Gaussian 16 30-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 33 33 (5D, 7F) def2SVP 156.13909999999998 0 1 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;24;27;3;4;6;7;8;11;12;13;18;19;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4091,1.1136,-.4267;-1.9392,-.3428,-.4142;-1.7141,1.7447,.1574;-2.4433,1.5135,-1.4488;-2.4536,-1.0346,.8208;-2.0979,-.5844,1.7635;-2.3166,-2.1212,.8213;-1.9722,-.9078,-1.3503;-3.7363,-.5693,.2806;-3.8147,.9293,.1835;-3.9507,1.435,1.1572;-4.6198,1.2666,-.4831;-4.4296,-1.2461,-.2219;.0489,-.2724,-.3296;.513,-1.684,-.2564;.5096,.8828,-.3303;2.0192,-1.809,-.5041;.2631,-2.0925,.7392;-.0372,-2.308,-.9812;1.4644,1.9861,-.2605;2.9411,-1.0534,.4741;2.2697,-2.8819,-.4629;2.2378,-1.486,-1.5362;2.7035,1.588,.5604;1.7727,2.2643,-1.2836;1.0133,2.8928,.1781;3.4648,.3457,.0748;2.4588,-.9951,1.466;3.8304,-1.6861,.6228;3.3947,2.4474,.5578;2.4017,1.4394,1.6113;3.5844,.3941,-1.0226;4.4853,.4314,.4814; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9679805.1.houk_pod_xgold.q/Gau-24055.inp" -scrdir="/work/9679805.1.houk_pod_xgold.q/" nproc=12 mem=24GB #p uwb97xd guess=(mix,always) def2svp irc=(LQA,calcfc,maxpoints=25) 1/10=4,18=10,26=3,38=1,42=25,44=3,45=2,172=1/1,23 2/12=2,17=6,18=5,29=1,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/10=4,18=10,26=3,42=25,44=3,45=2/23(2) 2/29=1/2 99/5=20/99 2/29=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 7/10=1,25=1/1,2,3,16 1/18=10,26=3,42=25,44=3,45=2/23(-8) 2/29=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/5=20,9=1/99 E-TS-housan-cyclooctyne-fo_tight_redo_irc 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 12 12 1 1 12 1 1 1 12 12 1 1 1 12 12 12 12 1 1 12 12 1 1 12 1 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 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 1 0 1 1 1 0 0 1 1 1 0 0 0 0 1 1 0 0 1 1 0 1 1 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Maximum points per path 25 Step size 0.100 bohr Integration scheme LQA Initial Hessian CalcFC Hessian evaluation All updating Hessian updating method Bofill 0.10000e-02 0.10000e-05 F 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. -10.29433 -10.29074 -10.29033 -10.29026 -10.28952 -10.28727 -10.28626 -10.26929 -0.96077 -0.91049 -0.87212 -0.84820 -0.81075 -0.77614 -0.75671 -0.74746 -0.67518 -0.65734 -0.65380 -0.62416 -0.58865 -0.56798 -0.55635 -0.53947 -0.52214 -0.51628 -0.51336 -0.50927 -0.49066 -0.47909 -0.46290 -0.46079 -0.45672 -0.45070 -0.42465 -0.41895 -0.41371 -0.40244 -0.39333 -0.39252 -0.39076 -0.34244 -0.31584 -0.23629 0.03425 0.12435 0.13131 0.14093 0.15242 0.15439 0.16716 0.17374 0.18369 0.19018 0.20325 0.20400 0.20540 0.21490 0.21971 0.22270 0.22832 0.23850 0.24230 0.24695 0.25541 0.27140 0.27466 0.28589 0.29615 0.30868 0.31678 0.33136 0.33813 0.34698 0.36190 0.37710 0.38156 0.39047 0.41893 0.43813 0.48153 0.48763 0.50752 0.51210 0.51998 0.52920 0.54713 0.55506 0.57540 0.57956 0.59133 0.60525 0.61724 0.63493 0.66049 0.66481 0.67496 0.68164 0.68881 0.70398 0.70895 0.71226 0.71785 0.72260 0.72870 0.73196 0.74174 0.74758 0.75026 0.75216 0.75920 0.76170 0.76508 0.77359 0.77632 0.77797 0.78037 0.78794 0.79083 0.79408 0.79817 0.80296 0.80616 0.81202 0.82038 0.82353 0.82693 0.83257 0.83836 0.85086 0.85203 0.86240 0.89549 0.89818 0.90931 0.93723 0.96299 0.99863 1.03721 1.05133 1.06889 1.11043 1.12794 1.13018 1.14686 1.16855 1.20011 1.22905 1.26178 1.29311 1.32089 1.32685 1.33061 1.34725 1.38837 1.39351 1.40540 1.42378 1.44962 1.45764 1.48146 1.52958 1.54125 1.58363 1.60213 1.63355 1.64906 1.65664 1.67807 1.68554 1.71529 1.72418 1.73237 1.74238 1.76354 1.77667 1.79452 1.80602 1.81390 1.82880 1.83844 1.84541 1.86390 1.86681 1.88391 1.89288 1.89405 1.89937 1.90734 1.91901 1.91983 1.93144 1.93552 1.94115 1.94753 1.95185 1.96335 1.97241 1.97842 1.99073 2.00287 2.01388 2.02230 2.03601 2.03946 2.04486 2.05262 2.06293 2.08304 2.08677 2.11352 2.11744 2.13852 2.14116 2.15741 2.16687 2.18843 2.19923 2.21100 2.22163 2.24668 2.26226 2.28336 2.29523 2.32942 2.33639 2.34380 2.35314 2.36840 2.39047 2.40396 2.42289 2.44516 2.46728 2.47931 2.51383 2.53101 2.53579 2.55131 2.56488 2.58330 2.60839 2.62416 2.63665 2.64923 2.65817 2.68121 2.73627 2.73769 2.76072 2.77687 2.79448 2.82446 2.86009 2.88017 2.90035 2.91305 2.92122 2.93982 2.97807 2.98009 2.99958 3.00933 3.02602 3.03497 3.07562 3.08265 3.08667 3.10567 3.10781 3.12893 3.14690 3.17675 3.19906 3.20970 3.26970 3.49746 -10.31443 -10.30905 -10.30253 -10.30078 -10.29569 -10.29485 -10.29076 -10.29074 -10.29020 -10.28952 -10.28666 -10.28310 -10.27486 -0.95672 -0.91229 -0.87290 -0.85106 -0.80973 -0.77569 -0.76027 -0.74572 -0.67615 -0.65519 -0.65319 -0.62123 -0.58704 -0.57039 -0.55924 -0.53991 -0.52055 -0.51708 -0.51304 -0.50807 -0.49264 -0.47711 -0.46554 -0.46089 -0.45638 -0.45159 -0.42472 -0.41866 -0.41165 -0.40254 -0.39320 -0.39267 -0.39084 -0.34740 -0.31785 -0.23229 0.03814 0.12335 0.13103 0.14008 0.15232 0.15480 0.16790 0.17347 0.18253 0.19003 0.20265 0.20463 0.20547 0.21461 0.22064 0.22295 0.22719 0.23795 0.24213 0.24699 0.25568 0.27114 0.27419 0.28562 0.29624 0.30748 0.31681 0.32855 0.33666 0.34669 0.36450 0.37708 0.38142 0.38895 0.41962 0.43722 0.48078 0.48604 