5.751435 5.549169 5.795381 2.149123 1.091966 3.361137 2.298348 0.000000 5.525549 4.990814 5.029124 6.011356 4.969741 4.816582 4.895459 4.776663 6.233254 6.704349 7.015944 7.634387 7.015999 2.360819 2.919395 1.527774 2.633654 3.790627 0.000000 4.301686 3.704893 3.837406 5.127402 3.130590 2.736926 3.115336 3.920645 4.563905 5.091512 5.210102 6.138825 5.367653 2.144797 3.359390 1.095314 3.706290 4.289008 2.289198 0.000000 5.690264 5.450109 5.127289 5.924848 5.791180 5.665217 5.917121 5.166882 6.848347 7.078060 7.455031 7.896985 7.698784 2.664369 2.441171 2.557093 1.558647 3.180369 1.559474 3.497825 0.000000 4.664796 5.005308 3.809031 4.894160 5.384669 5.000205 5.891254 5.108086 6.268002 6.037947 6.222327 6.830020 7.283913 2.647758 2.182473 2.957230 1.101093 3.089668 2.953235 3.582296 2.201207 0.000000 5.291332 5.572660 4.675252 5.183076 6.308696 6.187906 6.754922 5.373355 7.001573 6.816081 7.226702 7.437522 7.932299 3.267793 2.191732 3.894320 1.100523 2.537814 3.566729 4.805741 2.193154 1.775609 0.000000 6.164972 5.402904 5.819399 6.624487 5.370560 5.380496 5.088322 5.014601 6.627939 7.295481 7.692086 8.198226 7.284087 3.007557 3.586072 2.208619 3.477616 4.262784 1.101899 2.896529 2.192876 3.975113 4.290160 0.000000 6.155046 5.704213 5.535589 6.738803 5.460303 5.114391 5.383571 5.638262 6.819326 7.236944 7.397047 8.228261 7.630515 3.172970 3.781102 2.114194 3.234023 4.744853 1.102473 2.420599 2.195870 3.226172 4.149308 1.758997 0.000000 6.071650 5.708293 5.669114 6.173686 6.213045 6.265836 6.255180 5.221278 7.170252 7.497874 8.007612 8.236614 7.933206 3.093408 2.697656 3.177147 2.156609 3.089091 2.185398 4.212422 1.101634 3.076435 2.441533 2.325305 3.002448 0.000000 6.615027 6.469391 5.947546 6.857178 6.725970 6.486319 6.856895 6.245406 7.831563 7.990944 8.280942 8.830097 8.712093 3.669907 3.415991 3.390729 2.191181 4.152630 2.182885 4.172638 1.102093 2.515126 2.539620 2.754880 2.326566 1.762732 0.000000 2.6600326 0.5169652 0.4592974 Grimme-D2 -0.0187923714 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= 245 245 245 245 245 MxSgAt= 27 MxSgA2= 27. 0 forward 132.1177 0 1 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;19;21;3;4;6;7;8;11;12;13;18;20;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9076,-1.1467,.2467;1.4385,.0977,-.5214;1.3194,-1.325,1.1614;1.8429,-2.0489,-.3754;1.9568,1.352,.1125;1.7729,1.4605,1.1916;1.7303,2.2636,-.4478;1.2245,.0684,-1.592;3.1356,.5997,-.3344;3.3634,-.6726,.445;3.6703,-.5219,1.4951;4.0984,-1.3341,-.0321;3.7387,.9211,-1.1853;-.6072,.076,-.2086;-1.1513,-1.1492,-.4058;-1.2153,1.1888,.2379;-2.4806,-1.3242,.2893;-.8223,-1.8391,-1.1895;-2.7304,1.2424,.1494;-.6943,1.982,.7826;-3.3662,-.1326,-.1518;-2.3628,-1.3135,1.3868;-2.9627,-2.2769,.0227;-3.0802,1.9852,-.589;-3.0861,1.6123,1.1276;-3.5378,-.2295,-1.2362;-4.357,-.1926,.3272; 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;19;21;3;4;6;7;8;11;12;13;18;20;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9076,-1.1467,.2467;1.4385,.0977,-.5214;1.3194,-1.325,1.1614;1.8429,-2.0489,-.3754;1.9568,1.352,.1125;1.7729,1.4605,1.1916;1.7303,2.2636,-.4478;1.2245,.0684,-1.592;3.1356,.5997,-.3344;3.3634,-.6726,.445;3.6703,-.5219,1.4951;4.0984,-1.3342,-.0321;3.7387,.9211,-1.1853;-.6072,.076,-.2086;-1.1513,-1.1492,-.4058;-1.2153,1.1889,.238;-2.4806,-1.3242,.2893;-.8223,-1.8391,-1.1895;-2.7304,1.2424,.1494;-.6943,1.982,.7826;-3.3662,-.1326,-.1518;-2.3628,-1.3135,1.3868;-2.9627,-2.2768,.0227;-3.0802,1.9852,-.589;-3.0861,1.6123,1.1276;-3.5378,-.2295,-1.2362;-4.357,-.1926,.3272; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0187889864 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 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;19;21;3;4;6;7;8;11;12;13;18;20;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8973,-1.1514,.2511;1.4011,.091,-.5102;1.3134,-1.3298,1.1682;1.832,-2.0546,-.3694;1.9482,1.3434,.114;1.7649,1.4513,1.1938;1.7215,2.2574,-.4427;1.2376,.0606,-1.5916;3.1373,.5996,-.324;3.353,-.6772,.4486;3.6569,-.5276,1.5001;4.089,-1.3396,-.0259;3.733,.9141,-1.1822;-.601,.0717,-.2053;-1.1639,-1.1552,-.4;-1.227,1.1828,.2439;-2.4917,-1.3291,.2929;-.8238,-1.8544,-1.1706;-2.7401,1.2363,.1577;-.7029,1.9868,.7705;-3.3768,-.1379,-.146;-2.3711,-1.3183,1.3906;-2.9748,-2.2815,.0281;-3.0854,1.9796,-.5827;-3.1012,1.6077,1.1334;-3.548,-.2338,-1.2306;-4.3678,-.1979,.3323; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0187868641 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 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;19;21;3;4;6;7;8;11;12;13;18;20;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8969,-1.1507,.2498;1.3734,.0895,-.5047;1.3177,-1.3292,1.1693;1.8311,-2.055,-.3691;1.9494,1.3399,.1098;1.7674,1.4475,1.1905;1.7227,2.2564,-.4434;1.2603,.0584,-1.5945;3.1497,.6047,-.3194;3.3528,-.6765,.4465;3.6533,-.528,1.4993;4.0898,-1.3398,-.0252;3.738,.9127,-1.1843;-.5854,.0723,-.2076;-1.1661,-1.1557,-.3999;-1.228,1.1819,.2441;-2.4926,-1.3286,.291;-.816,-1.8636,-1.158;-2.7396,1.2355,.16;-.7018,1.9956,.7542;-3.3773,-.1379,-.146;-2.3695,-1.3179,1.3889;-2.9765,-2.281,.0278;-3.0808,1.9794,-.582;-3.1053,1.6083,1.1336;-3.5482,-.2329,-1.2306;-4.3684,-.1978,.3318; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0187862607 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 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;19;21;3;4;6;7;8;11;12;13;18;20;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8962,-1.1498,.2485;1.3453,.0879,-.4991;1.3223,-1.3289,1.1708;1.83,-2.0555,-.3687;1.9503,1.3362,.1055;1.7704,1.444,1.1872;1.7239,2.2555,-.4439;1.2813,.0564,-1.5942;3.1626,.61,-.3147;3.3525,-.6756,.4442;3.6492,-.5284,1.4984;4.0905,-1.3401,-.0245;3.7435,.9114,-1.1861;-.5704,.0728,-.2098;-1.1677,-1.1559,-.3998;-1.2285,1.1809,.2441;-2.4934,-1.3281,.2893;-.8087,-1.8721,-1.1456;-2.7391,1.2346,.1621;-.7012,2.0035,.7387;-3.3777,-.1379,-.1459;-2.368,-1.3175,1.3872;-2.9778,-2.2804,.0272;-3.0763,1.9791,-.5814;-3.1086,1.6088,1.1337;-3.5484,-.2321,-1.2307;-4.3689,-.1978,.3314; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0187870081 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 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;19;21;3;4;6;7;8;11;12;13;18;20;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8951,-1.1488,.2471;1.3172,.0863,-.4934;1.3273,-1.3292,1.1726;1.8287,-2.0559,-.3684;1.9509,1.332,.1011;1.7739,1.4409,1.1837;1.7251,2.2543,-.4445;1.2993,.0542,-1.5914;3.1756,.6156,-.3098;3.3522,-.6746,.4417;3.6449,-.5289,1.4974;4.091,-1.3406,-.0238;3.7493,.9102,-1.1879;-.5556,.0731,-.2118;-1.1689,-1.1558,-.3998;-1.2285,1.1797,.244;-2.4942,-1.3274,.2876;-.8016,-1.8807,-1.1328;-2.7386,1.2336,.1641;-.7009,2.0111,.7236;-3.3782,-.1378,-.1459;-2.3666,-1.3172,1.3855;-2.9787,-2.2798,.0264;-3.0718,1.9788,-.5806;-3.1113,1.6092,1.1339;-3.5486,-.2311,-1.2307;-4.3695,-.1978,.331; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0187894565 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 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;19;21;3;4;6;7;8;11;12;13;18;20;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8936,-1.1477,.2457;1.2891,.0848,-.4875;1.3327,-1.3303,1.175;1.8271,-2.0561,-.368;1.9514,1.3274,.0964;1.7777,1.4383,1.18;1.7263,2.2529,-.4452;1.3136,.0516,-1.5867;3.1885,.6214,-.3047;3.3517,-.6736,.4391;3.6402,-.5297,1.4962;4.0912,-1.3412,-.0231;3.7553,.9089,-1.1896;-.5412,.0733,-.2138;-1.1697,-1.1554,-.3998;-1.2278,1.1783,.2437;-2.4949,-1.3266,.2858;-.7944,-1.8896,-1.1194;-2.7379,1.2324,.1661;-.7008,2.0185,.7083;-3.3788,-.1377,-.1458;-2.3653,-1.3168,1.3837;-2.9793,-2.2792,.0253;-3.0672,1.9784,-.5798;-3.1134,1.6094,1.1342;-3.5489,-.23,-1.2308;-4.3702,-.1978,.3307; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0187940675 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 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;19;21;3;4;6;7;8;11;12;13;18;20;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8917,-1.1464,.2444;1.2611,.0833,-.4814;1.3388,-1.3321,1.1777;1.8252,-2.0561,-.3678;1.9516,1.3224,.0915;1.7819,1.4362,1.176;1.7276,2.2513,-.4459;1.3236,.0486,-1.5802;3.2014,.6276,-.2994;3.351,-.6724,.4362;3.6352,-.5308,1.4949;4.0911,-1.3419,-.0226;3.7613,.9076,-1.1912;-.5269,.0734,-.2155;-1.1698,-1.1547,-.3999;-1.2266,1.1766,.2432;-2.4956,-1.3257,.2839;-.787,-1.8987,-1.1052;-2.737,1.2311,.1681;-.7009,2.0259,.6927;-3.3795,-.1376,-.1458;-2.3642,-1.3163,1.3818;-2.9795,-2.2785,.0239;-3.0624,1.9779,-.5788;-3.1148,1.6095,1.1348;-3.5492,-.2286,-1.2309;-4.3709,-.1978,.3304; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0188013628 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 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;19;21;3;4;6;7;8;11;12;13;18;20;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8892,-1.145,.243;1.2335,.0819,-.475;1.3453,-1.3348,1.1809;1.823,-2.0559,-.3678;1.9516,1.3171,.0864;1.7863,1.4345,1.1717;1.7289,2.2492,-.447;1.3289,.0449,-1.5725;3.214,.6341,-.2938;3.3501,-.6711,.4331;3.6299,-.5322,1.4934;4.0906,-1.3427,-.0222;3.7672,.9061,-1.1927;-.513,.0733,-.2171;-1.1694,-1.1537,-.3999;-1.2247,1.1747,.2424;-2.4961,-1.3245,.2818;-.7792,-1.9082,-1.0899;-2.7359,1.2295,.1701;-.7012,2.0333,.6765;-3.3802,-.1374,-.1458;-2.3633,-1.3159,1.3798;-2.9794,-2.2777,.0221;-3.0574,1.9773,-.5776;-3.1154,1.6094,1.1355;-3.5497,-.2271,-1.231;-4.3717,-.1978,.3301; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0188119091 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 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;19;21;3;4;6;7;8;11;12;13;18;20;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8861,-1.1435,.2417;1.2063,.0805,-.4684;1.3524,-1.3383,1.1845;1.8204,-2.0553,-.368;1.9514,1.3113,.081;1.7908,1.4333,1.167;1.7301,2.2466,-.4485;1.3291,.0407,-1.5638;3.2265,.6409,-.2878;3.3489,-.6698,.4297;3.6242,-.5341,1.4916;4.0895,-1.3436,-.0222;3.7731,.9047,-1.1938;-.4995,.0731,-.2183;-1.1684,-1.1525,-.3998;-1.2222,1.1725,.2413;-2.4966,-1.3231,.2796;-.771,-1.9182,-1.0733;-2.7345,1.2277,.1722;-.7013,2.0406,.6597;-3.381,-.1371,-.1458;-2.3626,-1.3154,1.3776;-2.9787,-2.2768,.0197;-3.0521,1.9767,-.5761;-3.115,1.609,1.1366;-3.5503,-.2252,-1.2311;-4.3725,-.1978,.33; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0188263497 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 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;19;21;3;4;6;7;8;11;12;13;18;20;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8824,-1.1418,.2404;1.1799,.0791,-.4615;1.3598,-1.3426,1.1883;1.8171,-2.0544,-.3686;1.9507,1.3052,.0752;1.7952,1.4326,1.1618;1.7311,2.2434,-.4506;1.3241,.0356,-1.5547;3.2388,.6482,-.2815;3.3474,-.6683,.4259;3.6181,-.5366,1.4895;4.0879,-1.3446,-.0227;3.779,.9033,-1.1945;-.4868,.0727,-.2191;-1.1667,-1.1511,-.3997;-1.2189,1.1701,.2399;-2.4968,-1.3215,.2771;-.7619,-1.9285,-1.0551;-2.7325,1.2256,.1744;-.7013,2.0479,.6419;-3.3819,-.1368,-.1458;-2.3623,-1.3149,1.3751;-2.9776,-2.2758,.0167;-3.0466,1.976,-.5741;-3.1135,1.6082,1.138;-3.5511,-.2229,-1.2313;-4.3733,-.1978,.3299; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0188453807 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 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;19;21;3;4;6;7;8;11;12;13;18;20;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8778,-1.14,.2391;1.1545,.0776,-.4542;1.3675,-1.3476,1.1924;1.8131,-2.053,-.3696;1.9496,1.2989,.069;1.7994,1.4323,1.156;1.7317,2.2395,-.4538;1.314,.0297,-1.5455;3.2508,.656,-.2747;3.3454,-.6667,.4218;3.6115,-.5398,1.4871;4.0854,-1.3455,-.024;3.7853,.9023,-1.1942;-.4751,.0722,-.2192;-1.1643,-1.1495,-.3993;-1.2149,1.1674,.238;-2.4969,-1.3196,.2742;-.7514,-1.9394,-1.0348;-2.73,1.2232,.1766;-.7006,2.055,.6228;-3.3828,-.1363,-.1459;-2.3622,-1.3144,1.3724;-2.9758,-2.2745,.0128;-3.0407,1.9753,-.5715;-3.1106,1.6069,1.1401;-3.5522,-.2201,-1.2316;-4.3741,-.1978,.33; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0188696068 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 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;19;21;3;4;6;7;8;11;12;13;18;20;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8723,-1.1381,.2379;1.1309,.076,-.4466;1.3751,-1.3533,1.1966;1.8079,-2.051,-.3712;1.9479,1.2923,.0622;1.8027,1.4327,1.1494;1.7315,2.2347,-.4584;1.2988,.0227,-1.5365;3.2626,.6644,-.2673;3.3427,-.6649,.4171;3.6046,-.5442,1.4842;4.0818,-1.3464,-.0265;3.7923,.9023,-1.1926;-.465,.0714,-.2183;-1.1612,-1.148,-.3987;-1.2101,1.1647,.2356;-2.4966,-1.3174,.2707;-.739,-1.9509,-1.0116;-2.7266,1.2204,.1791;-.6991,2.062,.6017;-3.3838,-.1356,-.1461;-2.3625,-1.3141,1.3691;-2.9733,-2.273,.0079;-3.0343,1.9747,-.5679;-3.1058,1.6047,1.1429;-3.5536,-.2165,-1.2319;-4.3747,-.1976,.3305; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0188991396 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 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;19;21;3;4;6;7;8;11;12;13;18;20;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8657,-1.1362,.2368;1.1101,.0741,-.4389;1.3821,-1.3594,1.2007;1.8012,-2.0485,-.3734;1.9456,1.2856,.0547;1.8044,1.434,1.1416;1.7301,2.2288,-.4654;1.2797,.0143,-1.5282;3.274,.6734,-.2593;3.3391,-.6631,.4118;3.5973,-.5501,1.4807;4.0768,-1.347,-.0307;3.8009,.9041,-1.1885;-.4573,.0702,-.216;-1.1573,-1.1468,-.3975;-1.2047,1.1621,.2326;-2.4961,-1.3149,.2663;-.7236,-1.963,-.9846;-2.7221,1.2173,.1819;-.6962,2.069,.5783;-3.3847,-.1347,-.1465;-2.3634,-1.3142,1.3651;-2.9703,-2.2711,.0013;-3.0275,1.9746,-.5628;-3.0986,1.6013,1.1469;-3.5557,-.2118,-1.2323;-4.3748,-.1971,.3314; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0189326261 