0.50750 0.51198 0.52019 0.52864 0.54697 0.55398 0.57550 0.58818 0.59141 0.60560 0.62316 0.63675 0.66192 0.66591 0.67491 0.68175 0.69007 0.70405 0.70874 0.71218 0.71844 0.72284 0.72845 0.73178 0.74219 0.74692 0.75051 0.75188 0.75943 0.76184 0.76505 0.77342 0.77608 0.77776 0.78191 0.78859 0.79051 0.79360 0.79835 0.80253 0.80707 0.81140 0.81961 0.82331 0.82665 0.83251 0.83785 0.85049 0.85132 0.86249 0.89529 0.89900 0.90891 0.93658 0.96283 0.99775 1.03475 1.05070 1.06892 1.10955 1.12849 1.12958 1.14774 1.16824 1.19807 1.22691 1.26205 1.29355 1.32026 1.32729 1.32896 1.34697 1.38856 1.39330 1.40596 1.42382 1.44831 1.45750 1.48190 1.52994 1.54333 1.58191 1.60233 1.63304 1.64849 1.65589 1.67649 1.68346 1.71489 1.72460 1.73272 1.74354 1.76041 1.77384 1.79281 1.80579 1.81343 1.82681 1.83983 1.84522 1.86336 1.86720 1.88498 1.89297 1.89392 1.89944 1.90882 1.91934 1.91952 1.93089 1.93348 1.94088 1.94537 1.95159 1.96274 1.97179 1.97814 1.99088 2.00193 2.01186 2.02233 2.03498 2.03980 2.04596 2.05271 2.06299 2.08116 2.08587 2.11270 2.11698 2.13728 2.14265 2.15633 2.16638 2.18882 2.19864 2.21592 2.22583 2.24741 2.26459 2.28376 2.29667 2.32917 2.33561 2.34195 2.35582 2.36759 2.38947 2.40321 2.42777 2.44685 2.46853 2.47997 2.51471 2.53059 2.53559 2.55106 2.56452 2.58445 2.60894 2.62535 2.63635 2.64918 2.65751 2.68091 2.73571 2.73871 2.76318 2.77662 2.79370 2.82508 2.86048 2.88041 2.90081 2.91535 2.92021 2.93875 2.97732 2.98112 3.00054 3.00913 3.02559 3.03646 3.07509 3.08181 3.08629 3.10506 3.10733 3.12843 3.14404 3.17636 3.19821 3.20831 3.27352 3.49311 0.5633 -0.3483 -0.2180 0.6973 -80.7631 -78.5332 -82.1954 1.5267 2.0802 0.2847 -0.2659 1.9640 -1.6981 1.5267 2.0802 0.2847 13.0803 -1.3376 -0.5962 2.3886 1.5946 -10.0856 1.6035 0.8447 -0.8250 -2.4150 -3276.5057 -912.1766 -253.8303 0.4159 55.9772 14.1488 -0.4996 2.8425 0.0258 -685.7169 -594.3043 -196.4305 3.8732 2.3704 -2.1735 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;24;27;3;4;6;7;8;11;12;13;18;19;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.363,1.1003,-.3616;-1.6751,-.2729,-.4277;-1.89,1.6891,.4438;-2.2403,1.6744,-1.2912;-2.4131,-1.0974,.6509;-1.944,-.9098,1.644;-2.3554,-2.187,.4833;-1.9134,-.736,-1.4053;-3.7992,-.5583,.5849;-3.8346,.8129,-.0045;-4.241,1.5607,.6917;-4.4912,.8507,-.8939;-4.6831,-1.074,1.0063;-.1581,-.2329,-.3124;.5138,-1.5936,-.2174;.4444,.9354,-.3432;2.0024,-1.6721,-.5485;.3391,-2.0022,.7954;-.0311,-2.2714,-.8981;1.5704,1.8712,-.3362;2.9872,-1.0741,.4743;2.2426,-2.7408,-.668;2.1749,-1.217,-1.5403;2.755,1.5331,.5791;1.9384,1.9964,-1.3722;1.1891,2.8682,-.0426;3.5798,.3115,.1774;2.5238,-1.0647,1.477;3.8383,-1.7688,.5554;3.4188,2.4133,.5897;2.3908,1.4086,1.6133;3.8412,.3779,-.8945;4.5384,.3794,.7187; 0.000000 1.537356 0.000000 1.104097 2.157610 0.000000 1.099522 2.203906 1.770122 0.000000 2.420194 1.545259 2.842696 3.388857 0.000000 2.870325 2.184087 2.863207 3.921990 1.114297 0.000000 3.394181 2.226346 3.904169 4.251211 1.103987 1.774226 0.000000 2.159602 1.107657 3.049770 2.435207 2.146642 3.054431 2.422263 0.000000 2.389434 2.370449 2.952241 3.306815 1.488730 2.165025 2.178972 2.747563 0.000000 1.541343 2.453935 2.179542 2.222570 2.469654 3.043023 3.380151 2.837719 1.492864 0.000000 2.201798 3.346528 2.367472 2.819133 3.226180 3.505266 4.200551 3.884630 2.167187 1.099600 0.000000 2.207870 3.067613 3.042781 2.429561 3.240290 4.003594 3.960530 3.069912 2.156570 1.106115 1.755251 0.000000 3.461476 3.427370 3.968992 4.335917 2.297795 2.817186 2.632630 3.688073 1.106744 2.302634 2.690087 2.711517 0.000000 2.577178 1.521903 2.695481 2.988606 2.600087 2.734120 3.046298 2.128055 3.764204 3.834797 4.571159 4.504238 4.787780 0.000000 3.943858 2.565040 4.122069 4.406584 3.093023 3.158008 3.012501 2.835031 4.507514 4.974437 5.777872 5.610844 5.364256 1.520479 0.000000 2.812287 2.441137 2.576165 2.941479 3.644938 3.613625 4.274504 3.079073 4.593539 4.294126 4.838821 4.966877 5.670123 1.314867 2.533112 0.000000 5.174790 3.936518 5.237673 5.454501 4.611479 4.578454 4.507795 4.116267 6.015356 6.367275 7.139264 6.974989 6.889976 2.606656 1.527047 3.044483 0.000000 4.273782 2.922843 4.326393 4.952209 2.900677 2.669363 2.718748 3.394032 4.387998 5.097433 5.803574 5.858622 5.111564 2.145840 1.106010 3.152300 2.163758 0.000000 4.134584 2.630226 4.576277 4.539283 3.074390 3.460586 2.705128 2.481463 4.396977 4.977806 5.910692 5.444275 5.167428 2.124810 1.104397 3.289082 2.148634 1.754288 0.000000 4.008334 3.890840 3.551889 3.933476 5.065097 4.899648 5.705503 4.480770 5.965216 5.517652 5.909718 6.172117 7.041555 2.723142 3.624310 1.464144 3.575865 4.219002 4.476855 0.000000 5.835408 4.815848 5.605672 6.164290 5.403276 5.070708 5.457307 5.259533 6.806937 7.094198 7.696514 7.842388 7.688781 3.349516 2.620355 3.342556 1.540587 2.824408 3.525222 3.367391 0.000000 6.004983 4.636394 6.159405 6.322881 5.110370 5.121055 4.772166 4.672746 6.544998 7.071165 7.898630 7.635005 7.317594 3.489839 2.123179 4.105317 1.101837 2.512097 2.332996 4.672522 2.153353 0.000000 5.229986 4.117235 5.376430 5.283643 5.085836 5.215344 5.055646 4.118703 6.375053 6.526415 7.339042 7.009297 7.317028 2.814085 2.156695 3.010155 1.104783 3.072866 2.527990 3.369365 2.176856 1.757071 0.000000 5.221692 4.888806 4.649559 5.335826 5.799432 5.402031 6.321713 5.556978 6.879774 6.654489 6.996889 7.425764 7.893334 3.521250 3.928543 2.558666 3.480052 4.287341 4.941515 1.534741 2.619593 4.481447 3.520133 0.000000 4.508491 4.370187 4.248386 4.191874 5.709585 5.711060 6.275336 4.722617 6.578498 6.049715 6.529447 6.548330 7.676530 3.238487 4.031224 2.101537 3.760316 4.821245 4.724160 1.106459 3.733232 4.798820 3.226455 2.165385 0.000000 3.980547 4.268274 3.332821 3.839950 5.402064 5.189812 6.196365 4.946989 6.084221 5.428057 5.633309 6.087747 7.150125 3.391802 4.515968 2.092961 4.640178 5.014462 5.351301 1.107010 4.363685 5.741169 4.461368 2.149616 1.757644 0.000000 6.019098 5.321730 5.646868 6.155297 6.174433 5.844176 6.446871 5.811757 7.441248 7.433558 7.936552 8.159555 8.419153 3.808879 3.631186 3.238997 2.636171 4.029536 4.567974 2.595032 1.535935 3.437852 2.694493 1.527721 2.816725 3.507158 0.000000 5.652261 4.678117 5.303953 6.153202 5.005610 4.473525 5.104223 5.301257 6.405649 6.793305 7.298684 7.648446 7.222226 3.329535 2.681544 3.411361 2.177879 2.473116 3.691126 3.579969 1.104682 2.736623 3.041184 2.758245 4.222574 4.422383 2.167474 0.000000 6.894119 5.796634 6.691986 7.226001 6.288045 5.946178 6.208156 6.163767 7.732886 8.114917 8.739468 8.851082 8.561533 4.368374 3.417621 4.431610 2.144343 3.515173 4.163779 4.380457 1.101587 2.233252 2.731883 3.475150 4.636998 5.373761 2.130143 1.752995 0.000000 6.004820 5.847893 5.359906 6.009073 6.807293 6.396385 7.383436 6.506142 7.805740 7.451588 7.707685 8.198157 8.830373 4.539808 5.014547 3.449853 4.471231 5.387324 6.005157 2.137208 3.515907 5.434113 4.389006 1.102519 2.492844 2.361764 2.147934 3.699282 4.203282 0.000000 5.156982 4.850233 4.446578 5.473097 5.503080 4.915935 6.060683 5.677807 6.575937 6.459781 6.697259 7.345711 7.521469 3.591620 3.985961 2.800123 3.783466 4.063465 5.071036 2.165184 2.795841 4.737423 4.109220 1.103510 3.076273 2.513288 2.163119 2.480549 3.648286 1.764645 0.000000 6.268855 5.574104 6.029680 6.230831 6.609169 6.447539 6.846526 5.883609 7.838461 7.739501 8.320848 8.345782 8.853563 4.087304 3.926467 3.486168 2.775484 4.559128 4.691880 2.774581 2.170508 3.511830 2.395278 2.164667 2.543272 3.736405 1.105286 3.072553 2.590525 2.554247 3.074897 0.000000 7.022520 6.351870 6.566173 7.187989 7.106921 6.673753 7.359729 6.883316 8.391215 8.415335 8.858479 9.184489 9.339744 4.847096 4.578890 4.265866 3.499310 4.828236 5.524552 3.485289 2.139718 4.114444 3.638308 2.128591 3.707556 4.241562 1.102959 2.592101 2.265331 2.325289 2.543896 1.757362 0.000000 1.6226445 0.4291000 0.3638074 Grimme-D2 -0.0261525066 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 294 294 294 294 294 MxSgAt= 33 MxSgA2= 33. 0 forward 156.13909999999998 0 1 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;24;27;3;4;6;7;8;11;12;13;18;19;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4091,1.1136,-.4267;-1.9392,-.3428,-.4142;-1.7141,1.7447,.1574;-2.4433,1.5135,-1.4488;-2.4536,-1.0346,.8208;-2.0979,-.5844,1.7635;-2.3166,-2.1212,.8213;-1.9722,-.9078,-1.3503;-3.7363,-.5693,.2806;-3.8147,.9293,.1835;-3.9507,1.435,1.1572;-4.6198,1.2666,-.4831;-4.4296,-1.2461,-.2219;.0489,-.2724,-.3296;.513,-1.684,-.2564;.5096,.8828,-.3303;2.0192,-1.809,-.5041;.2631,-2.0925,.7392;-.0372,-2.308,-.9812;1.4644,1.9861,-.2605;2.9411,-1.0534,.4741;2.2697,-2.8819,-.4629;2.2378,-1.486,-1.5362;2.7035,1.588,.5604;1.7727,2.2643,-1.2836;1.0133,2.8928,.1781;3.4648,.3457,.0748;2.4588,-.9951,1.466;3.8304,-1.6861,.6228;3.3947,2.4474,.5578;2.4017,1.4394,1.6113;3.5844,.3941,-1.0226;4.4853,.4314,.4814; 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;24;27;3;4;6;7;8;11;12;13;18;19;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4091,1.1136,-.4267;-1.9392,-.3428,-.4142;-1.7141,1.7447,.1574;-2.4433,1.5135,-1.4488;-2.4536,-1.0345,.8209;-2.0979,-.5844,1.7635;-2.3166,-2.1212,.8213;-1.9722,-.9078,-1.3503;-3.7363,-.5693,.2806;-3.8147,.9293,.1835;-3.9507,1.435,1.1572;-4.6198,1.2666,-.4831;-4.4296,-1.2461,-.2219;.0489,-.2724,-.3296;.513,-1.684,-.2564;.5096,.8828,-.3303;2.0192,-1.809,-.5041;.2631,-2.0925,.7393;-.0372,-2.308,-.9813;1.4644,1.9861,-.2605;2.9411,-1.0535,.4741;2.2697,-2.8819,-.463;2.2378,-1.486,-1.5363;2.7035,1.588,.5604;1.7727,2.2643,-1.2836;1.0133,2.8928,.1781;3.4648,.3457,.0748;2.4588,-.9951,1.466;3.8304,-1.6861,.6228;3.3947,2.4474,.5578;2.4017,1.4394,1.6113;3.5844,.3941,-1.0226;4.4853,.4314,.4814; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0261616243 1 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;24;27;3;4;6;7;8;11;12;13;18;19;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3865,1.1126,-.4212;-1.9506,-.3501,-.4101;-1.6837,1.7401,.1598;-2.422,1.5098,-1.4443;-2.4284,-1.0383,.8319;-2.069,-.5895,1.7736;-2.2932,-2.1247,.8269;-1.9275,-.9138,-1.3464;-3.6979,-.5707,.2737;-3.7912,.9292,.1896;-3.9321,1.4341,1.1632;-4.5956,1.2628,-.4796;-4.4006,-1.2494,-.2142;.0929,-.2717,-.3242;.5339,-1.6872,-.2522;.5333,.8768,-.3255;2.0422,-1.8117,-.4998;.2849,-2.0949,.7436;-.0158,-2.3112,-.9771;1.486,1.9848,-.2562;2.9643,-1.0562,.4783;2.2916,-2.885,-.4582;2.2604,-1.4888,-1.5319;2.7261,1.585,.5645;1.7948,2.2613,-1.2794;1.0373,2.8922,.1818;3.4879,.3429,.0791;2.482,-.9978,1.4703;3.8534,-1.6892,.6267;3.417,2.4447,.5613;2.4248,1.4367,1.6155;3.6076,.3913,-1.0183;4.5083,.4289,.4858; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0261669041 