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 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;19;21;3;4;6;7;8;11;12;13;18;20;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8581,-1.1345,.2357;1.0934,.0716,-.4316;1.3875,-1.3651,1.2043;1.7928,-2.0457,-.376;1.9423,1.2795,.0464;1.8032,1.437,1.1325;1.7267,2.2218,-.4755;1.2587,.0046,-1.5213;3.2842,.683,-.2505;3.3344,-.6614,.4059;3.5902,-.5582,1.4763;4.0699,-1.3471,-.0376;3.8122,.9095,-1.1805;-.4524,.0685,-.2118;-1.1527,-1.1463,-.3952;-1.199,1.1601,.2288;-2.4953,-1.3125,.2608;-.7051,-1.9755,-.9532;-2.7163,1.2139,.1853;-.6915,2.0756,.5525;-3.3851,-.1333,-.1471;-2.3653,-1.3151,1.3601;-2.967,-2.2691,-.0073;-3.0208,1.9755,-.5554;-3.0886,1.5962,1.1526;-3.5582,-.2056,-1.2329;-4.3741,-.1961,.3331; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0189662891 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 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;19;21;3;4;6;7;8;11;12;13;18;20;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.85,-1.1331,.2349;1.0814,.0685,-.4254;1.39,-1.3693,1.2071;1.7832,-2.0433,-.3782;1.9383,1.2747,.0372;1.7975,1.4428,1.1219;1.7213,2.214,-.4897;1.2386,-.0058,-1.5166;3.2923,.6927,-.241;3.3286,-.6601,.3996;3.5848,-.5687,1.471;4.0613,-1.3464,-.0479;3.8274,.9204,-1.1668;-.4497,.0662,-.2059;-1.1479,-1.1472,-.3912;-1.1934,1.1593,.2243;-2.4946,-1.3106,.2541;-.6847,-1.9875,-.9185;-2.7094,1.2109,.1893;-.6854,2.0815,.526;-3.3846,-.1312,-.1481;-2.3689,-1.3179,1.3542;-2.9643,-2.2669,-.0182;-3.0152,1.9779,-.5451;-3.0762,1.5891,1.1604;-3.561,-.1978,-1.2338;-4.3719,-.1943,.3353; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0189946255 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 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;19;21;3;4;6;7;8;11;12;13;18;20;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8424,-1.1323,.2343;1.0737,.0648,-.4214;1.3898,-1.371,1.2092;1.7736,-2.0423,-.3788;1.9335,1.272,.0277;1.7871,1.4522,1.1102;1.7149,2.2063,-.5076;1.222,-.0157,-1.5143;3.2971,.7016,-.2312;3.3222,-.6595,.3932;3.5821,-.5815,1.465;4.0516,-1.3447,-.0616;3.8473,.9381,-1.1459;-.4477,.0632,-.1991;-1.1429,-1.1497,-.3853;-1.1881,1.1599,.219;-2.4946,-1.31,.2467;-.6649,-1.9989,-.8827;-2.7021,1.2088,.1941;-.6787,2.087,.5008;-3.3827,-.1284,-.1495;-2.375,-1.3238,1.3477;-2.9635,-2.2649,-.0319;-3.0122,1.9824,-.5316;-3.0622,1.5801,1.1706;-3.5627,-.1884,-1.235;-4.3684,-.1915,.3372; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0190137424 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 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;19;21;3;4;6;7;8;11;12;13;18;20;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8363,-1.1321,.2342;1.069,.0612,-.4197;1.3882,-1.3699,1.2114;1.7649,-2.043,-.3772;1.9282,1.2712,.0184;1.7737,1.4643,1.098;1.7089,2.1994,-.5276;1.2102,-.0243,-1.5138;3.2985,.7091,-.2215;3.3162,-.6598,.3871;3.5825,-.5958,1.4584;4.0421,-1.3422,-.0779;3.8718,.962,-1.118;-.4462,.0598,-.1927;-1.1381,-1.1533,-.3776;-1.1832,1.1614,.2134;-2.4955,-1.3106,.2392;-.6472,-2.0104,-.8471;-2.6953,1.208,.1996;-.6719,2.0923,.4777;-3.3797,-.1249,-.1512;-2.3841,-1.3331,1.3413;-2.9649,-2.2628,-.0482;-3.0116,1.9888,-.5156;-3.0483,1.5697,1.1826;-3.5619,-.1778,-1.2367;-4.3644,-.1881,.3373; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0190252061 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 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;19;21;3;4;6;7;8;11;12;13;18;20;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8317,-1.1321,.2345;1.0655,.0579,-.42;1.3859,-1.3663,1.2137;1.7577,-2.045,-.3736;1.9225,1.2716,.0092;1.7583,1.478,1.0855;1.704,2.1932,-.5484;1.2021,-.0319,-1.5145;3.2977,.7153,-.2119;3.3113,-.6607,.3813;3.5862,-.611,1.4516;4.0334,-1.339,-.0958;3.899,.9904,-1.084;-.4445,.0563,-.1878;-1.1336,-1.1578,-.3683;-1.1786,1.1632,.2074;-2.4974,-1.3121,.2323;-.6334,-2.0201,-.8149;-2.6892,1.2081,.2057;-.6651,2.096,.4583;-3.3759,-.121,-.1532;-2.3959,-1.3451,1.3354;-2.9677,-2.2605,-.0662;-3.0129,1.9964,-.4979;-3.0344,1.5587,1.1958;-3.5581,-.1666,-1.2391;-4.3608,-.184,.3348; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0190266862 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 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;19;21;3;4;6;7;8;11;12;13;18;20;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8283,-1.132,.2349;1.0648,.055,-.4216;1.3861,-1.3617,1.2172;1.7513,-2.0476,-.3687;1.9166,1.2725,.0008;1.7443,1.4902,1.0735;1.7005,2.1882,-.5674;1.2005,-.0391,-1.5156;3.2954,.7206,-.2026;3.3074,-.6619,.3755;3.5907,-.6264,1.4444;4.0263,-1.3355,-.1137;3.9276,1.0197,-1.0456;-.4447,.0529,-.1843;-1.13,-1.1622,-.3586;-1.1746,1.165,.2018;-2.5,-1.314,.2261;-.6184,-2.0344,-.7794;-2.684,1.2085,.2126;-.6586,2.103,.4354;-3.372,-.1169,-.1554;-2.4089,-1.3583,1.3297;-2.9716,-2.2579,-.0849;-3.0141,2.0042,-.4794;-3.0222,1.5475,1.2094;-3.5516,-.1551,-1.242;-4.3584,-.1798,.3295; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0190399291 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 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;19;21;3;4;6;7;8;11;12;13;18;20;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8264,-1.1317,.2368;1.0575,.0517,-.4232;1.3804,-1.3539,1.2183;1.7468,-2.0504,-.3617;1.9118,1.2733,-.0076;1.7232,1.5078,1.0611;1.6961,2.181,-.5897;1.1845,-.0452,-1.517;3.2944,.7251,-.194;3.3051,-.663,.3712;3.6028,-.6424,1.4375;4.0176,-1.3315,-.1347;3.9522,1.0521,-1.0044;-.4394,.05,-.1827;-1.1266,-1.1674,-.348;-1.1707,1.1668,.1952;-2.5028,-1.3157,.2214;-.6218,-2.0274,-.7692;-2.679,1.2092,.2184;-.6529,2.0947,.4333;-3.3679,-.1131,-.1579;-2.4244,-1.3719,1.3259;-2.9748,-2.2552,-.1027;-3.0201,2.0126,-.4598;-3.0062,1.5348,1.2236;-3.5434,-.1448,-1.2456;-4.3559,-.1746,.3234; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0190182031 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 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;19;21;3;4;6;7;8;11;12;13;18;20;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8245,-1.1311,.237;1.0657,.0503,-.4258;1.3866,-1.3481,1.2252;1.742,-2.0541,-.3546;1.9076,1.274,-.0131;1.7154,1.5154,1.0499;1.6968,2.1764,-.6048;1.1986,-.0531,-1.5195;3.2905,.7275,-.1881;3.3038,-.6641,.3667;3.6079,-.6566,1.4302;4.0127,-1.3284,-.1506;3.9827,1.0788,-.9633;-.4473,.0477,-.1805;-1.1264,-1.1677,-.3433;-1.1687,1.1668,.1929;-2.5052,-1.317,.2181;-.5938,-2.0639,-.7245;-2.6764,1.2093,.2237;-.6468,2.1124,.4042;-3.3657,-.1101,-.1593;-2.4361,-1.3836,1.3218;-2.9786,-2.2516,-.1188;-3.0202,2.0198,-.4425;-2.9976,1.5233,1.235;-3.5344,-.1353,-1.2482;-4.3569,-.1709,.3153; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0190211636 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 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;19;21;3;4;6;7;8;11;12;13;18;20;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8236,-1.1305,.2388;1.0575,.0476,-.4272;1.3891,-1.3407,1.2294;1.7353,-2.056,-.348;1.9038,1.2747,-.0203;1.7037,1.5267,1.0409;1.6954,2.1725,-.62;1.198,-.0593,-1.5214;3.2901,.7315,-.1804;3.3024,-.6654,.3615;3.6149,-.6718,1.4236;4.0071,-1.3244,-.1684;4.0066,1.1061,-.9189;-.4406,.0454,-.1804;-1.1224,-1.1749,-.3321;-1.1665,1.1692,.1865;-2.5088,-1.3184,.2137;-.6071,-2.0451,-.718;-2.6732,1.2093,.2307;-.6445,2.1139,.3852;-3.363,-.1065,-.1619;-2.4484,-1.3952,1.3177;-2.9825,-2.2487,-.1342;-3.0224,2.0272,-.4245;-2.9882,1.5116,1.2475;-3.5263,-.1256,-1.2519;-4.3571,-.1674,.307; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0190205504 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 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;19;21;3;4;6;7;8;11;12;13;18;20;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8229,-1.1296,.2416;1.0593,.0449,-.43;1.3861,-1.3306,1.2316;1.7329,-2.0594,-.3379;1.9001,1.2754,-.0275;1.6876,1.5413,1.0296;1.6934,2.1668,-.6379;1.1779,-.0623,-1.519;3.288,.7341,-.1733;3.3022,-.6667,.3566;3.6299,-.6859,1.4142;4.0005,-1.321,-.1886;4.0307,1.1383,-.8687;-.4415,.0431,-.1804;-1.1238,-1.1756,-.325;-1.164,1.1708,.18;-2.5121,-1.3198,.2102;-.5853,-2.0717,-.6835;-2.6695,1.2097,.237;-.6443,2.0949,.393;-3.3595,-.1032,-.1645;-2.4632,-1.4059,1.3143;-2.9854,-2.2463,-.1481;-3.0303,2.0332,-.4048;-2.9755,1.4986,1.2608;-3.5159,-.1172,-1.2556;-4.3565,-.1628,.2981; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0190111148 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 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;19;21;3;4;6;7;8;11;12;13;18;20;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.822,-1.1283,.243;1.0597,.043,-.4323;1.3898,-1.322,1.2379;1.7288,-2.0626,-.3287;1.8962,1.2762,-.0342;1.6764,1.5494,1.018;1.6939,2.1624,-.6534;1.1911,-.0721,-1.5253;3.2856,.737,-.1661;3.3019,-.6679,.3514;3.6409,-.7001,1.4051;3.9942,-1.3179,-.2075;4.0534,1.1648,-.8193;-.4449,.0403,-.1788;-1.1201,-1.1807,-.3162;-1.162,1.1694,.1778;-2.5153,-1.3208,.2067;-.5963,-2.061,-.6736;-2.6667,1.2093,.2432;-.6324,2.1263,.3513;-3.3569,-.0994,-.1675;-2.4759,-1.4142,1.3102;-2.9889,-2.2435,-.1615;-3.0318,2.0398,-.3865;-2.9648,1.4861,1.273;-3.5061,-.1074,-1.2598;-4.357,-.1586,.2883; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0190099445 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 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;19;21;3;4;6;7;8;11;12;13;18;20;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8203,-1.1276,.2459;1.0562,.0385,-.4345;1.3926,-1.3149,1.2449;1.728,-2.0648,-.3207;1.9037,1.2771,-.0379;1.6445,1.5535,1.014;1.702,2.1618,-.6603;1.1971,-.0816,-1.5289;3.2702,.7329,-.1641;3.3025,-.6627,.3455;3.6444,-.7211,1.4048;3.9977,-1.3062,-.22;4.0734,1.1941,-.7602;-.4446,.0357,-.1783;-1.1169,-1.1802,-.3103;-1.1591,1.1745,.1735;-2.5155,-1.3214,.2039;-.5886,-2.0689,-.6609;-2.6633,1.2088,.2473;-.6348,2.1161,.3463;-3.3553,-.0977,-.1689;-2.4884,-1.4209,1.3092;-2.9886,-2.2416,-.1725;-3.0353,2.0469,-.3697;-2.9569,1.4757,1.2825;-3.4977,-.1001,-1.2623;-4.3579,-.1557,.2816; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0190087785 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 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;19;21;3;4;6;7;8;11;12;13;18;20;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8213,-1.1267,.2472;1.0576,.0371,-.438;1.3959,-1.3026,1.2483;1.7232,-2.0699,-.3093;1.8894,1.2758,-.0452;1.6392,1.5553,1.001;1.7058,2.1611,-.6717;1.1833,-.0849,-1.5266;3.2791,.7397,-.1575;3.3012,-.669,.3425;3.6519,-.7243,1.3901;3.9952,-1.3007,-.2362;4.085,1.2204,-.7078;-.4399,.0361,-.1798;-1.1192,-1.184,-.3031;-1.1592,1.1734,.1686;-2.5194,-1.3214,.2021;-.5784,-2.0785,-.6381;-2.6614,1.2099,.2532;-.6337,2.1072,.3477;-3.3525,-.0942,-.1713;-2.4965,-1.4272,1.3052;-2.9906,-2.2389,-.1815;-3.0385,2.0517,-.3535;-2.9491,1.4649,1.2917;-3.4892,-.0934,-1.2651;-4.3576,-.1516,.2736; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0187956752 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 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;19;21;3;4;6;7;8;11;12;13;18;20;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8977,-1.1526,.2536;1.4557,.0938,-.5213;1.3052,-1.3307,1.166;1.8335,-2.0538,-.37;1.9452,1.35,.1223;1.7608,1.4592,1.2007;1.7189,2.2592,-.4414;1.1912,.0656,-1.5811;3.1137,.5893,-.3334;3.3536,-.6785,.4527;3.6635,-.5267,1.5015;4.0877,-1.3393,-.0269;3.7243,.9176,-1.1771;-.6335,.0699,-.2005;-1.1588,-1.1537,-.4004;-1.2238,1.1844,.2434;-2.4897,-1.3299,.297;-.841,-1.8342,-1.197;-2.741,1.238,.1524;-.7059,1.9665,.8061;-3.3758,-.1379,-.1462;-2.3746,-1.3192,1.3944;-2.9707,-2.2827,.0287;-3.0953,1.9801,-.5841;-3.0913,1.6064,1.1331;-3.5477,-.2358,-1.2304;-4.3664,-.1979,.3334; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0188002272 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 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;19;21;3;4;6;7;8;11;12;13;18;20;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8978,-1.1531,.2548;1.4821,.095,-.5267;1.3011,-1.3305,1.1648;1.8341,-2.0536,-.3701;1.9434,1.3533,.1265;1.7591,1.4629,1.2043;1.7172,2.2602,-.4407;1.1692,.0688,-1.574;3.103,.5842,-.3383;3.3539,-.679,.4546;3.6665,-.5259,1.5021;4.0872,-1.3391,-.0272;3.7206,.9196,-1.1743;-.6509,.0687,-.198;-1.1558,-1.1526,-.4007;-1.2217,1.1851,.243;-2.4884,-1.3304,.2995;-.8513,-1.8221,-1.2121;-2.7415,1.239,.1493;-.7078,1.9541,.8271;-3.3752,-.138,-.1462;-2.3766,-1.3198,1.3967;-2.9681,-2.2834,.029;-3.1009,1.9804,-.5849;-3.0852,1.6055,1.1329;-3.5475,-.237,-1.2303;-4.3656,-.1979,.3341; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0188021832 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 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;19;21;3;4;6;7;8;11;12;13;18;20;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.898,-1.1538,.2562;1.5094,.096,-.533;1.2974,-1.3286,1.1635;1.8346,-2.0541,-.3693;1.941,1.3568,.1314;1.7576,1.466,1.2089;1.7153,2.2616,-.4391;1.1511,.0743,-1.5653;3.0933,.5785,-.3442;3.3545,-.6795,.4568;3.6697,-.5239,1.5028;4.0871,-1.3392,-.0269;3.7198,.9239,-1.1697;-.6673,.0678,-.1955;-1.1548,-1.1531,-.4015;-1.2211,1.1873,.2436;-2.4874,-1.3312,.3018;-.8593,-1.8108,-1.2253;-2.7421,1.2403,.1462;-.7082,1.942,.8458;-3.3744,-.1382,-.1462;-2.3766,-1.3206,1.3989;-2.9665,-2.2841,.0303;-3.1053,1.9812,-.5862;-3.0815,1.6051,1.1319;-3.5472,-.239,-1.23;-4.3644,-.1976,.3348; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0187999386 