2 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;24;27;3;4;6;7;8;11;12;13;18;19;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3871,1.1144,-.42;-1.9859,-.3549,-.4105;-1.6784,1.7387,.158;-2.4238,1.5092,-1.444;-2.4257,-1.0393,.8387;-2.0643,-.5923,1.7802;-2.2928,-2.1256,.8286;-1.9051,-.9167,-1.3443;-3.683,-.5694,.262;-3.791,.9318,.1913;-3.937,1.4351,1.165;-4.5946,1.2619,-.4804;-4.3953,-1.2504,-.2093;.1123,-.27,-.3233;.5318,-1.6877,-.2522;.5345,.8752,-.325;2.0419,-1.8118,-.4998;.2834,-2.0946,.7437;-.0177,-2.3112,-.9775;1.4845,1.9863,-.2561;2.9641,-1.0562,.4783;2.2905,-2.8853,-.4579;2.2598,-1.489,-1.5318;2.7254,1.5849,.5642;1.7937,2.2613,-1.2795;1.0374,2.8941,.1814;3.4877,.3429,.079;2.4819,-.9979,1.4702;3.8531,-1.6895,.6263;3.4161,2.4447,.5606;2.4245,1.4367,1.6153;3.6076,.3912,-1.0183;4.508,.4291,.486; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0261614924 3 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;24;27;3;4;6;7;8;11;12;13;18;19;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3879,1.1165,-.4187;-2.0216,-.3595,-.4121;-1.6753,1.7352,.157;-2.4251,1.5101,-1.4431;-2.4213,-1.0406,.8468;-2.0609,-.5941,1.7876;-2.2915,-2.1271,.8318;-1.8869,-.9213,-1.3385;-3.6708,-.5679,.2492;-3.791,.9348,.1932;-3.9429,1.4333,1.1679;-4.5942,1.2617,-.4807;-4.3921,-1.253,-.201;.1306,-.2728,-.3224;.5309,-1.6886,-.2521;.5384,.8782,-.3246;2.0416,-1.8128,-.4997;.2814,-2.0947,.7438;-.0202,-2.3092,-.9785;1.4839,1.9883,-.2559;2.9639,-1.0564,.4782;2.2911,-2.8861,-.458;2.2587,-1.4895,-1.5318;2.7246,1.5851,.5638;1.7928,2.2628,-1.2796;1.0361,2.896,.1814;3.4873,.3429,.0789;2.4819,-.9981,1.4702;3.8528,-1.6898,.6258;3.4158,2.4444,.5603;2.424,1.4368,1.6151;3.6077,.3911,-1.0184;4.5075,.4293,.4863; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0261579292 4 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;24;27;3;4;6;7;8;11;12;13;18;19;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3888,1.1185,-.4174;-2.0575,-.364,-.4143;-1.673,1.7319,.1579;-2.4259,1.5121,-1.4419;-2.4171,-1.0417,.855;-2.058,-.5938,1.7942;-2.2896,-2.1281,.8358;-1.8731,-.9239,-1.3318;-3.6586,-.5668,.2361;-3.7916,.9376,.1953;-3.9475,1.4311,1.1711;-4.5943,1.2625,-.4803;-4.391,-1.2551,-.1919;.1493,-.2729,-.3215;.5305,-1.6901,-.2519;.5419,.8784,-.3243;2.0416,-1.8142,-.4996;.2798,-2.0954,.7438;-.0219,-2.3076,-.9795;1.4835,1.9909,-.2557;2.9636,-1.0565,.4781;2.2923,-2.8872,-.4581;2.2579,-1.4903,-1.5316;2.7239,1.5855,.5635;1.7924,2.2651,-1.2794;1.0352,2.8979,.1818;3.4868,.3429,.0787;2.4819,-.9982,1.4702;3.8526,-1.6898,.6255;3.4159,2.4442,.5604;2.4233,1.4369,1.6147;3.6077,.391,-1.0185;4.5068,.4296,.4866; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0261513342 5 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;24;27;3;4;6;7;8;11;12;13;18;19;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3896,1.1205,-.416;-2.0934,-.3686,-.417;-1.6701,1.7274,.1594;-2.4267,1.5151,-1.4403;-2.413,-1.0425,.8635;-2.0542,-.5925,1.8011;-2.2873,-2.1289,.841;-1.8569,-.9267,-1.3244;-3.647,-.5656,.2228;-3.7926,.9402,.1975;-3.9526,1.4284,1.1749;-4.5949,1.2637,-.4793;-4.3897,-1.2575,-.1815;.1675,-.2741,-.3207;.5304,-1.6917,-.2517;.5461,.8797,-.3241;2.0418,-1.816,-.4996;.2781,-2.0962,.7438;-.0238,-2.3056,-.9808;1.4834,1.9939,-.2555;2.9633,-1.0568,.4779;2.2937,-2.8887,-.4582;2.257,-1.4915,-1.5315;2.7234,1.586,.5632;1.7921,2.2682,-1.2792;1.0343,2.9003,.1824;3.4862,.343,.0786;2.4817,-.9985,1.4701;3.8525,-1.6898,.6252;3.4162,2.444,.5606;2.4225,1.4371,1.6143;3.6077,.3909,-1.0186;4.5059,.4299,.4869; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0261448578 6 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;24;27;3;4;6;7;8;11;12;13;18;19;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3906,1.1224,-.4145;-2.129,-.3734,-.4205;-1.6678,1.7219,.1624;-2.427,1.5193,-1.4381;-2.4091,-1.0428,.8721;-2.0512,-.5885,1.8065;-2.2845,-2.1291,.8474;-1.849,-.9278,-1.3156;-3.636,-.5648,.2092;-3.7941,.9428,.2;-3.9569,1.4248,1.1793;-4.5963,1.2655,-.4775;-4.3893,-1.2596,-.1711;.1861,-.275,-.3199;.5307,-1.6938,-.2514;.5506,.8805,-.3239;2.0424,-1.8183,-.4994;.2767,-2.0973,.7437;-.0253,-2.3037,-.9821;1.4835,1.9974,-.2554;2.963,-1.0571,.4778;2.2958,-2.8906,-.4582;2.2565,-1.4931,-1.5314;2.7229,1.5867,.563;1.7921,2.2722,-1.2789;1.0335,2.9027,.1835;3.4855,.3431,.0783;2.4815,-.9989,1.47;3.8526,-1.6896,.6251;3.4169,2.4439,.5613;2.4216,1.4375,1.6138;3.6075,.3909,-1.0188;4.505,.4301,.4872; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0261343396 7 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;24;27;3;4;6;7;8;11;12;13;18;19;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3921,1.1242,-.4129;-2.1641,-.3782,-.425;-1.6646,1.7135,.1667;-2.4273,1.5256,-1.4349;-2.4055,-1.0423,.8805;-2.0478,-.5814,1.8111;-2.2812,-2.1286,.8563;-1.839,-.9307,-1.3081;-3.6269,-.5641,.1958;-3.7964,.9452,.2029;-3.9619,1.4198,1.1849;-4.5986,1.2683,-.4746;-4.3886,-1.2621,-.1605;.2053,-.2764,-.3189;.5316,-1.6963,-.251;.5561,.882,-.324;2.0433,-1.8214,-.4993;.2751,-2.0988,.7436;-.027,-2.3011,-.9838;1.484,2.0017,-.2552;2.9627,-1.0576,.4776;2.2985,-2.8932,-.458;2.2561,-1.4957,-1.5313;2.7226,1.5878,.5627;1.7921,2.2776,-1.2785;1.0326,2.9056,.1851;3.4845,.3432,.078;2.4811,-.9995,1.4697;3.8528,-1.6892,.6252;3.418,2.4437,.5623;2.4205,1.4379,1.6133;3.6071,.3909,-1.019;4.5038,.4303,.4874; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0261214505 