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 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;19;21;3;4;6;7;8;11;12;13;18;20;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8983,-1.1544,.2576;1.5379,.0969,-.5404;1.2937,-1.3247,1.1626;1.8351,-2.0555,-.3671;1.9387,1.3603,.1368;1.7561,1.4675,1.2142;1.7133,2.2634,-.4362;1.1361,.0809,-1.5566;3.0847,.5728,-.3508;3.3555,-.68,.4593;3.6729,-.521,1.5037;4.0874,-1.3398,-.0255;3.7216,.9299,-1.1637;-.6823,.0673,-.1933;-1.1559,-1.1548,-.403;-1.2223,1.1903,.2451;-2.487,-1.3323,.3038;-.8643,-1.8028,-1.2351;-2.743,1.242,.1438;-.7078,1.933,.8597;-3.3736,-.1387,-.1461;-2.375,-1.3216,1.4007;-2.9666,-2.2849,.0327;-3.1081,1.982,-.5882;-3.0815,1.6056,1.1302;-3.5469,-.2414,-1.2297;-4.3634,-.197,.3353; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0187950405 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 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;19;21;3;4;6;7;8;11;12;13;18;20;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8989,-1.1548,.2591;1.566,.0975,-.5487;1.2893,-1.3182,1.1614;1.8357,-2.0577,-.3633;1.9368,1.3631,.1424;1.755,1.467,1.2199;1.711,2.2654,-.4317;1.1228,.0883,-1.5471;3.078,.5675,-.3577;3.3571,-.6803,.4619;3.6765,-.5168,1.5048;4.0884,-1.3409,-.023;3.7249,.937,-1.1568;-.6976,.0667,-.1912;-1.1577,-1.1563,-.4047;-1.224,1.1932,.2469;-2.4872,-1.3337,.3061;-.8706,-1.7946,-1.246;-2.7446,1.244,.1413;-.7081,1.9236,.8753;-3.3729,-.1392,-.1458;-2.3732,-1.3226,1.4026;-2.9677,-2.2861,.036;-3.1115,1.9826,-.5912;-3.0825,1.6071,1.1279;-3.5463,-.2444,-1.2291;-4.3627,-.1965,.3357; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0187865365 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 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;19;21;3;4;6;7;8;11;12;13;18;20;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9001,-1.1547,.2602;1.5937,.0977,-.5582;1.2853,-1.3087,1.1603;1.8363,-2.061,-.3576;1.9358,1.3649,.1481;1.7546,1.4619,1.2258;1.7089,2.2674,-.425;1.1176,.095,-1.5406;3.0738,.563,-.3644;3.3595,-.6803,.4648;3.6796,-.5118,1.5062;4.0904,-1.3424,-.019;3.7308,.9445,-1.15;-.7139,.0663,-.189;-1.1607,-1.1578,-.4071;-1.2267,1.1962,.2497;-2.488,-1.3355,.3085;-.8759,-1.7889,-1.2538;-2.747,1.2464,.139;-.7092,1.9167,.8867;-3.3727,-.1398,-.1452;-2.3708,-1.3236,1.4044;-2.9704,-2.2875,.0399;-3.1143,1.9829,-.5951;-3.0865,1.6098,1.1249;-3.5457,-.2474,-1.2283;-4.3628,-.196,.3358; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0187698972 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 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;19;21;3;4;6;7;8;11;12;13;18;20;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9022,-1.1538,.2611;1.6161,.0964,-.5686;1.279,-1.2917,1.1579;1.8382,-2.067,-.3467;1.9365,1.3642,.1525;1.7548,1.4522,1.232;1.7061,2.2699,-.4146;1.1039,.1049,-1.5332;3.0765,.5602,-.3701;3.3633,-.6797,.4681;3.6848,-.5032,1.5081;4.0941,-1.345,-.0117;3.7416,.9559,-1.1405;-.7293,.0661,-.1872;-1.1654,-1.1597,-.4099;-1.2307,1.1993,.2526;-2.4896,-1.3375,.3117;-.8902,-1.7746,-1.2737;-2.7504,1.2494,.1356;-.712,1.9002,.9144;-3.373,-.1407,-.1443;-2.368,-1.3246,1.4076;-2.9737,-2.2897,.0471;-3.12,1.9817,-.6025;-3.0916,1.6152,1.1194;-3.545,-.2532,-1.2271;-4.3633,-.1951,.3362; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0187481255 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 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;19;21;3;4;6;7;8;11;12;13;18;20;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9055,-1.152,.2609;1.639,.0962,-.5798;1.2806,-1.2774,1.1579;1.8393,-2.0713,-.3376;1.9391,1.3618,.1572;1.7572,1.4332,1.2359;1.7076,2.2708,-.4031;1.1293,.1044,-1.5408;3.0793,.559,-.3739;3.3674,-.6788,.4707;3.6844,-.4992,1.5107;4.0985,-1.3468,-.005;3.7546,.9611,-1.1349;-.7462,.0659,-.1855;-1.171,-1.1597,-.4137;-1.2358,1.2009,.2578;-2.4924,-1.3397,.3141;-.8896,-1.7803,-1.2668;-2.7556,1.2519,.1342;-.7157,1.9065,.9048;-3.3751,-.1415,-.1426;-2.3653,-1.3252,1.4084;-2.9806,-2.2904,.051;-3.1184,1.9805,-.6092;-3.1052,1.6215,1.1144;-3.5461,-.2547,-1.2254;-4.3668,-.1955,.3357; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0187110521 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 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;19;21;3;4;6;7;8;11;12;13;18;20;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9106,-1.1491,.2596;1.6522,.0937,-.591;1.2781,-1.2541,1.1542;1.8436,-2.0783,-.3235;1.944,1.3561,.1587;1.7585,1.4101,1.2397;1.7096,2.2735,-.3871;1.1272,.1104,-1.547;3.0929,.5601,-.3747;3.3736,-.6772,.4739;3.6885,-.4921,1.5143;4.1054,-1.3493,.0047;3.7723,.9718,-1.1244;-.7576,.0667,-.1846;-1.1788,-1.1609,-.4165;-1.2434,1.2028,.2616;-2.4967,-1.3415,.3174;-.9044,-1.7705,-1.2827;-2.7621,1.2548,.1314;-.7216,1.8961,.9261;-3.3788,-.1426,-.1403;-2.364,-1.3264,1.4117;-2.9871,-2.2924,.0587;-3.1233,1.9766,-.6209;-3.118,1.6317,1.106;-3.5489,-.2604,-1.2228;-4.3711,-.1956,.337; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0186683787 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 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;19;21;3;4;6;7;8;11;12;13;18;20;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9172,-1.146,.2584;1.6716,.0932,-.6016;1.2806,-1.2428,1.1501;1.8499,-2.0797,-.3169;1.9499,1.3508,.1598;1.7588,1.3975,1.2387;1.7166,2.2713,-.3812;1.1394,.11,-1.5539;3.1021,.5597,-.375;3.3806,-.6756,.4778;3.692,-.4902,1.5186;4.1114,-1.3501,.0107;3.7883,.979,-1.1148;-.7699,.067,-.1837;-1.1873,-1.1592,-.4197;-1.2516,1.2025,.2666;-2.5021,-1.3427,.3204;-.9156,-1.7656,-1.2881;-2.77,1.2566,.1286;-.73,1.8916,.9341;-3.3849,-.1438,-.1377;-2.3655,-1.3263,1.4136;-2.9921,-2.2937,.0626;-3.1262,1.9736,-.6297;-3.1285,1.6392,1.1;-3.5551,-.2638,-1.2199;-4.3769,-.1963,.3398; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0186146362 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 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;19;21;3;4;6;7;8;11;12;13;18;20;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9251,-1.1436,.2558;1.6846,.0915,-.6108;1.2827,-1.2288,1.1453;1.8581,-2.0832,-.31;1.9569,1.3458,.1589;1.7592,1.3812,1.2379;1.7244,2.2709,-.3743;1.1608,.1097,-1.5648;3.116,.5612,-.373;3.3884,-.6744,.4812;3.6963,-.4873,1.5231;4.1198,-1.3513,.0185;3.8072,.9865,-1.1042;-.7789,.0682,-.1834;-1.1969,-1.1581,-.4225;-1.2608,1.2022,.2712;-2.5084,-1.3435,.3228;-.9275,-1.7618,-1.2935;-2.7785,1.258,.1265;-.7395,1.8882,.9425;-3.3924,-.1448,-.1347;-2.3668,-1.3261,1.4155;-2.9999,-2.2947,.0679;-3.1294,1.9697,-.6395;-3.1436,1.6478,1.0924;-3.5646,-.2678,-1.2162;-4.3837,-.1969,.3445; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0185598095 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 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;19;21;3;4;6;7;8;11;12;13;18;20;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9333,-1.142,.2532;1.7034,.0911,-.6193;1.287,-1.2216,1.1396;1.8683,-2.0846,-.3074;1.9634,1.3424,.1578;1.7596,1.3718,1.2352;1.7341,2.2701,-.3719;1.1622,.1104,-1.5722;3.1264,.5609,-.3713;3.3964,-.6735,.4853;3.7001,-.4872,1.5283;4.1286,-1.3513,.0251;3.8248,.9918,-1.093;-.7873,.0689,-.1827;-1.206,-1.1557,-.4249;-1.2699,1.2011,.2754;-2.5151,-1.3437,.3246;-.9378,-1.7593,-1.2953;-2.7873,1.2586,.1244;-.7504,1.8867,.9469;-3.4012,-.1459,-.1316;-2.3703,-1.3257,1.4166;-3.0064,-2.2952,.0711;-3.1328,1.9654,-.6483;-3.1568,1.6556,1.0857;-3.5772,-.2708,-1.2122;-4.3908,-.1979,.3509; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0184950508 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 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;19;21;3;4;6;7;8;11;12;13;18;20;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.942,-1.1409,.2501;1.7123,.0897,-.6264;1.2902,-1.2136,1.1331;1.8797,-2.0869,-.3051;1.9709,1.3391,.1557;1.7596,1.3617,1.2321;1.7444,2.2699,-.3699;1.2038,.1073,-1.5811;3.1394,.5622,-.3682;3.4043,-.6729,.4886;3.7048,-.4852,1.5329;4.1391,-1.3513,.033;3.8438,.9988,-1.0806;-.7937,.07,-.1832;-1.215,-1.154,-.4269;-1.2789,1.2002,.279;-2.5215,-1.3439,.3267;-.9543,-1.7519,-1.3063;-2.7957,1.2594,.1218;-.7622,1.8803,.9631;-3.4098,-.1468,-.1279;-2.3738,-1.3248,1.4184;-3.0138,-2.2958,.076;-3.1372,1.9598,-.6588;-3.1712,1.6648,1.077;-3.5931,-.2753,-1.2069;-4.3969,-.1984,.3605; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0184419283 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 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;19;21;3;4;6;7;8;11;12;13;18;20;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9504,-1.1406,.2467;1.7305,.0892,-.6332;1.2946,-1.2107,1.1272;1.89,-2.0883,-.306;1.9771,1.337,.1536;1.7596,1.3555,1.2288;1.7534,2.2695,-.3701;1.1991,.1082,-1.5921;3.1505,.5628,-.365;3.4117,-.6724,.4926;3.7067,-.4862,1.5384;4.1478,-1.3508,.0392;3.8565,.9995,-1.0736;-.8007,.0711,-.1822;-1.2239,-1.1515,-.4297;-1.2878,1.1988,.2833;-2.5284,-1.3437,.3276;-.9606,-1.7529,-1.3023;-2.8042,1.2595,.1198;-.7728,1.8822,.9593;-3.4193,-.1478,-.1241;-2.3764,-1.3241,1.4186;-3.0203,-2.2961,.0783;-3.1387,1.9555,-.6674;-3.1841,1.6724,1.0702;-3.6082,-.2779,-1.2019;-4.4033,-.1992,.3699; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0183754237 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 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;19;21;3;4;6;7;8;11;12;13;18;20;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9604,-1.1405,.2426;1.7425,.0885,-.6392;1.2995,-1.211,1.1188;1.904,-2.0885,-.3097;1.9849,1.3352,.151;1.7601,1.3536,1.2245;1.764,2.2681,-.373;1.2228,.1069,-1.5968;3.1621,.5628,-.362;3.4205,-.6721,.4971;3.7104,-.4865,1.5446;4.1586,-1.3501,.0466;3.8786,1.008,-1.0598;-.8071,.072,-.1824;-1.2331,-1.1492,-.4311;-1.2975,1.198,.286;-2.5355,-1.3437,.3289;-.9716,-1.7487,-1.3074;-2.8133,1.2599,.1173;-.7836,1.8784,.9702;-3.4294,-.1487,-.1199;-2.381,-1.3247,1.4193;-3.0267,-2.2966,.08;-3.1435,1.9511,-.6757;-3.1956,1.6796,1.0633;-3.6256,-.281,-1.1961;-4.4101,-.1998,.3809; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0183133108 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 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;19;21;3;4;6;7;8;11;12;13;18;20;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9703,-1.1411,.2386;1.7577,.0877,-.6445;1.3041,-1.2107,1.1118;1.9167,-2.0899,-.313;1.9927,1.3338,.1483;1.7621,1.3498,1.2209;1.773,2.2674,-.3752;1.2377,.1062,-1.6036;3.1753,.5645,-.3578;3.4286,-.6717,.5013;3.7127,-.4861,1.5501;4.1694,-1.3492,.0542;3.8825,1.0005,-1.0604;-.8144,.0733,-.1821;-1.2424,-1.1471,-.4333;-1.307,1.1969,.2892;-2.5431,-1.3437,.3298;-.9813,-1.7466,-1.3097;-2.8226,1.2601,.1154;-.7943,1.8776,.9722;-3.4396,-.1495,-.1159;-2.3854,-1.3252,1.4198;-3.0337,-2.2971,.0815;-3.1484,1.9473,-.6829;-3.2074,1.6862,1.0576;-3.6408,-.2836,-1.1909;-4.4175,-.2003,.39; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0182430080 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 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;19;21;3;4;6;7;8;11;12;13;18;20;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9802,-1.1418,.2346;1.7702,.0866,-.649;1.3099,-1.2127,1.1036;1.9329,-2.0907,-.3174;2.0006,1.3325,.1459;1.7642,1.3473,1.2172;1.7844,2.2666,-.3781;1.2518,.1059,-1.6101;3.1844,.5631,-.3569;3.4367,-.6708,.5055;3.7149,-.4841,1.5561;4.1815,-1.3478,.064;3.92,1.0212,-1.037;-.8196,.0744,-.182;-1.2515,-1.1448,-.4349;-1.3164,1.1962,.2917;-2.5503,-1.3437,.3302;-.9909,-1.745,-1.31;-2.8313,1.2603,.1137;-.8062,1.877,.9759;-3.4495,-.1502,-.1117;-2.3903,-1.3258,1.4199;-3.0415,-2.2971,.0829;-3.153,1.9417,-.6913;-3.2214,1.6942,1.0502;-3.6602,-.2864,-1.1846;-4.4236,-.2008,.4021; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0181845336 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 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;19;21;3;4;6;7;8;11;12;13;18;20;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9896,-1.143,.2301;1.7834,.0862,-.6546;1.3141,-1.2164,1.0954;1.9469,-2.091,-.3236;2.0077,1.3312,.1432;1.7659,1.346,1.2132;1.7937,2.2654,-.3814;1.2686,.1047,-1.616;3.1982,.5659,-.3513;3.4442,-.6705,.5097;3.7159,-.4843,1.5618;4.1919,-1.3464,.0717;3.9154,1.0073,-1.0402;-.8275,.0752,-.1822;-1.2597,-1.1428,-.4362;-1.325,1.1956,.2937;-2.5573,-1.3438,.3312;-1,-1.7424,-1.3127;-2.8397,1.2607,.1115;-.8158,1.8739,.9839;-3.4591,-.1508,-.1073;-2.3953,-1.327,1.4204;-3.0476,-2.2973,.0832;-3.1576,1.9379,-.6984;-3.231,1.7007,1.0444;-3.6774,-.2887,-1.1785;-4.4292,-.2011,.4138; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0181147586 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 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;19;21;3;4;6;7;8;11;12;13;18;20;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0005,-1.1439,.2257;1.798,.0855,-.6584;1.3192,-1.219,1.0867;1.9627,-2.0918,-.3289;2.0162,1.3305,.1409;1.7688,1.3437,1.2098;1.8036,2.2651,-.384;1.2849,.1047,-1.6218;3.2074,.5645,-.35;3.4527,-.6696,.5147;3.7175,-.4824,1.5685;4.204,-1.3447,.0816;3.937,1.0144,-1.0303;-.8342,.0769,-.1816;-1.2688,-1.1411,-.4383;-1.3347,1.1949,.2962;-2.5649,-1.3439,.3314;-1.0105,-1.739,-1.3169;-2.8489,1.261,.1098;-.8273,1.874,.9837;-3.4695,-.1515,-.1027;-2.4,-1.3286,1.4203;-3.0549,-2.2978,.0837;-3.1626,1.9334,-.7056;-3.2428,1.7076,1.0383;-3.6944,-.2911,-1.1721;-4.436,-.2014,.4246; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0180492922 