8 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;24;27;3;4;6;7;8;11;12;13;18;19;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3944,1.1254,-.411;-2.1973,-.3832,-.4315;-1.6626,1.7024,.1738;-2.4271,1.5348,-1.4301;-2.403,-1.0403,.8883;-2.046,-.568,1.8121;-2.2771,-2.1263,.8681;-1.8473,-.9321,-1.3014;-3.6212,-.5641,.1837;-3.7998,.9472,.2063;-3.9656,1.4131,1.1918;-4.6023,1.2727,-.4697;-4.3909,-1.265,-.1509;.227,-.2777,-.318;.5335,-1.6996,-.2506;.563,.8832,-.3242;2.0451,-1.8258,-.4991;.2742,-2.101,.7435;-.028,-2.2983,-.9857;1.4849,2.0072,-.2549;2.9626,-1.0583,.4773;2.3027,-2.897,-.4573;2.2567,-1.4998,-1.5311;2.7225,1.5893,.5625;1.7928,2.2852,-1.2776;1.0316,2.9088,.1877;3.4831,.3433,.0775;2.4805,-1.0003,1.4693;3.8536,-1.6884,.6258;3.4201,2.4435,.564;2.4192,1.4387,1.6126;3.6063,.391,-1.0194;4.5023,.4305,.4872; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0260910029 9 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;24;27;3;4;6;7;8;11;12;13;18;19;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3983,1.1255,-.4092;-2.226,-.3875,-.4405;-1.658,1.6831,.1836;-2.4288,1.5501,-1.4223;-2.4023,-1.0358,.8935;-2.0434,-.5475,1.8096;-2.272,-2.1215,.8868;-1.8316,-.9411,-1.3005;-3.6234,-.5647,.1755;-3.8051,.9486,.2107;-3.9727,1.4039,1.2012;-4.6079,1.2796,-.4627;-4.3954,-1.2706,-.1382;.2502,-.2798,-.3167;.5369,-1.7036,-.2505;.5723,.8855,-.3249;2.048,-1.8325,-.4988;.2726,-2.1041,.7425;-.0297,-2.2937,-.989;1.4866,2.0145,-.2544;2.9624,-1.0596,.4769;2.3084,-2.9032,-.4553;2.2585,-1.5076,-1.5313;2.7227,1.5916,.5625;1.7934,2.2975,-1.2761;1.0303,2.9133,.1917;3.481,.3435,.0768;2.4794,-1.002,1.4685;3.855,-1.6871,.6268;3.4234,2.4432,.5667;2.4173,1.4399,1.6117;3.6043,.3911,-1.0202;4.5,.4307,.4866; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0260644785 10 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;24;27;3;4;6;7;8;11;12;13;18;19;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4035,1.1245,-.4066;-2.2453,-.392,-.4505;-1.662,1.6651,.1985;-2.4283,1.5672,-1.4124;-2.4048,-1.0288,.895;-2.0475,-.5157,1.7965;-2.2678,-2.1132,.9055;-1.8855,-.9393,-1.3033;-3.6296,-.5667,.1715;-3.811,.9486,.2149;-3.9722,1.3947,1.2098;-4.6154,1.2881,-.4525;-4.41,-1.2734,-.1281;.2734,-.2805,-.316;.5417,-1.7077,-.2505;.5822,.886,-.3263;2.0526,-1.8404,-.498;.2746,-2.1084,.7414;-.0271,-2.2902,-.9922;1.4888,2.0221,-.2537;2.9629,-1.0608,.4768;2.3159,-2.9104,-.4503;2.2642,-1.519,-1.5314;2.7238,1.5945,.5626;1.7957,2.3122,-1.2734;1.0286,2.9155,.1983;3.4789,.3439,.0759;2.4782,-1.0036,1.4676;3.8579,-1.6844,.6297;3.4288,2.4429,.5709;2.4161,1.4416,1.6111;3.601,.3915,-1.0212;4.4985,.4306,.4842; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0260174117 11 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;24;27;3;4;6;7;8;11;12;13;18;19;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4105,1.1222,-.4045;-2.2661,-.3949,-.4598;-1.6636,1.6471,.2079;-2.4325,1.5803,-1.4031;-2.4085,-1.021,.8929;-2.0478,-.4924,1.7846;-2.2669,-2.1049,.9204;-1.8675,-.9501,-1.3173;-3.6412,-.5672,.1717;-3.8183,.9483,.2204;-3.9755,1.3908,1.2176;-4.6224,1.2939,-.4442;-4.4194,-1.275,-.1191;.2937,-.2824,-.3147;.5485,-1.7113,-.2513;.5936,.8879,-.3284;2.0589,-1.8499,-.4969;.2769,-2.1111,.7397;-.0246,-2.287,-.9954;1.492,2.03,-.2523;2.9642,-1.0625,.4767;2.322,-2.9194,-.4418;2.2727,-1.5337,-1.5314;2.7257,1.5978,.5631;1.7973,2.3268,-1.2704;1.0268,2.9181,.2053;3.4766,.3444,.0744;2.4775,-1.0052,1.4664;3.8616,-1.6817,.633;3.434,2.4431,.5737;2.4165,1.4436,1.6109;3.5959,.392,-1.023;4.4975,.4308,.4795; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0259618387 12 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;24;27;3;4;6;7;8;11;12;13;18;19;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4199,1.12,-.4024;-2.2819,-.3981,-.4694;-1.6652,1.6313,.212;-2.443,1.59,-1.3951;-2.4139,-1.0133,.8903;-2.0465,-.4779,1.7744;-2.2708,-2.0965,.9281;-1.8918,-.9528,-1.3208;-3.6515,-.5669,.1712;-3.8276,.9486,.2262;-3.9852,1.3879,1.2254;-4.6303,1.2984,-.4379;-4.441,-1.2817,-.0921;.3141,-.283,-.3145;.5563,-1.7146,-.2528;.6064,.8889,-.3311;2.0665,-1.8609,-.4948;.2786,-2.1134,.737;-.0212,-2.2825,-.9993;1.4956,2.0383,-.25;2.9663,-1.0644,.4769;2.3283,-2.9302,-.4304;2.2832,-1.552,-1.531;2.7284,1.6015,.5642;1.7997,2.3424,-1.2663;1.0248,2.9206,.213;3.4741,.3449,.0724;2.4773,-1.0071,1.4656;3.8664,-1.6787,.6367;3.4404,2.4436,.5764;2.4182,1.4462,1.6115;3.5886,.3924,-1.0256;4.4969,.431,.4725; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0259082188 13 