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 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;19;21;3;4;6;7;8;11;12;13;18;20;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0108,-1.1453,.2214;1.8104,.084,-.6634;1.3256,-1.2224,1.0789;1.9772,-2.0929,-.334;2.0243,1.3288,.1379;1.7712,1.3424,1.2056;1.8127,2.2634,-.3873;1.2987,.1032,-1.6279;3.222,.567,-.3456;3.4609,-.669,.5186;3.7194,-.4819,1.5738;4.2147,-1.3437,.0894;3.9519,1.0168,-1.0223;-.8423,.0773,-.1823;-1.2783,-1.1387,-.4396;-1.3443,1.1949,.2976;-2.5727,-1.3441,.3322;-1.0158,-1.7401,-1.3121;-2.8582,1.2614,.1085;-.8367,1.872,.9903;-3.4795,-.152,-.0985;-2.405,-1.3302,1.4205;-3.0619,-2.2981,.0839;-3.169,1.9303,-.7105;-3.2532,1.7127,1.034;-3.7094,-.2929,-1.1666;-4.443,-.2017,.4338; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0179775094 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 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;19;21;3;4;6;7;8;11;12;13;18;20;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0219,-1.1463,.2172;1.8263,.0842,-.6675;1.3306,-1.2249,1.07;1.9939,-2.0932,-.3396;2.0329,1.3285,.1361;1.7752,1.3399,1.2025;1.8236,2.2631,-.3898;1.3165,.1036,-1.6321;3.2301,.5652,-.3442;3.4696,-.6682,.5236;3.7212,-.4795,1.5803;4.2278,-1.3415,.0997;3.9647,1.0166,-1.0155;-.8489,.0793,-.1817;-1.2869,-1.1376,-.4409;-1.3537,1.194,.2996;-2.5804,-1.3442,.3325;-1.0313,-1.7332,-1.3244;-2.8675,1.2615,.1071;-.8487,1.8726,.9886;-3.49,-.1526,-.0942;-2.4112,-1.3314,1.4206;-3.0698,-2.2983,.0843;-3.1748,1.9254,-.7178;-3.2657,1.7198,1.0282;-3.7282,-.295,-1.1605;-4.4498,-.2023,.4453; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0179105361 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 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;19;21;3;4;6;7;8;11;12;13;18;20;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0322,-1.1478,.2125;1.8361,.0822,-.6717;1.3371,-1.2302,1.0615;2.0105,-2.0941,-.3457;2.041,1.3263,.1331;1.778,1.3378,1.1986;1.8335,2.2616,-.3924;1.3311,.1023,-1.6397;3.2453,.568,-.3396;3.4775,-.6673,.5274;3.722,-.4781,1.5858;4.2393,-1.34,.1091;3.983,1.0211,-1.0064;-.8563,.0794,-.1828;-1.2966,-1.1348,-.4429;-1.3632,1.1944,.3005;-2.588,-1.3444,.3331;-1.0348,-1.7367,-1.314;-2.8764,1.2618,.1058;-.8578,1.8722,.9944;-3.4997,-.1532,-.0897;-2.4159,-1.3332,1.4208;-3.0771,-2.2985,.0845;-3.1815,1.922,-.7223;-3.2758,1.7247,1.0236;-3.7448,-.2968,-1.154;-4.4558,-.2024,.4561; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0178403535 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 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;19;21;3;4;6;7;8;11;12;13;18;20;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0431,-1.1492,.2082;1.8534,.0825,-.6761;1.3425,-1.2348,1.0526;2.027,-2.0942,-.3524;2.049,1.3263,.1315;1.7811,1.3368,1.1953;1.8435,2.2609,-.3957;1.3497,.1017,-1.6441;3.2531,.5666,-.338;3.4858,-.6666,.5322;3.7236,-.4767,1.5918;4.2511,-1.3379,.1184;3.9947,1.0211,-.9996;-.8639,.0814,-.1824;-1.3047,-1.1339,-.4433;-1.3723,1.1938,.3018;-2.5958,-1.3445,.3333;-1.0474,-1.7319,-1.3235;-2.8856,1.262,.1046;-.8693,1.8711,.9955;-3.51,-.1535,-.0854;-2.4226,-1.335,1.4207;-3.0845,-2.2985,.084;-3.1882,1.918,-.728;-3.2865,1.7305,1.0189;-3.7625,-.2984,-1.1478;-4.4623,-.2026,.467; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0177711335 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 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;19;21;3;4;6;7;8;11;12;13;18;20;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0542,-1.1507,.2032;1.8628,.0806,-.68;1.3487,-1.2382,1.0436;2.0434,-2.0955,-.3579;2.0574,1.3239,.1285;1.7838,1.3338,1.1914;1.8532,2.2597,-.3977;1.3647,.1015,-1.6516;3.268,.569,-.3332;3.4942,-.6657,.5364;3.7246,-.4753,1.5978;4.2632,-1.3361,.1279;4.0113,1.0246,-.9913;-.8708,.0818,-.1832;-1.3146,-1.1317,-.4455;-1.3819,1.1939,.3027;-2.6035,-1.3448,.3342;-1.0567,-1.7299,-1.323;-2.8948,1.2623,.1035;-.8789,1.8736,.9933;-3.5198,-.1541,-.0806;-2.4271,-1.3364,1.4212;-3.092,-2.2989,.085;-3.1942,1.9141,-.7336;-3.2976,1.7365,1.0142;-3.7784,-.3004,-1.1413;-4.4686,-.2029,.4774; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0177007683 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= 244 244 244 244 244 MxSgAt= 27 MxSgA2= 27. 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 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;19;21;3;4;6;7;8;11;12;13;18;20;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0651,-1.1522,.1995;1.8808,.0808,-.6841;1.3552,-1.2439,1.0352;2.0604,-2.0953,-.3646;2.0653,1.324,.1273;1.788,1.3324,1.1886;1.8626,2.259,-.4004;1.3829,.1003,-1.6552;3.2752,.5674,-.3323;3.5024,-.6649,.5411;3.7261,-.4731,1.6034;4.2753,-1.334,.1377;4.0232,1.025,-.985;-.8787,.0834,-.1836;-1.3231,-1.1298,-.4467;-1.391,1.1939,.3031;-2.6112,-1.3446,.3343;-1.064,-1.7306,-1.3209;-2.904,1.2624,.1022;-.8898,1.8682,1.0058;-3.5302,-.1546,-.0764;-2.4331,-1.3378,1.4209;-3.0992,-2.2989,.0847;-3.2026,1.9104,-.7374;-3.307,1.7405,1.0102;-3.7967,-.3022,-1.135;-4.475,-.2029,.489; 1 open 1 0 1 -428.050675772537 -428.093309223718 -0.042633451180 -428.145597097864 -0.052287874146 -428.154379400193 -0.008782302329 -428.156583498987 -0.002204098794 -428.158203688822 -0.001620189835 -428.158645600435 -0.000441911613 -428.158846449103 -0.000200848668 -428.159001139376 -0.000154690273 -428.159120840166 -0.000119700790 -428.159165195771 -0.000044355605 -428.159182793827 -0.000017598056 -428.159188581895 -0.000005788068 -428.159189932639 -0.000001350744 -428.159137654369 0.000052278270 -428.159137957868 -0.000000303498 -428.159137983527 -0.000000025659 -428.159137991709 -0.000000008182 -428.159137998389 -0.000000006681 -428.159138001645 -0.000000003256 -428.159138003742 -0.000000002097 -428.159138005659 -0.000000001916 -428.159138007316 -0.000000001657 -428.159138008323 -0.000000001008 -428.159138008651 -0.000000000328 -428.159138008736 -0.000000000085 -428.159138008757 -0.000000000021 -428.159138008751 0.000000000005 -428.159138009 28 0.3934 4.229409365174e+02 -2.179634810698e+03 7.331849207911e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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. 0.3934 Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111 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. 8124 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1531405725. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 78 vectors produced by pass 0 Test12= 1.88D-14 1.19D-09 XBig12= 2.44D-01 2.15D-01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.88D-14 1.19D-09 XBig12= 1.89D-02 4.23D-02. 78 vectors produced by pass 2 Test12= 1.88D-14 1.19D-09 XBig12= 1.03D-03 8.90D-03. 78 vectors produced by pass 3 Test12= 1.88D-14 1.19D-09 XBig12= 2.02D-05 1.07D-03. 78 vectors produced by pass 4 Test12= 1.88D-14 1.19D-09 XBig12= 1.98D-07 4.65D-05. 78 vectors produced by pass 5 Test12= 1.88D-14 1.19D-09 XBig12= 2.14D-09 3.89D-06. 78 vectors produced by pass 6 Test12= 1.88D-14 1.19D-09 XBig12= 1.93D-11 3.34D-07. 41 vectors produced by pass 7 Test12= 1.88D-14 1.19D-09 XBig12= 1.42D-13 3.08D-08. 2 vectors produced by pass 8 Test12= 1.88D-14 1.19D-09 XBig12= 9.89D-16 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 589 with 84 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 194.519 9.565 137.889 -5.884 9.514 109.630 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 C C H H C H H H C C H H H C C C C H C H C H H H H H H 13 13 1 1 13 1 1 1 13 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 1 1 1 -0.04578 -0.04090 0.00025 0.00079 0.00042 -0.00286 0.00021 -0.00969 -0.07979 0.02045 -0.00566 -0.00088 0.00446 -0.26387 0.08998 0.06745 -0.03166 -0.00847 -0.03255 -0.00804 0.03400 0.00520 -0.00047 0.00573 0.00571 -0.00013 0.00215 -25.73076 -22.98887 0.56928 1.76703 0.23417 -6.38129 0.46708 -21.65704 -44.84920 11.49215 -12.64549 -1.96102 9.97347 -148.32075 50.57510 37.91615 -17.79711 -18.93145 -18.29889 -17.97853 19.11129 11.62522 -1.05904 12.79936 12.76766 -0.29769 4.81536 -9.18137 -8.20300 0.20313 0.63052 0.08356 -2.27700 0.16666 -7.72777 -16.00331 4.10068 -4.51223 -0.69974 3.55878 -52.92453 18.04645 13.52943 -6.35045 -6.75521 -6.52950 -6.41518 6.81938 4.14817 -0.37789 4.56713 4.55582 -0.10622 1.71824 -8.58286 -7.66826 0.18989 0.58942 0.07811 -2.12857 0.15580 -7.22401 -14.96008 3.83337 -4.21808 -0.65413 3.32679 -49.47448 16.87004 12.64747 -5.93648 -6.31485 -6.10385 -5.99699 6.37484 3.87776 -0.35326 4.26941 4.25883 -0.09930 1.60623 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 0.001195 0.143058 0.002044 0.003521 0.000600 0.001104 0.001801 -0.003038 -0.069981 0.002999 0.002554 0.001953 0.001204 -0.270729 0.025693 -0.157439 -0.008216 -0.011444 -0.019979 -0.009589 0.007785 -0.000379 0.002941 0.002223 0.002063 0.000569 0.002074 -0.013056 -0.082257 -0.001548 -0.003976 -0.010651 0.001295 -0.004234 -0.002541 0.054591 -0.000015 -0.000348 -0.004582 0.015824 0.246249 -0.150889 -0.115087 0.006150 -0.006200 0.007228 0.002347 0.004050 0.000020 -0.001107 -0.000293 -0.000304 -0.001727 -0.001128 0.011861 -0.060801 -0.000496 0.000455 0.010050 -0.002399 0.002433 0.005579 0.015391 -0.002983 -0.002206 0.002629 -0.017029 0.024480 0.125196 0.272526 0.002066 0.017644 0.012752 0.007242 -0.011835 0.000359 -0.001834 -0.001930 -0.001759 0.001158 -0.000946 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 -0.009223 0.011097 0.000117 -0.002296 -0.021673 0.000368 0.003198 -0.000623 -0.206365 0.002637 0.000842 0.003027 -0.016719 -0.034760 -0.159618 0.059688 -0.005469 -0.019266 0.005830 0.020592 -0.015879 -0.000782 0.001877 -0.001012 -0.000734 -0.001836 0.000228 0.001289 -0.068033 0.003153 -0.000082 -0.012442 0.004312 -0.001161 0.000827 -0.231863 -0.001183 -0.001067 -0.001468 0.013070 0.051856 0.278374 -0.097876 0.011584 -0.002443 -0.004109 0.009302 0.002885 -0.003475 -0.001147 0.001749 -0.001046 0.002591 -0.001338 0.002978 -0.006637 0.002888 -0.000955 -0.015465 -0.001674 0.000505 -0.004397 -0.170231 0.001806 0.003954 0.001780 0.005850 0.079936 -0.168914 -0.194442 0.001482 0.014804 -0.002618 0.004976 0.000046 -0.000069 -0.002027 0.000125 0.000973 -0.000732 -0.000315 0.4376 0.8927 -0.1081 0.8988 -0.4377 0.0236 0.0262 0.1075 0.9939 -0.0179 0.0057 0.0122 -2.407 0.768 1.639 -0.859 0.274 0.585 -0.803 0.256 0.547 1 C 13 0.1423 0.783 0.6055 0.2581 -0.6199 0.741 0.9556 0.0508 -0.2903 -0.0854 -0.0789 0.1643 -11.456 -10.593 22.05 -4.088 -3.78 7.868 -3.821 -3.534 7.355 2 C 13 -0.3183 -0.6438 0.6958 -0.5981 0.7058 0.3795 0.7355 0.2954 0.6098 -0.0046 -1.0E-4 0.0047 -2.46 -0.051 2.51 -0.878 -0.018 0.896 -0.821 -0.017 0.837 3 H 1 0.2636 0.9483 0.1767 -0.096 -0.1565 0.983 0.9598 -0.2761 0.0497 -0.0048 6.0E-4 0.0042 -2.557 0.328 2.229 -0.912 0.117 0.795 -0.853 0.109 0.743 4 H 1 0.5641 0.7246 0.396 0.7026 -0.6731 0.2309 -0.4339 -0.1479 0.8888 -0.036 0.0173 0.0187 -4.827 2.318 2.509 -1.722 0.827 0.895 -1.61 0.773 0.837 5 C 13 -0.532 0.2243 0.8165 0.3214 0.9456 -0.0504 0.7834 -0.2356 0.5752 -0.0057 0.0015 0.0042 -3.024 0.805 2.219 -1.079 0.287 0.792 -1.009 0.269 0.74 6 H 1 -0.4036 0.9078 -0.1138 0.4837 0.3173 0.8157 0.7766 0.2742 -0.5672 -0.0057 0.0019 0.0038 -3.052 1.035 2.016 -1.089 0.369 0.719 -1.018 0.345 0.673 7 H 1 0.1703 0.9083 0.382 0.9809 -0.1191 -0.154 0.0943 -0.4009 0.9112 -0.0045 -0.0031 0.0076 -2.405 -1.65 4.055 -0.858 -0.589 1.447 -0.802 -0.55 1.352 8 H 1 0.6685 0.4947 0.5554 -0.0514 0.7756 -0.6291 0.742 -0.392 -0.5439 -0.4153 0.2063 0.209 -55.735 27.688 28.047 -19.888 9.88 10.008 -18.591 9.236 9.355 9 C 13 0.3024 -0.5003 0.8113 -0.3941 0.7094 0.5844 0.8679 0.4965 -0.0174 -0.0045 0.0 0.0045 -0.609 0.001 0.608 -0.217 0.0 0.217 -0.203 0.0 0.203 10 C 13 0.1651 -0.6124 0.7731 0.8603 0.4728 0.1908 -0.4824 0.6336 0.6049 -0.0056 0.0028 0.0028 -2.97 1.483 1.487 -1.06 0.529 0.53 -0.991 0.495 0.496 11 H 1 -0.3712 0.8971 -0.2396 0.5981 0.4284 0.6773 0.7103 0.1082 -0.6956 -0.0063 0.0025 0.0039 -3.367 1.312 2.055 -1.201 0.468 0.733 -1.123 0.438 0.685 12 H 1 -0.5291 -0.3071 0.791 0.6329 0.4782 0.609 -0.5653 0.8228 -0.0586 -0.028 0.0011 0.0269 -14.962 0.612 14.349 -5.339 0.219 5.12 -4.991 0.204 4.786 13 H 1 0.9777 0.0925 -0.1883 0.2073 -0.2876 0.9351 -0.0323 0.9533 0.3003 -0.284 0.0114 0.2726 -38.111 1.529 36.582 -13.599 0.545 13.053 -12.712 0.51 12.202 14 C 13 0.4674 0.8826 0.0512 -0.6452 0.3009 0.7023 0.6044 -0.3613 0.71 -0.2452 -0.2029 0.4481 -32.906 -27.227 60.133 -11.742 -9.715 21.457 -10.976 -9.082 20.058 15 C 13 -0.5432 0.8109 0.2178 0.8136 0.4442 0.3752 -0.2075 -0.381 0.901 -0.2073 -0.17 0.3773 -27.817 -22.81 50.627 -9.926 -8.139 18.065 -9.279 -7.608 16.887 16 C 13 0.8243 0.2278 -0.5182 0.0865 0.854 0.513 0.5595 -0.4677 0.6843 -0.017 0.0065 0.0105 -2.283 0.87 1.412 -0.815 0.311 0.504 -0.761 0.29 0.471 17 C 13 0.7026 0.6887 -0.1791 0.6448 -0.5097 0.5696 -0.301 0.5156 0.8022 -0.0297 0.0016 0.0281 -15.85 0.869 14.98 -5.656 0.31 5.345 -5.287 0.29 4.997 18 H 1 0.9767 -0.1886 0.1026 0.1215 0.8795 0.4601 -0.177 -0.4369 0.8819 -0.0215 0.0067 0.0149 -2.89 0.894 1.996 -1.031 0.319 0.712 -0.964 0.298 0.666 19 C 13 0.8098 -0.5692 -0.1427 -0.1992 -0.4954 0.8455 0.5519 0.6563 0.5145 -0.0257 0.0021 0.0236 -13.713 1.139 12.574 -4.893 0.406 4.487 -4.574 0.38 4.194 20 H 1 -0.3906 -0.3621 0.8463 0.5361 0.6579 0.5289 0.7483 -0.6604 0.0628 -0.0132 -0.0089 0.022 -1.769 -1.188 2.958 -0.631 -0.424 1.055 -0.59 -0.396 