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;24;27;3;4;6;7;8;11;12;13;18;19;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4304,1.1187,-.4017;-2.3016,-.4001,-.4763;-1.6742,1.6238,.2145;-2.4536,1.5962,-1.3906;-2.42,-1.0083,.8862;-2.0491,-.4624,1.7619;-2.2758,-2.0906,.9303;-1.9133,-.9525,-1.3321;-3.6646,-.5671,.1763;-3.8363,.9488,.2316;-3.9871,1.3878,1.2308;-4.6399,1.3017,-.4297;-4.4371,-1.2729,-.1074;.3322,-.2834,-.3153;.5649,-1.7168,-.2545;.6186,.8891,-.3342;2.0754,-1.8712,-.4915;.2835,-2.1147,.7344;-.0131,-2.2812,-1.0027;1.4998,2.045,-.2474;2.9702,-1.0659,.4778;2.3348,-2.9402,-.4153;2.298,-1.5721,-1.5295;2.7325,1.6049,.5654;1.8041,2.3566,-1.2613;1.0234,2.9206,.2217;3.4727,.3455,.0696;2.4793,-1.0081,1.4654;3.8734,-1.6748,.6414;3.4481,2.4439,.5785;2.4229,1.4489,1.6129;3.5795,.3929,-1.0291;4.4986,.4315,.462; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0258397234 14 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;24;27;3;4;6;7;8;11;12;13;18;19;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4416,1.1176,-.4019;-2.3144,-.3999,-.4828;-1.6788,1.6121,.2158;-2.4697,1.6055,-1.3857;-2.4267,-1.0043,.8822;-2.0494,-.4491,1.7508;-2.2805,-2.0861,.9359;-1.9261,-.9549,-1.3388;-3.6736,-.5657,.1744;-3.846,.9491,.2373;-3.9938,1.3843,1.2403;-4.6529,1.3065,-.4179;-4.4792,-1.2835,-.0599;.3449,-.2844,-.3168;.5739,-1.7183,-.2571;.6288,.8906,-.3374;2.0845,-1.8814,-.4871;.2869,-2.1162,.7303;-.0045,-2.2776,-1.0089;1.504,2.0504,-.2438;2.9749,-1.0671,.4789;2.3412,-2.9504,-.3925;2.317,-1.5994,-1.5278;2.7371,1.6073,.567;1.8076,2.3752,-1.2539;1.0222,2.9191,.2339;3.4716,.3459,.0661;2.4831,-1.0089,1.466;3.8816,-1.67,.6462;3.4565,2.4433,.5802;2.4293,1.4512,1.6148;3.5657,.3929,-1.0341;4.5022,.4325,.4457; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0257830210 15 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;24;27;3;4;6;7;8;11;12;13;18;19;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4531,1.1177,-.4034;-2.3314,-.4015,-.4904;-1.6826,1.6063,.2109;-2.484,1.6093,-1.3852;-2.4324,-1.0012,.8785;-2.049,-.4502,1.745;-2.2864,-2.0831,.9331;-1.9431,-.9573,-1.3444;-3.6884,-.5655,.1825;-3.8558,.9505,.2424;-4.0016,1.3848,1.2452;-4.6622,1.3087,-.4128;-4.475,-1.278,-.0647;.3605,-.2838,-.321;.582,-1.72,-.2603;.6404,.8908,-.3407;2.0938,-1.8905,-.4813;.2853,-2.1162,.7252;.003,-2.2753,-1.0151;1.5083,2.056,-.2393;2.9805,-1.0679,.481;2.3458,-2.9588,-.3772;2.3293,-1.6163,-1.5232;2.742,1.6091,.5687;1.8099,2.3867,-1.2478;1.0221,2.9191,.2431;3.4716,.3463,.0622;2.4878,-1.0078,1.4675;3.8887,-1.6675,.6501;3.4624,2.4437,.582;2.4348,1.4507,1.6164;3.5566,.3925,-1.0386;4.5053,.4335,.4333; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0257148434 16 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;24;27;3;4;6;7;8;11;12;13;18;19;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4671,1.1174,-.405;-2.3512,-.4014,-.4929;-1.6969,1.6085,.2031;-2.503,1.6079,-1.3866;-2.4406,-1.0009,.8742;-2.0526,-.4454,1.737;-2.2955,-2.0825,.9261;-1.9641,-.9537,-1.3514;-3.6967,-.5634,.1825;-3.8657,.9518,.2491;-4.0022,1.3884,1.2517;-4.6755,1.3105,-.4016;-4.4959,-1.2749,-.0503;.3732,-.2846,-.3255;.5916,-1.7206,-.2633;.6494,.8918,-.3439;2.1041,-1.8988,-.4745;.2891,-2.1139,.7211;.0167,-2.2764,-1.0199;1.5134,2.0595,-.2347;2.9879,-1.0682,.4835;2.3521,-2.9668,-.3566;2.3482,-1.6367,-1.5177;2.7485,1.6103,.5701;1.8148,2.3982,-1.2405;1.0234,2.9164,.2542;3.4731,.3465,.0572;2.4953,-1.0052,1.4699;3.8988,-1.6631,.6559;3.4709,2.4434,.584;2.4443,1.4496,1.6183;3.5453,.3916,-1.0446;4.5114,.4346,.4155; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0256469848 17 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;24;27;3;4;6;7;8;11;12;13;18;19;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4808,1.1176,-.4089;-2.3599,-.4009,-.5013;-1.6981,1.5993,.1988;-2.5238,1.6157,-1.3878;-2.448,-.9985,.8698;-2.052,-.4435,1.7302;-2.3014,-2.0808,.9273;-1.9792,-.9584,-1.3573;-3.7146,-.5632,.1915;-3.8762,.9529,.2544;-4.0092,1.3854,1.2608;-4.6898,1.3153,-.3898;-4.5093,-1.2766,-.035;.3844,-.2842,-.3325;.6005,-1.7217,-.2671;.6594,.8926,-.3469;2.1138,-1.9065,-.4675;.2878,-2.1128,.7155;.0267,-2.2745,-1.0279;1.5184,2.0635,-.2296;2.9949,-1.0683,.4864;2.3585,-2.9738,-.3368;2.3644,-1.6566,-1.5122;2.7545,1.6106,.5719;1.8181,2.4128,-1.2326;1.025,2.915,.2662;3.475,.3465,.0529;2.5019,-1.0028,1.4725;3.9074,-1.6597,.661;3.4782,2.4423,.5865;2.4516,1.4475,1.6201;3.5348,.3902,-1.0495;4.5168,.4359,.3997; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0255815838 18 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;24;27;3;4;6;7;8;11;12;13;18;19;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4936,1.1184,-.4108;-2.384,-.4017,-.502;-1.7131,1.6063,.1863;-2.5445,1.6109,-1.3908;-2.4549,-.9992,.8671;-2.0562,-.4467,1.725;-2.3109,-2.0808,.9175;-1.9993,-.9544,-1.3622;-3.7185,-.5612,.1896;-3.8848,.9546,.261;-4.0093,1.388,1.2666;-4.7025,1.3168,-.3779;-4.5217,-1.2714,-.0283;.3945,-.2841,-.3386;.6084,-1.7215,-.2708;.6672,.8925,-.3498;2.1236,-1.9127,-.4595;.2887,-2.1104,.7099;.0412,-2.2759,-1.0345;1.523,2.0656,-.2246;3.0027,-1.0675,.4897;2.3625,-2.9795,-.3128;2.3841,-1.6777,-1.5056;2.7614,1.6106,.573;1.8216,2.4237,-1.2244;1.0271,2.9106,.2792;3.4779,.3466,.0477;2.51,-.9983,1.4757;3.917,-1.6556,.6674;3.4858,2.4418,.5879;2.462,1.4448,1.6219;3.5228,.3884,-1.0557;4.5246,.4372,.3798; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0255150277 19 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;24;27;3;4;6;7;8;11;12;13;18;19;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5081,1.1183,-.4161;-2.3885,-.3998,-.5087;-1.7207,1.6084,.1754;-2.5678,1.6101,-1.3966;-2.4631,-.9987,.8616;-2.0577,-.4443,1.7186;-2.3181,-2.0814,.9136;-2.0168,-.9552,-1.3703;-3.7367,-.5608,.1995;-3.8942,.9555,.2672;-4.0091,1.388,1.2753;-4.7164,1.3206,-.3643;-4.5373,-1.2697,-.0197;.4034,-.2844,-.3465;.6173,-1.7223,-.2748;.6742,.8945,-.352;2.133,-1.919,-.4517;.2888,-2.1076,.7048;.0535,-2.2776,-1.0408;1.528,2.0681,-.2187;3.01,-1.0669,.4931;2.3677,-2.9844,-.2928;2.4005,-1.6953,-1.4979;2.7683,1.6099,.5746;1.825,2.4338,-1.2161;1.0303,2.9082,.2909;3.4807,.3463,.0426;2.5173,-.9932,1.4788;3.9254,-1.6522,.6738;3.4932,2.4407,.5893;2.4722,1.4414,1.6239;3.5122,.3864,-1.0612;4.5312,.438,.3617; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0254492605 20 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;24;27;3;4;6;7;8;11;12;13;18;19;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5221,1.1192,-.4191;-2.4114,-.4012,-.5111;-1.7265,1.6046,.1668;-2.5906,1.6131,-1.3987;-2.4697,-.9982,.8598;-2.0607,-.4452,1.7135;-2.3246,-2.0804,.9111;-2.035,-.957,-1.3726;-3.7414,-.5591,.1969;-3.9035,.9571,.2744;-4.0115,1.3853,1.285;-4.7307,1.3248,-.3492;-4.5472,-1.2691,-.011;.4117,-.2834,-.3542;.6251,-1.7216,-.2789;.6832,.8933,-.3546;2.1426,-1.9246,-.4431;.2874,-2.1045,.6985;.0661,-2.277,-1.0486;1.533,2.0698,-.2132;3.0179,-1.0657,.497;2.3725,-2.9893,-.271;2.4179,-1.7141,-1.4903;2.7758,1.6096,.5754;1.8277,2.446,-1.2077;1.0326,2.9041,.3043;3.4843,.3462,.0372;2.5244,-.9877,1.482;3.9342,-1.6486,.6812;3.5011,2.4399,.5905;2.4825,1.4383,1.625;3.5026,.384,-1.0667;4.538,.439,.3441; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0253752246 21 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;24;27;3;4;6;7;8;11;12;13;18;19;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5359,1.1199,-.4237;-2.4216,-.3989,-.5162;-1.7428,1.6133,.1526;-2.611,1.6086,-1.4041;-2.4782,-.9983,.8543;-2.064,-.4469,1.7076;-2.3323,-2.0806,.9026;-2.0533,-.9539,-1.381;-3.7585,-.5593,.207;-3.9125,.9573,.2799;-4.0108,1.3867,1.2904;-4.7431,1.3266,-.3377;-4.5635,-1.2674,-.0018;.4228,-.2841,-.363;.6338,-1.7224,-.283;.6895,.8959,-.3565;2.1519,-1.9294,-.4353;.2882,-2.1013,.6931;.0798,-2.2802,-1.0541;1.5385,2.0717,-.2076;3.0252,-1.0646,.501;2.3773,-2.9929,-.2529;2.4337,-1.7286,-1.4825;2.7835,1.6085,.5764;1.8313,2.4532,-1.2001;1.0371,2.9014,.3149;3.4885,.3455,.0327;2.5307,-.9817,1.485;3.9418,-1.6456,.6887;3.5087,2.4388,.5908;2.4934,1.435,1.6265;3.4956,.3813,-1.0713;4.5453,.4391,.3287; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0253058124 22 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;24;27;3;4;6;7;8;11;12;13;18;19;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5522,1.1192,-.4272;-2.44,-.4008,-.52;-1.7427,1.6051,.1433;-2.6373,1.6108,-1.4066;-2.4857,-.9978,.8518;-2.0665,-.4436,1.7013;-2.3399,-2.0802,.9012;-2.0725,-.9576,-1.3838;-3.7654,-.557,.2057;-3.9229,.9597,.2889;-4.0132,1.3859,1.302;-4.7583,1.3307,-.3216;-4.574,-1.2644,.0045;.4295,-.2831,-.3714;.6425,-1.7214,-.2873;.6979,.8951,-.3589;2.1618,-1.9346,-.4271;.2886,-2.0971,.6872;.0933,-2.2807,-1.0611;1.5442,2.0729,-.2022;3.0329,-1.0634,.5052;2.3825,-2.9973,-.2323;2.4517,-1.7459,-1.4747;2.7919,1.6082,.5769;1.8348,2.4641,-1.1922;1.0408,2.8975,.3274;3.4929,.3451,.0282;2.5369,-.9758,1.488;3.9502,-1.642,.6974;3.5176,2.438,.5908;2.5051,1.4329,1.6276;3.4883,.3785,-1.0759;4.5525,.4394,.3133; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0252251721 23 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;24;27;3;4;6;7;8;11;12;13;18;19;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5654,1.1211,-.4312;-2.4559,-.3982,-.5239;-1.7627,1.6135,.132;-2.657,1.6097,-1.4107;-2.4941,-.9977,.8473;-2.0706,-.4481,1.6961;-2.3471,-2.08,.893;-2.0905,-.9537,-1.3907;-3.7812,-.5583,.2141;-3.9316,.9588,.2932;-4.0131,1.3845,1.307;-4.7712,1.333,-.3097;-4.5913,-1.2656,.0178;.4411,-.2831,-.3798;.6507,-1.7221,-.2917;.7063,.896,-.3608;2.171,-1.9383,-.4198;.2887,-2.0948,.6811;.1061,-2.2824,-1.068;1.5502,2.0744,-.1975;3.0399,-1.0621,.5095;2.3876,-2.9995,-.2164;2.4668,-1.758,-1.4668;2.8002,1.6074,.5773;1.8387,2.4712,-1.1854;1.0455,2.8943,.3374;3.498,.3442,.0245;2.5424,-.9696,1.4911;3.9571,-1.6394,.7057;3.5259,2.4372,.5897;2.5168,1.4309,1.6287;3.4839,.3754,-1.0793;4.5599,.4391,.3005; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0251471781 24 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;24;27;3;4;6;7;8;11;12;13;18;19;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5827,1.1195,-.4347;-2.4711,-.4003,-.5285;-1.7654,1.6077,.1212;-2.6836,1.6091,-1.4132;-2.5024,-.9975,.8438;-2.0729,-.4436,1.6891;-2.3561,-2.0799,.8909;-2.1107,-.9573,-1.3948;-3.7901,-.5553,.215;-3.943,.9616,.3028;-4.0161,1.3855,1.3178;-4.7864,1.3361,-.2938;-4.6012,-1.261,.0224;.4488,-.2833,-.388;.6603,-1.7215,-.2966;.7123,.8979,-.3627;2.1811,-1.9432,-.4123;.2903,-2.0917,.6741;.1208,-2.2833,-1.0753;1.5568,2.0753,-.1929;3.047,-1.0609,.5139;2.3929,-3.0038,-.1956;2.4857,-1.7756,-1.4598;2.8092,1.6071,.5776;1.8432,2.4795,-1.1786;1.0518,2.8914,.3473;3.5031,.3434,.0212;2.5469,-.9636,1.4937;3.9644,-1.6361,.7156;3.5355,2.4364,.5886;2.5292,1.43,1.6297;3.4789,.3721,-1.0826;4.5676,.4384,.2874; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0250656204 