0.987 21 C 13 0.74 0.1716 0.6503 -0.0375 0.9759 -0.2149 -0.6715 0.1346 0.7286 -0.0036 1.0E-4 0.0035 -1.928 0.035 1.894 -0.688 0.012 0.676 -0.643 0.012 0.632 22 H 1 -0.0605 0.6647 0.7447 -0.5084 0.6215 -0.596 0.859 0.4147 -0.3003 -0.0035 -7.0E-4 0.0042 -1.894 -0.373 2.267 -0.676 -0.133 0.809 -0.632 -0.124 0.756 23 H 1 -0.367 -0.2045 0.9075 0.1731 0.9435 0.2826 0.914 -0.2608 0.3109 -0.0027 -4.0E-4 0.0031 -1.422 -0.235 1.657 -0.508 -0.084 0.591 -0.474 -0.078 0.553 24 H 1 0.1532 -0.3805 0.912 0.3988 0.8682 0.2953 0.9042 -0.3185 -0.2848 -0.0023 -3.0E-4 0.0027 -1.249 -0.165 1.414 -0.446 -0.059 0.505 -0.417 -0.055 0.472 25 H 1 0.5867 0.775 -0.235 -0.4568 0.5562 0.6942 0.6687 -0.2999 0.6803 -0.0029 -0.0011 0.004 -1.544 -0.604 2.149 -0.551 -0.216 0.767 -0.515 -0.202 0.717 26 H 1 2.60413071e-01 3.70727093e-02 -1.16136062e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 6 6 1 1 6 1 1 1 6 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 1 1 1 0.000000487 -0.000000709 -0.000000382 0.000000104 -0.000000053 -0.000000375 -0.000000319 -0.000000264 0.000000221 -0.000000340 0.000000025 0.000000178 0.000000156 -0.000000319 0.000000362 0.000000198 -0.000000223 0.000000119 0.000000219 0.000000036 -0.000000209 -0.000000039 -0.000000161 0.000000052 0.000000186 -0.000000761 -0.000000019 -0.000000680 0.000000008 0.000000103 -0.000000045 -0.000000507 -0.000000040 0.000000005 -0.000000757 -0.000000228 0.000000130 -0.000000445 -0.000000075 0.000000052 0.000000494 0.000000159 -0.000000129 -0.000000248 -0.000000249 0.000000131 -0.000000289 -0.000000240 -0.000000342 0.000000423 -0.000000117 -0.000000329 0.000000266 0.000000137 -0.000000198 0.000000451 -0.000000373 0.000000496 0.000000337 0.000000240 -0.000000408 0.000000225 0.000000691 -0.000000120 0.000000301 0.000000115 -0.000000297 0.000000312 -0.000000028 0.000000380 0.000000362 0.000000245 0.000000230 0.000000406 0.000000072 -0.000000016 0.000000515 -0.000000124 0.000000488 0.000000574 -0.000000236 0.000000761 0.000000323 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 0 1 -428.059889217862 -428.100711441902 -0.040822224040 -428.150352864256 -0.049641422354 -428.157612599202 -0.007259734946 -428.159366641555 -0.001754042352 -428.160414216956 -0.001047575401 -428.160662177332 -0.000247960376 -428.160734610052 -0.000072432720 -428.160771231137 -0.000036621085 -428.160794161606 -0.000022930469 -428.160801521222 -0.000007359615 -428.160804385621 -0.000002864399 -428.160805492208 -0.000001106587 -428.160744762278 0.000060729930 -428.160745038517 -0.000000276238 -428.160745061478 -0.000000022961 -428.160745070017 -0.000000008540 -428.160745079195 -0.000000009178 -428.160745084682 -0.000000005487 -428.160745087870 -0.000000003188 -428.160745088711 -0.000000000841 -428.160745088975 -0.000000000264 -428.160745089085 -0.000000000111 -428.160745089113 -0.000000000028 -428.160745089118 -0.000000000005 -428.160745089 25 0.6350 4.229280489534e+02 -2.179232180945e+03 7.330052266625e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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. 0.6350 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -428.068964902868 -428.108685450062 -0.039720547193 -428.157032665697 -0.048347215636 -428.163315765870 -0.006283100173 -428.164799984392 -0.001484218521 -428.165448137661 -0.000648153269 -428.165581413041 -0.000133275380 -428.165606202146 -0.000024789105 -428.165614474113 -0.000008271966 -428.165617537372 -0.000003063259 -428.165559848014 0.000057689358 -428.165560223154 -0.000000375141 -428.165560286145 -0.000000062991 -428.165560314437 -0.000000028292 -428.165560348556 -0.000000034119 -428.165560360430 -0.000000011874 -428.165560363324 -0.000000002894 -428.165560363588 -0.000000000264 -428.165560363639 -0.000000000052 -428.165560363662 -0.000000000022 -428.165560363672 -0.000000000010 -428.165560364 21 0.8031 4.229092372057e+02 -2.178866144803e+03 7.328434846687e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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. 0.8031 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -428.077746963036 -428.116977194019 -0.039230230983 -428.165135780231 -0.048158586212 -428.171090762547 -0.005954982316 -428.172498592289 -0.001407829743 -428.172968991368 -0.000470399078 -428.173063862366 -0.000094870999 -428.173080335576 -0.000016473210 -428.173085224566 -0.000004888990 -428.173086779072 -0.000001554506 -428.173037443994 0.000049335077 -428.173037801608 -0.000000357613 -428.173037830228 -0.000000028621 -428.173037843542 -0.000000013314 -428.173037852338 -0.000000008796 -428.173037856210 -0.000000003873 -428.173037857532 -0.000000001322 -428.173037857673 -0.000000000141 -428.173037857701 -0.000000000028 -428.173037857700 0.000000000001 -428.173037858 20 0.9045 4.228866716151e+02 -2.178576877661e+03 7.327173483773e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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. 0.9045 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -428.086206153048 -428.125379563451 -0.039173410402 -428.174219272276 -0.048839708825 -428.180278920700 -0.006059648425 -428.181743730286 -0.001464809586 -428.182185432936 -0.000441702649 -428.182277894084 -0.000092461148 -428.182297386098 -0.000019492015 -428.182302233713 -0.000004847615 -428.182303430086 -0.000001196373 -428.182249158679 0.000054271408 -428.182249489052 -0.000000330373 -428.182249515199 -0.000000026147 -428.182249530201 -0.000000015001 -428.182249539255 -0.000000009054 -428.182249543360 -0.000000004105 -428.182249544471 -0.000000001111 -428.182249544565 -0.000000000094 -428.182249544579 -0.000000000014 -428.182249544577 0.000000000002 -428.182249545 20 0.9616 4.228604668646e+02 -2.178372618594e+03 7.326313174240e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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. 0.9616 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -428.094430961907 -428.133775793103 -0.039344831196 -428.183814975377 -0.050039182275 -428.190181309632 -0.006366334254 -428.191768037543 -0.001586727911 -428.192227029338 -0.000458991796 -428.192321130254 -0.000094100915 -428.192342751413 -0.000021621159 -428.192347448214 -0.000004696801 -428.192280826941 0.000066621274 -428.192281269847 -0.000000442907 -428.192281345367 -0.000000075520 -428.192281386630 -0.000000041263 -428.192281421229 -0.000000034599 -428.192281429897 -0.000000008669 -428.192281431569 -0.000000001671 -428.192281431789 -0.000000000220 -428.192281431824 -0.000000000035 -428.192281431826 -0.000000000002 -428.192281432 19 0.9939 4.228332441929e+02 -2.178272103365e+03 7.325943612545e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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. 0.9939 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -428.102532972166 -428.142110172059 -0.039577199894 -428.193568485182 -0.051458313123 -428.200200933642 -0.006632448460 -428.201917361585 -0.001716427943 -428.202382521379 -0.000465159794 -428.202473051888 -0.000090530509 -428.202494651845 -0.000021599957 -428.202498957525 -0.000004305680 -428.202412491619 0.000086465906 -428.202412933475 -0.000000441856 -428.202413016515 -0.000000083039 -428.202413056356 -0.000000039841 -428.202413097243 -0.000000040887 -428.202413105389 -0.000000008146 -428.202413106829 -0.000000001441 -428.202413107012 -0.000000000183 -428.202413107036 -0.000000000024 -428.202413107038 -0.000000000002 -428.202413107 19 1.0129 4.228076707820e+02 -2.178293362955e+03 7.326150219660e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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. 1.0129 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -428.110563805942 -428.150332821293 -0.039769015351 -428.203047829638 -0.052715008344 -428.209877394433 -0.006829564795 -428.211690006460 -0.001812612027 -428.212136959525 -0.000446953064 -428.212220860611 -0.000083901086 -428.212241576845 -0.000020716234 -428.212245452136 -0.000003875291 -428.212141142027 0.000104310109 -428.212141598391 -0.000000456364 -428.212141685808 -0.000000087417 -428.212141727604 -0.000000041796 -428.212141772553 -0.000000044949 -428.212141780483 -0.000000007930 -428.212141781880 -0.000000001396 -428.212141782055 -0.000000000175 -428.212141782088 -0.000000000033 -428.212141782085 0.000000000003 -428.212141782 19 1.0246 4.227861074676e+02 -2.178451379547e+03 7.327002616949e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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. 1.0246 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -428.118536317749 -428.158398065172 -0.039861747423 -428.211960442582 -0.053562377411 -428.218864403694 -0.006903961111 -428.220713955419 -0.001849551725 -428.221124860643 -0.000410905224 -428.221201845316 -0.000076984673 -428.221221544488 -0.000019699172 -428.221225095223 -0.000003550735 -428.221115912747 0.000109182476 -428.221116387951 -0.000000475204 -428.221116476065 -0.000000088114 -428.221116518099 -0.000000042033 -428.221116564598 -0.000000046500 -428.221116572539 -0.000000007941 -428.221116573887 -0.000000001348 -428.221116574048 -0.000000000161 -428.221116574078 -0.000000000030 -428.221116574082 -0.000000000003 -428.221116574 19 1.0321 4.227705537179e+02 -2.178761140203e+03 7.328569049540e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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. 1.0321 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -428.126442077608 -428.166268982437 -0.039826904829 -428.220086661629 -0.053817679192 -428.226927576962 -0.006840915333 -428.228744240869 -0.001816663907 -428.229110593688 -0.000366352819 -428.229181251257 -0.000070657569 -428.229199802921 -0.000018551664 -428.229203075538 -0.000003272617 -428.229096560830 0.000106514707 -428.229097043370 -0.000000482539 -428.229097129998 -0.000000086628 -428.229097170532 -0.000000040534 -428.229097216046 -0.000000045514 -428.229097224027 -0.000000007980 -428.229097225404 -0.000000001377 -428.229097225544 -0.000000000140 -428.229097225571 -0.000000000027 -428.229097225574 -0.000000000003 -428.229097226 19 1.0370 4.227630468197e+02 -2.179242423371e+03 7.330940341551e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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. 1.0370 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -428.134253537372 -428.173898241188 -0.039644703816 -428.227308224595 -0.053409983407 -428.233908531465 -0.006600306870 -428.235624313921 -0.001715782455 -428.235944165128 -0.000319851208 -428.236009135685 -0.000064970557 -428.236026435892 -0.000017300206 -428.236029439164 -0.000003003273 -428.235924426718 0.000105012446 -428.235924889626 -0.000000462907 -428.235924970336 -0.000000080710 -428.235925007801 -0.000000037465 -428.235925050736 -0.000000042935 -428.235925058419 -0.000000007683 -428.235925059702 -0.000000001283 -428.235925059820 -0.000000000118 -428.235925059846 -0.000000000026 -428.235925059845 0.000000000001 -428.235925060 19 1.0402 4.227656286941e+02 -2.179920430582e+03 7.334234090194e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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. 1.0402 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -428.141903702146 -428.181199853786 -0.039296151640 -428.233524605957 -0.052324752171 -428.239712155724 -0.006187549767 -428.241273678841 -0.001561523117 -428.241547562342 -0.000273883501 -428.241606844764 -0.000059282422 -428.241622587421 -0.000015742657 -428.241625233325 -0.000002645904 -428.241523102299 0.000102131026 -428.241523528607 -0.000000426308 -428.241523601057 -0.000000072450 -428.241523634911 -0.000000033854 -428.241523674420 -0.000000039510 -428.241523681477 -0.000000007057 -428.241523682567 -0.000000001090 -428.241523682667 -0.000000000100 -428.241523682677 -0.000000000010 -428.241523682677 0.000000000000 -428.241523683 19 1.0421 4.227799972159e+02 -2.180818849736e+03 7.338562464625e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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. 1.0421 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -428.149161200887 -428.187955183369 -0.038793982482 -428.238590070574 -0.050634887205 -428.244327492567 -0.005737421993 -428.245712840869 -0.001385348302 -428.245942716569 -0.000229875700 -428.245996008832 -0.000053292262 -428.246009982323 -0.000013973491 -428.246012190911 -0.000002208588 -428.245913000955 0.000099189956 -428.245913400694 -0.000000399740 -428.245913464799 -0.000000064105 -428.245913494689 -0.000000029890 -428.245913529974 -0.000000035284 -428.245913536367 -0.000000006394 -428.245913537294 -0.000000000927 -428.245913537368 -0.000000000074 -428.245913537380 -0.000000000013 -428.245913537 18 1.0429 4.228069314789e+02 -2.181948692039e+03 7.343980817595e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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. 1.0429 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -428.155371815744 -428.193637538854 -0.038265723110 -428.242497454793 -0.048859915939 -428.247848027844 -0.005350573050 -428.249081010443 -0.001232982600 -428.249272434491 -0.000191424047 -428.249319786898 -0.000047352408 -428.249332052546 -0.000012265648 -428.249333853924 -0.000001801377 -428.249232973596 0.000100880328 -428.249233357620 -0.000000384024 -428.249233414995 -0.000000057374 -428.249233440788 -0.000000025794 -428.249233471540 -0.000000030752 -428.249233477525 -0.000000005984 -428.249233478342 -0.000000000818 -428.249233478405 -0.000000000063 -428.249233478419 -0.000000000014 -428.249233478 18 1.0431 4.228444178410e+02 -2.183268017119e+03 7.350297783696e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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. 1.0431 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -428.159352719594 -428.197365543641 -0.038012824047 -428.245305914586 -0.047940370945 -428.250453623960 -0.005147709374 -428.251611733167 -0.001158109208 -428.251775199093 -0.000163465926 -428.251817722586 -0.000042523493 -428.251828769101 -0.000011046515 -428.251725054432 0.000103714669 -428.251725687396 -0.000000632964 -428.251725845994 -0.000000158598 -428.251725942878 -0.000000096884 -428.251726023009 -0.000000080131 -428.251726039440 -0.000000016431 -428.251726041715 -0.000000002275 -428.251726042012 -0.000000000297 -428.251726042047 -0.000000000035 -428.251726042055 -0.000000000008 -428.251726042 18 1.0429 4.228861326034e+02 -2.184644507759e+03 7.356895751722e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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. 1.0429 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -428.159706698316 -428.198104520225 -0.038397821909 -428.247117832528 -0.049013312303 -428.252349299650 -0.005231467122 -428.253569129149 -0.001219829499 -428.253717590242 -0.000148461093 -428.253757667420 -0.000040077178 -428.253768414212 -0.000010746792 -428.253664776977 0.000103637235 -428.253665410539 -0.000000633562 -428.253665562278 -0.000000151739 -428.253665646876 -0.000000084599 -428.253665721978 -0.000000075102 -428.253665736400 -0.000000014422 -428.253665738554 -0.000000002155 -428.253665738805 -0.000000000251 -428.253665738845 -0.000000000040 -428.253665738848 -0.000000000003 -428.253665739 18 1.0428 4.229229023792e+02 -2.185880640884e+03 7.362845388614e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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. 1.0428 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -428.155455602924 -428.194964934920 -0.039509331997 -428.247931102618 -0.052966167698 -428.253671988723 -0.005740886105 -428.255178350385 -0.001506361662 -428.255323824614 -0.000145474230 -428.255364633634 -0.000040809020 -428.255376346465 -0.000011712831 -428.255278036253 0.000098310213 -428.255278715970 -0.000000679717 -428.255278882405 -0.000000166435 -428.255278970058 -0.000000087653 -428.255279053209 -0.000000083151 -428.255279064779 -0.000000011570 -428.255279066576 -0.000000001797 -428.255279066815 -0.000000000239 -428.255279066844 -0.000000000029 -428.255279066854 -0.000000000010 -428.255279067 18 1.0429 4.229494691072e+02 -2.186847604633e+03 7.367532762143e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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. 1.0429 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -428.147377717322 -428.188023408088 -0.040645690766 -428.247511806790 -0.059488398702 -428.254415728595 -0.006903921805 -428.256580875339 -0.002165146744 -428.256733490390 -0.000152615051 -428.256778261047 -0.000044770657 -428.256792671114 -0.000014410067 -428.256794976993 -0.000002305879 -428.256703931487 0.000091045506 -428.256704388833 -0.000000457345 -428.256704457170 -0.000000068338 -428.256704485076 -0.000000027905 -428.256704514881 -0.000000029805 -428.256704521557 -0.000000006676 -428.256704522844 -0.000000001287 -428.256704522951 -0.000000000107 -428.256704522965 -0.000000000014 -428.256704522965 0.000000000001 -428.256704523 19 1.0432 4.229686712668e+02 -2.187574892874e+03 7.371079272317e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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. 1.0432 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -428.138249862643 -428.178893848193 -0.040643985550 -428.245339210938 -0.066445362746 -428.254407222243 -0.009068011305 -428.257837786112 -0.003430563869 -428.258002318616 -0.000164532504 -428.258051835279 -0.000049516663 -428.258071320080 -0.000019484801 -428.258074702980 -0.000003382900 -428.257989635496 0.000085067484 -428.257990130773 -0.000000495277 -428.257990215174 -0.000000084401 -428.257990253360 -0.000000038186 -428.257990292357 -0.000000038996 -428.257990300132 -0.000000007775 -428.257990301549 -0.000000001417 -428.257990301673 -0.000000000124 -428.257990301694 -0.000000000021 -428.257990302 18 1.0433 4.229766634028e+02 -2.188060544049e+03 7.373493321867e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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. 1.0433 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -428.130654481277 -428.169325198545 -0.038670717268 -428.240174826655 -0.070849628110 -428.252930334990 -0.012755508335 -428.258731733653 -0.005801398662 -428.258959830551 -0.000228096899 -428.259015512033 -0.000055681481 -428.259045446027 -0.000029933994 -428.259051462105 -0.000006016078 -428.259052995749 -0.000001533644 -428.258975742363 0.000077253386 -428.258976144733 -0.000000402370 -428.258976195500 -0.000000050767 -428.258976217674 -0.000000022174 -428.258976241415 -0.000000023741 -428.258976246697 -0.000000005281 -428.258976247502 -0.000000000806 -428.258976247579 -0.000000000076 -428.258976247595 -0.000000000016 -428.258976247593 0.000000000003 -428.258976248 20 1.0439 4.230030957720e+02 -2.188607389349e+03 7.376091736111e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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. 1.0439 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -428.125699102895 -428.162099393871 -0.036400290976 -428.232808211881 -0.070708818010 -428.250105567901 -0.017297356020 -428.259331720429 -0.009226152529 -428.259714134250 -0.000382413820 -428.259767627580 -0.000053493330 -428.259810142051 -0.000042514471 -428.259819677292 -0.000009535241 -428.259822173420 -0.000002496128 -428.259740375946 0.000081797474 -428.259740781416 -0.000000405470 -428.259740837713 -0.000000056296 -428.259740863018 -0.000000025305 -428.259740889128 -0.000000026110 -428.259740894682 -0.000000005555 -428.259740895600 -0.000000000918 -428.259740895690 -0.000000000090 -428.259740895697 -0.000000000007 -428.259740895697 0.000000000000 -428.259740896 20 1.0434 4.229732085109e+02 -2.188552145489e+03 7.376045730256e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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. 1.0434 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -428.122297611377 -428.154549161330 -0.032251549953 -428.214370139466 -0.059820978136 -428.240087340175 -0.025717200709 -428.251563837646 -0.011476497471 -428.260674743815 -0.009110906169 -428.260904215248 -0.000229471432 -428.260970161674 -0.000065946426 -428.261000771039 -0.000030609365 -428.261009695795 -0.000008924756 -428.260930867194 0.000078828601 -428.260931370262 -0.000000503068 -428.260931467011 -0.000000096749 -428.260931518071 -0.000000051061 -428.260931564808 -0.000000046736 -428.260931572491 -0.000000007683 -428.260931574090 -0.000000001599 -428.260931574272 -0.000000000182 -428.260931574296 -0.000000000024 -428.260931574293 0.000000000003 -428.260931574 20 1.0443 4.229973855785e+02 -2.188822111599e+03 7.377257925904e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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. 1.0443 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -428.121118014763 -428.150896835832 -0.029778821069 -428.192990784194 -0.042093948362 -428.219455088919 -0.026464304725 -428.232334899444 -0.012879810525 -428.190354603656 0.041980295789 -428.196544120392 -0.006189516736 -428.228912927947 -0.032368807555 -428.251991713333 -0.023078785386 -428.208319256714 0.043672456619 -428.240680576075 -0.032361319361 -428.192262671479 0.048417904595 -428.184051638015 0.008211033464 -428.181296366420 0.002755271595 -428.179203320462 0.002093045958 -428.179134759658 0.000068560804 -428.186270474580 -0.007135714922 -428.206140162890 -0.019869688310 -428.238391890622 -0.032251727732 -428.255223985239 -0.016832094617 -428.258730326171 -0.003506340933 -428.259786784545 -0.001056458374 -428.260140379607 -0.000353595062 -428.260324676019 -0.000184296412 -428.260406692220 -0.000082016201 -428.260544674411 -0.000137982191 -428.233327630005 0.027217044406 -428.236743924477 -0.003416294472 -428.239937534196 -0.003193609719 -428.235419969054 0.004517565142 -428.257374031131 -0.021954062077 -428.257227569382 0.000146461749 -428.261702667322 -0.004475097941 -428.261723475295 -0.000020807972 -428.261727725987 -0.000004250692 -428.261728404051 -0.000000678064 -428.261728473959 -0.000000069908 -428.261728482212 -0.000000008254 -428.261728483281 -0.000000001069 -428.261728483365 -0.000000000084 -428.261728483368 -0.000000000003 -428.261728483373 -0.000000000005 -428.261728483 42 1.0442 4.230066360791e+02 -2.189104787699e+03 7.378642132699e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0442 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -428.120972891340 -428.149436521600 -0.028463630260 -428.172716631383 -0.023280109783 -428.174334686296 -0.001618054913 -428.188086365417 -0.013751679121 -428.184537275696 0.003549089721 -428.181340571477 0.003196704218 -428.178499004298 0.002841567179 -428.178523185173 -0.000024180875 -428.178529339999 -0.000006154826 -428.178536047123 -0.000006707124 -428.178540856929 -0.000004809806 -428.178543168720 -0.000002311791 -428.178473093011 0.000070075709 -428.178473333535 -0.000000240525 -428.178472976701 0.000000356834 -428.178473697287 -0.000000720586 -428.178473531399 0.000000165888 -428.178473391620 0.000000139779 -428.178473393004 -0.000000001385 -428.178473394299 -0.000000001295 -428.178473395414 -0.000000001115 -428.178473395725 -0.000000000311 -428.178473395811 -0.000000000086 -428.178473395837 -0.000000000025 -428.178473395842 -0.000000000005 -428.178473396 26 0.9991 4.228871452935e+02 -2.188919922705e+03 7.378630162001e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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. 0.9991 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -428.122824616053 -428.151567475576 -0.028742859523 -428.181677417018 -0.030109941443 -428.194830147908 -0.013152730890 -428.196416798025 -0.001586650117 -428.182019813878 0.014396984147 -428.180632630633 0.001387183245 -428.180558388588 0.000074242045 -428.182381715387 -0.001823326799 -428.189155303153 -0.006773587766 -428.206491475439 -0.017336172286 -428.234236050946 -0.027744575508 -428.250951860171 -0.016715809224 -428.256267029006 -0.005315168835 -428.259871819896 -0.003604790891 -428.260797329132 -0.000925509236 -428.261144195830 -0.000346866698 -428.261293029367 -0.000148833537 -428.261313744515 -0.000020715149 -428.261351199014 -0.000037454499 -428.261562280203 -0.000211081189 -428.262612031735 -0.001049751532 -428.262924878387 -0.000312846652 -428.262939223843 -0.000014345456 -428.262947326077 -0.000008102234 -428.262948394229 -0.000001068152 -428.262948684178 -0.000000289949 -428.262948743082 -0.000000058904 -428.262948764844 -0.000000021762 -428.262948769006 -0.000000004162 -428.262948769840 -0.000000000833 -428.262948769908 -0.000000000069 -428.262948769921 -0.000000000013 -428.262948770 33 1.0443 4.230042123668e+02 -2.189814348056e+03 7.382223403012e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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. 1.0443 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -428.123861760548 -428.153298022629 -0.029436262081 -428.192590253102 -0.039292230474 -428.216679032502 -0.024088779400 -428.222680629946 -0.006001597444 -428.180557128758 0.042123501189 -428.181221268508 -0.000664139750 -428.180582250594 0.000639017914 -428.180605141657 -0.000022891063 -428.180597693178 0.000007448479 -428.180605571162 -0.000007877984 -428.180606380218 -0.000000809056 -428.180607286337 -0.000000906119 -428.180533423116 0.000073863221 -428.180533814145 -0.000000391029 -428.180534358469 -0.000000544324 -428.180534696376 -0.000000337907 -428.180533755452 0.000000940925 -428.180533694235 0.000000061216 -428.180533696784 -0.000000002549 -428.180533698863 -0.000000002079 -428.180533700308 -0.000000001445 -428.180533700642 -0.000000000334 -428.180533700717 -0.000000000075 -428.180533700735 -0.000000000018 -428.180533700739 -0.000000000005 -428.180533701 26 0.9988 4.229129308669e+02 -2.189600499854e+03 7.381918297387e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9988 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -428.041940851095 -428.086951099258 -0.045010248163 -428.143265955035 -0.056314855777 -428.153608417929 -0.010342462894 -428.156329357321 -0.002720939392 -428.158514676237 -0.002185318915 -428.159164688734 -0.000650012497 -428.159573754116 -0.000409065382 -428.159988383131 -0.000414629014 -428.160295139582 -0.000306756452 -428.160427824914 -0.000132685332 -428.160500537943 -0.000072713030 -428.160548382798 -0.000047844854 -428.160562297688 -0.000013914890 -428.160564694602 -0.000002396914 -428.160564892501 -0.000000197899 -428.160511062077 0.000053830424 -428.160511347922 -0.000000285845 -428.160511369737 -0.000000021815 -428.160511381256 -0.000000011519 -428.160511395558 -0.000000014302 -428.160511410994 -0.000000015436 -428.160511439181 -0.000000028187 -428.160511501186 -0.000000062005 -428.160511568773 -0.000000067588 -428.160511596331 -0.000000027557 -428.160511599315 -0.000000002984 -428.160511599753 -0.000000000438 -428.160511599827 -0.000000000074 -428.160511599848 -0.000000000021 -428.160511599857 -0.000000000009 -428.160511599859 -0.000000000002 -428.160511600 32 0.1139 4.229462814868e+02 -2.180034236610e+03 7.333664778622e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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. 0.1139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -428.033888649011 -428.081667587793 -0.047778938783 -428.143134362233 -0.061466774440 -428.154679657479 -0.011545295246 -428.157863303237 -0.003183645758 -428.160441792382 -0.002578489146 -428.161268821253 -0.000827028871 -428.161925958414 -0.000657137160 -428.162658578436 -0.000732620022 -428.163137679867 -0.000479101430 -428.163375046011 -0.000237366144 -428.163523896117 -0.000148850106 -428.163681449124 -0.000157553007 -428.163732617253 -0.000051168129 -428.163747176901 -0.000014559648 -428.163753159995 -0.000005983094 -428.163754628306 -0.000001468312 -428.163755767264 -0.000001138958 -428.163756223381 -0.000000456116 -428.163719837850 0.000036385531 -428.163720070181 -0.000000232331 -428.163720074632 -0.000000004451 -428.163720075811 -0.000000001179 -428.163720076070 -0.000000000260 -428.163720076164 -0.000000000093 -428.163720076228 -0.000000000064 -428.163720076307 -0.000000000079 -428.163720076386 -0.000000000079 -428.163720076461 -0.000000000075 -428.163720076527 -0.000000000066 -428.163720076663 -0.000000000136 -428.163720076994 -0.000000000332 -428.163720077231 -0.000000000237 -428.163720077272 -0.000000000040 -428.163720077281 -0.000000000009 -428.163720077287 -0.000000000006 -428.163720077 36 -0.0000 4.229762006997e+02 -2.180482180360e+03 7.335638014059e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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 -428.028760007866 -428.078779503496 -0.050019495630 -428.145254996041 -0.066475492544 -428.157067962133 -0.011812966093 -428.160593149572 -0.003525187439 -428.163279382408 -0.002686232835 -428.164252135517 -0.000972753109 -428.165141109791 -0.000888974274 -428.166102222852 -0.000961113061 -428.166664952443 -0.000562729591 -428.166946777302 -0.000281824859 -428.167133864472 -0.000187087170 -428.167225834389 -0.000091969917 -428.167235698683 -0.000009864294 -428.167236374371 -0.000000675687 -428.167193863039 0.000042511331 -428.167194141697 -0.000000278658 -428.167194150562 -0.000000008865 -428.167194156744 -0.000000006182 -428.167194158437 -0.000000001693 -428.167194159440 -0.000000001003 -428.167194160138 -0.000000000698 -428.167194160382 -0.000000000244 -428.167194160434 -0.000000000052 -428.167194160473 -0.000000000040 -428.167194160484 -0.000000000010 -428.167194160509 -0.000000000025 -428.167194160531 -0.000000000022 -428.167194160563 -0.000000000033 -428.167194160605 -0.000000000042 -428.167194160631 -0.000000000026 -428.167194160632 -0.000000000001 -428.167194161 32 0.0000 4.230120540445e+02 -2.180701478463e+03 7.336468642417e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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 -428.027345209409 -428.078549120486 -0.051203911077 -428.148767152540 -0.070218032053 -428.160019517026 -0.011252364487 -428.163786348996 -0.003766831970 -428.166366771949 -0.002580422952 -428.167472073472 -0.001105301523 -428.168606135383 -0.001134061911 -428.169660316865 -0.001054181483 -428.170246089897 -0.000585773032 -428.170510412334 -0.000264322437 -428.170632576815 -0.000122164481 -428.170663172211 -0.000030595397 -428.170665091116 -0.000001918905 -428.170632842605 0.000032248511 -428.170633145121 -0.000000302516 -428.170633164618 -0.000000019497 -428.170633175503 -0.000000010885 -428.170633181739 -0.000000006236 -428.170633185413 -0.000000003674 -428.170633186968 -0.000000001555 -428.170633187404 -0.000000000436 -428.170633187618 -0.000000000215 -428.170633187771 -0.000000000153 -428.170633187849 -0.000000000078 -428.170633187937 -0.000000000089 -428.170633188042 -0.000000000104 -428.170633188150 -0.000000000108 -428.170633188219 -0.000000000069 -428.170633188231 -0.000000000012 -428.170633188232 -0.000000000002 -428.170633188 31 -0.0000 4.230367486437e+02 -2.180657451879e+03 7.336051079352e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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 -428.027342506897 -428.079162867918 -0.051820361021 -428.152091437417 -0.072928569499 -428.162697195297 -0.010605757880 -428.166749686694 -0.004052491397 -428.169190741968 -0.002441055275 -428.170499547607 -0.001308805639 -428.171910820756 -0.001411273149 -428.172933048128 -0.001022227372 -428.173508534766 -0.000575486638 -428.173719905459 -0.000211370693 -428.173780391777 -0.000060486318 -428.173785511282 -0.000005119505 -428.173747542039 0.000037969242 -428.173747864227 -0.000000322188 -428.173747896460 -0.000000032233 -428.173747928773 -0.000000032312 -428.173747944253 -0.000000015480 -428.173747950884 -0.000000006632 -428.173747953012 -0.000000002127 -428.173747953633 -0.000000000621 -428.173747954056 -0.000000000423 -428.173747954251 -0.000000000195 -428.173747954325 -0.000000000074 -428.173747954404 -0.000000000078 -428.173747954522 -0.000000000118 -428.173747954625 -0.000000000103 -428.173747954648 -0.000000000024 -428.173747954649 -0.000000000001 -428.173747955 29 0.0000 4.230570229689e+02 -2.180438103734e+03 7.334784674364e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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 -428.028157564780 -428.080147127865 -0.051989563085 -428.154645323523 -0.074498195658 -428.164813884566 -0.010168561043 -428.169197102033 -0.004383217467 -428.171535269714 -0.002338167680 -428.173070530137 -0.001535260424 -428.174739052253 -0.001668522115 -428.175683113328 -0.000944061075 -428.176178532318 -0.000495418990 -428.176325582464 -0.000147050146 -428.176347320747 -0.000021738284 -428.176348348550 -0.000001027803 -428.176310937015 0.000037411535 -428.176311230366 -0.000000293350 -428.176311257679 -0.000000027313 -428.176311268842 -0.000000011162 -428.176311280210 -0.000000011368 -428.176311286985 -0.000000006775 -428.176311289294 -0.000000002309 -428.176311289801 -0.000000000507 -428.176311290098 -0.000000000297 -428.176311290295 -0.000000000197 -428.176311290384 -0.000000000090 -428.176311290539 -0.000000000155 -428.176311290734 -0.000000000195 -428.176311290772 -0.000000000038 -428.176311290776 -0.000000000004 -428.176311291 28 -0.0000 4.230766875406e+02 -2.179990511638e+03 7.332388904285e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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 -428.027037707171 -428.079652447937 -0.052614740766 -428.156090746337 -0.076438298400 -428.166199770685 -0.010109024348 -428.170908036675 -0.004708265989 -428.173265733810 -0.002357697136 -428.175011010471 -0.001745276661 -428.176789030295 -0.001778019824 -428.177686269776 -0.000897239482 -428.178094043803 -0.000407774027 -428.178183533469 -0.000089489666 -428.178199134611 -0.000015601142 -428.178199827686 -0.000000693074 -428.178181037249 0.000018790437 -428.178181362661 -0.000000325412 -428.178181394975 -0.000000032313 -428.178181407189 -0.000000012214 -428.178181421255 -0.000000014066 -428.178181429120 -0.000000007865 -428.178181431019 -0.000000001899 -428.178181431646 -0.000000000627 -428.178181431961 -0.000000000315 -428.178181432201 -0.000000000240 -428.178181432390 -0.000000000189 -428.178181432619 -0.000000000229 -428.178181432802 -0.000000000183 -428.178181432832 -0.000000000030 -428.178181432831 0.000000000001 -428.178181433 28 -0.0000 4.230650883344e+02 -2.179034886087e+03 7.327632811192e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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 -428.028815395188 -428.081070187179 -0.052254791991 -428.157387708201 -0.076317521022 -428.167343759630 -0.009956051429 -428.172273160331 -0.004929400701 -428.174619112330 -0.002345951999 -428.176480393911 -0.001861281581 -428.178334680071 -0.001854286160 -428.179168736688 -0.000834056617 -428.179532484991 -0.000363748302 -428.179606232284 -0.000073747293 -428.179620607516 -0.000014375233 -428.179621342296 -0.000000734779 -428.179611564495 0.000009777801 -428.179611865051 -0.000000300556 -428.179611888264 -0.000000023213 -428.179611899118 -0.000000010854 -428.179611908514 -0.000000009396 -428.179611914973 -0.000000006458 -428.179611918004 -0.000000003032 -428.179611918340 -0.000000000336 -428.179611918473 -0.000000000134 -428.179611918604 -0.000000000131 -428.179611918711 -0.000000000106 -428.179611918851 -0.000000000140 -428.179611918946 -0.000000000095 -428.179611918964 -0.000000000017 -428.179611918967 -0.000000000003 -428.179611919 28 -0.0000 4.230967785739e+02 -2.178256801923e+03 7.323543080347e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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 -428.028304476813 -428.081000315631 -0.052695838818 -428.158473728004 -0.077473412372 -428.168441836393 -0.009968108389 -428.173504722940 -0.005062886548 -428.175861831941 -0.002357109001 -428.177787455254 -0.001925623313 -428.179638324077 -0.001850868822 -428.180466211114 -0.000827887037 -428.180814483106 -0.000348271992 -428.180876015492 -0.000061532386 -428.180887783969 -0.000011768477 -428.180888307131 -0.000000523161 -428.180870857618 0.000017449512 -428.180871202809 -0.000000345191 -428.180871227727 -0.000000024918 -428.180871243034 -0.000000015307 -428.180871252112 -0.000000009078 -428.180871259135 -0.000000007023 -428.180871262725 -0.000000003590 -428.180871263115 -0.000000000390 -428.180871263233 -0.000000000118 -428.180871263294 -0.000000000062 -428.180871263348 -0.000000000053 -428.180871263415 -0.000000000068 -428.180871263480 -0.000000000064 -428.180871263502 -0.000000000022 -428.180871263505 -0.000000000003 -428.180871264 28 -0.0000 4.230562870561e+02 -2.176600010920e+03 7.315480568203e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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 -428.028388046315 -428.081283048906 -0.052895002591 -428.159323973349 -0.078040924443 -428.169320886898 -0.009996913549 -428.174561294748 -0.005240407850 -428.176933766540 -0.002372471792 -428.178953485093 -0.002019718553 -428.180827974601 -0.001874489508 -428.181659299135 -0.000831324533 -428.181967461451 -0.000308162316 -428.182017592378 -0.000050130928 -428.182025763151 -0.000008170773 -428.182007370783 0.000018392368 -428.182007709067 -0.000000338283 -428.182007739415 -0.000000030348 -428.182007754358 -0.000000014943 -428.182007768375 -0.000000014017 -428.182007777110 -0.000000008736 -428.182007780342 -0.000000003231 -428.182007780544 -0.000000000203 -428.182007780591 -0.000000000047 -428.182007780602 -0.000000000011 -428.182007780604 -0.000000000003 -428.182007780609 -0.000000000005 -428.182007780612 -0.000000000003 -428.182007780616 -0.000000000004 -428.182007780613 0.000000000003 -428.182007781 27 -0.0000 4.230708139111e+02 -2.175446351048e+03 7.309610130986e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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 -428.029151433526 -428.082061699056 -0.052910265531 -428.160313287129 -0.078251588072 -428.170264531434 -0.009951244306 -428.175559441090 -0.005294909655 -428.177920364415 -0.002360923325 -428.179954367963 -0.002034003548 -428.181847861333 -0.001893493370 -428.182678592639 -0.000830731306 -428.182977923077 -0.000299330438 -428.183026010309 -0.000048087231 -428.183034109519 -0.000008099210 -428.183008477540 0.000025631979 -428.183008865022 -0.000000387482 -428.183008900181 -0.000000035159 -428.183008920799 -0.000000020618 -428.183008936809 -0.000000016010 -428.183008946912 -0.000000010103 -428.183008951062 -0.000000004150 -428.183008951409 -0.000000000346 -428.183008951477 -0.000000000069 -428.183008951493 -0.000000000016 -428.183008951503 -0.000000000010 -428.183008951501 0.000000000002 -428.183008951512 -0.000000000011 -428.183008951519 -0.000000000006 -428.183008951528 -0.000000000009 -428.183008952 27 -0.0000 4.230565064516e+02 -2.173801631337e+03 7.301471816338e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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 -428.030060850767 -428.082884171659 -0.052823320892 -428.161130212502 -0.078246040842 -428.171044842912 -0.009914630410 -428.176467221526 -0.005422378614 -428.178798140540 -0.002330919014 -428.180861246973 -0.002063106434 -428.182775754595 -0.001914507622 -428.183588320341 -0.000812565746 -428.183882519845 -0.000294199504 -428.183933570034 -0.000051050189 -428.183939978421 -0.000006408387 -428.183911048917 0.000028929503 -428.183911412097 -0.000000363180 -428.183911441557 -0.000000029459 -428.183911460788 -0.000000019231 -428.183911474004 -0.000000013216 -428.183911483506 -0.000000009503 -428.183911487294 -0.000000003788 -428.183911487548 -0.000000000254 -428.183911487600 -0.000000000052 -428.183911487611 -0.000000000011 -428.183911488 22 0.0000 4.230557671692e+02 -2.172371549335e+03 7.294314158874e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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 -428.029942477301 -428.083012747152 -0.053070269851 -428.161824701162 -0.078811954010 -428.171756048169 -0.009931347007 -428.177195921430 -0.005439873261 -428.179546584144 -0.002350662714 -428.181618666277 -0.002072082133 -428.183545025021 -0.001926358744 -428.184336268154 -0.000791243133 -428.184634165269 -0.000297897115 -428.184685152034 -0.000050986765 -428.184690874345 -0.000005722311 -428.184652655530 0.000038218815 -428.184653034705 -0.000000379175 -428.184653061092 -0.000000026387 -428.184653078313 -0.000000017222 -428.184653089757 -0.000000011443 -428.184653098629 -0.000000008873 -428.184653102279 -0.000000003650 -428.184653102577 -0.000000000298 -428.184653102653 -0.000000000076 -428.184653102701 -0.000000000048 -428.184653102734 -0.000000000033 -428.184653102757 -0.000000000023 -428.184653102797 -0.000000000040 -428.184653102813 -0.000000000016 -428.184653102809 0.000000000003 -428.184653103 27 -0.0000 4.230470813987e+02 -2.170729505379e+03 7.286167134145e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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 -428.031669389807 -428.084391947521 -0.052722557714 -428.162729562048 -0.078337614527 -428.172539161945 -0.009809599897 -428.178069384686 -0.005530222740 -428.180357625685 -0.002288241000 -428.182441359218 -0.002083733533 -428.184359660868 -0.001918301650 -428.185170579764 -0.000810918895 -428.185466196984 -0.000295617220 -428.185512466874 -0.000046269890 -428.185517674203 -0.000005207329 -428.185479293158 0.000038381045 -428.185479723463 -0.000000430305 -428.185479750740 -0.000000027278 -428.185479770802 -0.000000020061 -428.185479782847 -0.000000012046 -428.185479792306 -0.000000009458 -428.185479796150 -0.000000003844 -428.185479796415 -0.000000000265 -428.185479796458 -0.000000000044 -428.185479796474 -0.000000000015 -428.185479796487 -0.000000000013 -428.185479796493 -0.000000000007 -428.185479796500 -0.000000000007 -428.185479796504 -0.000000000003 -428.185479796510 -0.000000000006 -428.185479797 27 -0.0000 4.230421779235e+02 -2.169280281461e+03 7.278945752709e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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 -428.032157645672 -428.084927190391 -0.052769544719 -428.163434210244 -0.078507019852 -428.173237144362 -0.009802934118 -428.178802775015 -0.005565630653 -428.181100432615 -0.002297657600 -428.183204126387 -0.002103693772 -428.185098872122 -0.001894745736 -428.185922929900 -0.000824057777 -428.186208514148 -0.000285584248 -428.186253220204 -0.000044706056 -428.186258639898 -0.000005419694 -428.186219520017 0.000039119882 -428.186219932076 -0.000000412060 -428.186219957481 -0.000000025405 -428.186219973568 -0.000000016087 -428.186219983834 -0.000000010266 -428.186219991603 -0.000000007769 -428.186219995125 -0.000000003522 -428.186219995405 -0.000000000280 -428.186219995450 -0.000000000044 -428.186219995468 -0.000000000019 -428.186219995474 -0.000000000006 -428.186219995477 -0.000000000003 -428.186219995483 -0.000000000006 -428.186219995485 -0.000000000002 -428.186219995487 -0.000000000002 -428.186219995 27 0.0000 4.230339849081e+02 -2.167600809944e+03 7.270598143016e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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 -428.033158959930 -428.085763368439 -0.052604408509 -428.164163531043 -0.078400162605 -428.173886172307 -0.009722641264 -428.179520119637 -0.005633947330 -428.181788913257 -0.002268793620 -428.183893275195 -0.002104361938 -428.185779038884 -0.001885763689 -428.186600624182 -0.000821585298 -428.186886578444 -0.000285954262 -428.186930635966 -0.000044057522 -428.186935864227 -0.000005228261 -428.186889366786 0.000046497441 -428.186889769526 -0.000000402740 -428.186889795953 -0.000000026426 -428.186889811348 -0.000000015395 -428.186889821993 -0.000000010645 -428.186889830086 -0.000000008093 -428.186889833622 -0.000000003536 -428.186889833886 -0.000000000264 -428.186889833919 -0.000000000033 -428.186889833925 -0.000000000006 -428.186889834 22 0.0000 4.230341780486e+02 -2.165981741072e+03 7.262502646731e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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 -428.034290479090 -428.086693134940 -0.052402655850 -428.164760645843 -0.078067510903 -428.174443815020 -0.009683169178 -428.180110436761 -0.005666621740 -428.182348074371 -0.002237637610 -428.184441091245 -0.002093016874 -428.186310410931 -0.001869319686 -428.187133246025 -0.000822835094 -428.187434219229 -0.000300973204 -428.187480778021 -0.000046558791 -428.187485840245 -0.000005062225 -428.187437377720 0.000048462525 -428.187437768264 -0.000000390544 -428.187437792548 -0.000000024284 -428.187437809908 -0.000000017360 -428.187437819756 -0.000000009847 -428.187437827525 -0.000000007769 -428.187437831181 -0.000000003656 -428.187437831468 -0.000000000288 -428.187437831521 -0.000000000052 -428.187437831521 -0.000000000001 -428.187437832 22 0.0000 4.230136609952e+02 -2.164302371290e+03 7.254222834490e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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 -428.034486477459 -428.086963613203 -0.052477135743 -428.165362316657 -0.078398703454 -428.175024701891 -0.009662385235 -428.180744070457 -0.005719368566 -428.182985928687 -0.002241858230 -428.185088383874 -0.002102455187 -428.186961942886 -0.001873559012 -428.187777483761 -0.000815540875 -428.188066599435 -0.000289115674 -428.188110103785 -0.000043504350 -428.188114537685 -0.000004433900 -428.188066051219 0.000048486465 -428.188066444466 -0.000000393246 -428.188066466988 -0.000000022522 -428.188066481612 -0.000000014624 -428.188066489664 -0.000000008053 -428.188066495806 -0.000000006142 -428.188066499162 -0.000000003356 -428.188066499495 -0.000000000332 -428.188066499550 -0.000000000055 -428.188066499564 -0.000000000014 -428.188066499574 -0.000000000010 -428.188066499584 -0.000000000010 -428.188066499596 -0.000000000012 -428.188066499607 -0.000000000011 -428.188066499608 -0.000000000001 -428.188066500 27 0.0000 4.230222777806e+02 -2.162814596764e+03 7.246738025313e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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 -428.035591837477 -428.087848981081 -0.052257143604 -428.165970904186 -0.078121923106 -428.175579455651 -0.009608551464 -428.181363219094 -0.005783763443 -428.183566441607 -0.002203222513 -428.185663301006 -0.002096859399 -428.187526152883 -0.001862851877 -428.188344207430 -0.000818054547 -428.188628755248 -0.000284547817 -428.188672864423 -0.000044109175 -428.188677514953 -0.000004650530 -428.188637192620 0.000040322333 -428.188637579547 -0.000000386927 -428.188637603159 -0.000000023612 -428.188637622145 -0.000000018987 -428.188637631773 -0.000000009628 -428.188637639534 -0.000000007761 -428.188637643320 -0.000000003786 -428.188637643589 -0.000000000269 -428.188637643624 -0.000000000035 -428.188637643630 -0.000000000007 -428.188637644 22 0.0000 4.230134488379e+02 -2.161192512160e+03 7.238673471945e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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 -428.036221167618 -428.088419323990 -0.052198156373 -428.166500354932 -0.078081030941 -428.176080809036 -0.009580454104 -428.181872664076 -0.005791855040 -428.184080273947 -0.002207609871 -428.186184989618 -0.002104715671 -428.188051137346 -0.001866147728 -428.188862232662 -0.000811095316 -428.189147976164 -0.000285743501 -428.189192739462 -0.000044763299 -428.189197718633 -0.000004979171 -428.189161146377 0.000036572256 -428.189161511389 -0.000000365012 -428.189161529192 -0.000000017803 -428.189161545503 -0.000000016312 -428.189161551799 -0.000000006295 -428.189161557030 -0.000000005231 -428.189161560137 -0.000000003108 -428.189161560424 -0.000000000287 -428.189161560457 -0.000000000034 -428.189161560462 -0.000000000004 -428.189161560 22 0.0000 4.230065249535e+02 -2.159473060585e+03 7.230116599771e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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 -428.036929019310 -428.088976561916 -0.052047542606 -428.166958240720 -0.077981678803 -428.176500248034 -0.009542007315 -428.182404051545 -0.005903803511 -428.184575044261 -0.002170992715 -428.186674130633 -0.002099086372 -428.188511032302 -0.001836901669 -428.189321958576 -0.000810926274 -428.189616519115 -0.000294560539 -428.189665381602 -0.000048862487 -428.189669244551 -0.000003862948 -428.189633176342 0.000036068208 -428.189633536430 -0.000000360087 -428.189633559752 -0.000000023322 -428.189633584681 -0.000000024929 -428.189633595746 -0.000000011066 -428.189633605028 -0.000000009282 -428.189633608852 -0.000000003824 -428.189633609106 -0.000000000255 -428.189633609135 -0.000000000028 -428.189633609138 -0.000000000004 -428.189633609 22 0.0000 4.230050781702e+02 -2.157942236638e+03 7.222462475099e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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 -428.037774021616 -428.089691236038 -0.051917214422 -428.167470553556 -0.077779317518 -428.176971250319 -0.009500696763 -428.182829858459 -0.005858608140 -428.185005551116 -0.002175692657 -428.187096102309 -0.002090551193 -428.188947730546 -0.001851628237 -428.189759523793 -0.000811793247 -428.190059183112 -0.000299659319 -428.190106991153 -0.000047808041 -428.190111062360 -0.000004071207 -428.190079671196 0.000031391164 -428.190080017249 -0.000000346053 -428.190080033821 -0.000000016572 -428.190080054047 -0.000000020226 -428.190080060711 -0.000000006664 -428.190080066338 -0.000000005627 -428.190080069455 -0.000000003117 -428.190080069754 -0.000000000299 -428.190080069798 -0.000000000044 -428.190080069804 -0.000000000006 -428.190080070 22 0.0000 4.229945388462e+02 -2.156220283217e+03 7.213919371842e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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 -428.038192009352 -428.090025090850 -0.051833081498 -428.167817605737 -0.077792514887 -428.177313471404 -0.009495865667 -428.183292912659 -0.005979441255 -428.185437680404 -0.002144767745 -428.187529168197 -0.002091487793 -428.189365331208 -0.001836163011 -428.190178292936 -0.000812961728 -428.190471768070 -0.000293475134 -428.190517215914 -0.000045447844 -428.190521017761 -0.000003801848 -428.190499272137 0.000021745624 -428.190499628076 -0.000000355939 -428.190499649526 -0.000000021450 -428.190499672659 -0.000000023133 -428.190499682126 -0.000000009468 -428.190499689817 -0.000000007691 -428.190499693434 -0.000000003616 -428.190499693723 -0.000000000289 -428.190499693761 -0.000000000038 -428.190499693762 -0.000000000001 -428.190499694 22 0.0000 4.229975363150e+02 -2.154757739086e+03 7.206578621298e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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 -428.039038575937 -428.090724608775 -0.051686032838 -428.168322606048 -0.077597997273 -428.177740153639 -0.009417547591 -428.183687152065 -0.005946998426 -428.185817811654 -0.002130659589 -428.187896062665 -0.002078251011 -428.189731683713 -0.001835621048 -428.190551428237 -0.000819744525 -428.190851673135 -0.000300244897 -428.190898473520 -0.000046800386 -428.190902575808 -0.000004102288 -428.190884041620 0.000018534188 -428.190884388377 -0.000000346757 -428.190884409056 -0.000000020679 -428.190884433593 -0.000000024537 -428.190884442613 -0.000000009021 -428.190884450165 -0.000000007552 -428.190884453794 -0.000000003629 -428.190884454115 -0.000000000321 -428.190884454168 -0.000000000053 -428.190884454174 -0.000000000006 -428.190884454 22 0.0000 4.229838186644e+02 -2.153022410194e+03 7.197985381179e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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 -428.039249427644 -428.090891363267 -0.051641935623 -428.168507327087 -0.077615963820 -428.177973717347 -0.009466390260 -428.184020178472 -0.006046461125 -428.186154835341 -0.002134656869 -428.188248693355 -0.002093858014 -428.190068723724 -0.001820030369 -428.190886843694 -0.000818119970 -428.191186854174 -0.000300010480 -428.191232266624 -0.000045412449 -428.191236137295 -0.000003870671 -428.191222251180 0.000013886115 -428.191222580417 -0.000000329237 -428.191222595304 -0.000000014886 -428.191222620150 -0.000000024846 -428.191222626180 -0.000000006030 -428.191222631488 -0.000000005309 -428.191222634528 -0.000000003040 -428.191222634833 -0.000000000305 -428.191222634879 -0.000000000046 -428.191222634884 -0.000000000005 -428.191222634897 -0.000000000013 -428.191222634892 0.000000000005 -428.191222634901 -0.000000000009 -428.191222634907 -0.000000000005 -428.191222634909 -0.000000000003 -428.191222635 27 -0.0000 4.229910068894e+02 -2.151639626404e+03 7.191018170474e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) 0.000 0.000 0.000 0.000 0.000 0.000 125.734 -0.206 138.943 -3.160 12.938 109.675 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 C C H H C H H H C C H H H C C C C H C H C H H H H H H 13 13 1 1 13 1 1 1 13 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 1 1 1 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00003 0.00003 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00004 0.00002 -0.00001 -0.00001 0.00001 -0.00009 0.00005 0.00005 -0.00002 -0.00002 -0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 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