25 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;24;27;3;4;6;7;8;11;12;13;18;19;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5967,1.1216,-.4387;-2.4889,-.3978,-.5316;-1.7829,1.6152,.1101;-2.7058,1.6079,-1.4178;-2.5107,-.9977,.8397;-2.078,-.4483,1.6837;-2.3635,-2.0801,.883;-2.1293,-.9538,-1.4011;-3.8046,-.5571,.2216;-3.9516,.9605,.3072;-4.015,1.3829,1.324;-4.8003,1.3388,-.2804;-4.6199,-1.2624,.0367;.4581,-.2817,-.3949;.6674,-1.7215,-.3008;.7252,.8945,-.3653;2.1895,-1.9451,-.4058;.2904,-2.0897,.6679;.1334,-2.2842,-1.0827;1.5634,2.0763,-.1891;3.0535,-1.0594,.5184;2.3979,-3.0037,-.1842;2.4991,-1.7827,-1.4511;2.8182,1.6071,.5776;1.848,2.4872,-1.1727;1.0549,2.8868,.3574;3.5088,.3428,.0185;2.5512,-.9572,1.4966;3.9703,-1.6336,.7248;3.5445,2.4363,.5865;2.5415,1.4296,1.6306;3.4766,.3691,-1.0849;4.575,.4378,.277; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0261427309 1 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;24;27;3;4;6;7;8;11;12;13;18;19;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.385,1.1091,-.4235;-1.8814,-.3408,-.4097;-1.6978,1.7438,.1636;-2.4181,1.5118,-1.4447;-2.4322,-1.0362,.8185;-2.0802,-.5846,1.762;-2.2935,-2.123,.8242;-1.9704,-.9073,-1.3455;-3.7283,-.5733,.296;-3.7916,.9241,.1861;-3.9229,1.4305,1.1598;-4.5974,1.2649,-.4779;-4.4121,-1.2482,-.221;.0514,-.2785,-.3262;.5387,-1.6862,-.2519;.5325,.8833,-.3265;2.0427,-1.8118,-.4998;.2877,-2.0955,.7435;-.0121,-2.3101,-.9767;1.4893,1.9821,-.2562;2.9645,-1.0561,.4784;2.2943,-2.8843,-.459;2.2617,-1.4886,-1.532;2.7275,1.5855,.565;1.7971,2.2618,-1.2792;1.0358,2.888,.1829;3.4882,.343,.0791;2.4821,-.9977,1.4704;3.8539,-1.6884,.6276;3.419,2.4446,.5629;2.4252,1.4367,1.6158;3.6077,.3914,-1.0183;4.5087,.4286,.4855; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0261338460 2 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;24;27;3;4;6;7;8;11;12;13;18;19;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3837,1.1073,-.4245;-1.8471,-.3363,-.409;-1.7054,1.747,.1657;-2.416,1.5125,-1.4449;-2.4338,-1.0348,.8113;-2.0863,-.5829,1.7568;-2.2937,-2.1219,.8227;-1.9863,-.9024,-1.3427;-3.7426,-.5747,.307;-3.7917,.9213,.1842;-3.9179,1.429,1.1579;-4.598,1.266,-.4773;-4.418,-1.2474,-.2236;.0293,-.2815,-.3273;.5409,-1.6855,-.2518;.5317,.8859,-.3272;2.0431,-1.8116,-.4999;.2893,-2.0958,.7434;-.01,-2.3098,-.9764;1.491,1.9805,-.2563;2.9646,-1.0561,.4785;2.2953,-2.8839,-.4593;2.2625,-1.4885,-1.5321;2.7282,1.5857,.5653;1.7982,2.2619,-1.2791;1.035,2.8856,.1835;3.4884,.343,.0792;2.4821,-.9977,1.4705;3.8541,-1.688,.628;3.4199,2.4445,.5637;2.4254,1.4367,1.6159;3.6077,.3915,-1.0182;4.509,.4284,.4853; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0261275399 3 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;24;27;3;4;6;7;8;11;12;13;18;19;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3816,1.1054,-.4254;-1.8134,-.3319,-.408;-1.714,1.7523,.1679;-2.4136,1.5127,-1.4452;-2.4351,-1.0329,.8037;-2.0928,-.5822,1.7522;-2.2939,-2.1205,.8208;-1.9944,-.8955,-1.3377;-3.7561,-.5762,.3179;-3.7915,.9182,.1822;-3.9126,1.4279,1.1554;-4.5982,1.267,-.477;-4.424,-1.2466,-.2255;.0057,-.2836,-.3284;.5426,-1.6846,-.2517;.53,.8874,-.3279;2.0434,-1.8111,-.5;.2912,-2.0961,.7432;-.0074,-2.3102,-.976;1.4927,1.9788,-.2564;2.9648,-1.056,.4786;2.2955,-2.8833,-.4595;2.2635,-1.4883,-1.5322;2.7291,1.5858,.5657;1.7994,2.2617,-1.279;1.0343,2.883,.1839;3.4887,.343,.0792;2.4822,-.9977,1.4706;3.8544,-1.6877,.6284;3.4208,2.4446,.5643;2.4258,1.4367,1.6161;3.6078,.3916,-1.0182;4.5094,.4281,.4851; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0261250057 4 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;24;27;3;4;6;7;8;11;12;13;18;19;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3787,1.1034,-.4262;-1.7804,-.3275,-.4064;-1.7232,1.7592,.1701;-2.4108,1.5125,-1.4455;-2.4358,-1.0308,.7957;-2.0994,-.5825,1.748;-2.294,-2.1188,.8183;-1.9955,-.8876,-1.3323;-3.7688,-.5778,.3289;-3.7911,.9147,.18;-3.9069,1.4272,1.1524;-4.5977,1.2677,-.4771;-4.4301,-1.2456,-.2265;-.0188,-.2848,-.3295;.5437,-1.6832,-.2516;.5274,.8878,-.3288;2.0436,-1.8101,-.5001;.2933,-2.0963,.743;-.0046,-2.3113,-.9753;1.4943,1.9765,-.2565;2.9651,-1.0559,.4787;2.295,-2.8824,-.4595;2.2647,-1.4879,-1.5324;2.7301,1.5858,.5662;1.8007,2.2609,-1.2788;1.0338,2.8799,.1841;3.4891,.3431,.0793;2.4823,-.9976,1.4706;3.8548,-1.6874,.6289;3.4216,2.4447,.5649;2.4264,1.4367,1.6164;3.6079,.3918,-1.0181;4.5099,.4278,.4848; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0261277654 5 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;24;27;3;4;6;7;8;11;12;13;18;19;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3749,1.1013,-.427;-1.7481,-.3227,-.4043;-1.7329,1.7676,.1721;-2.4073,1.5116,-1.446;-2.4362,-1.0285,.7871;-2.1061,-.5837,1.7438;-2.2939,-2.1169,.8146;-1.9895,-.879,-1.3271;-3.7808,-.5796,.3402;-3.7902,.9108,.1775;-3.9007,1.4267,1.1486;-4.5966,1.2681,-.4778;-4.4367,-1.2446,-.226;-.0437,-.2852,-.3303;.5439,-1.6812,-.2516;.5237,.8871,-.3298;2.0438,-1.8085,-.5003;.2957,-2.0963,.7429;-.0015,-2.3131,-.9744;1.4957,1.9736,-.2567;2.9655,-1.0557,.4789;2.2935,-2.8811,-.4593;2.2662,-1.4873,-1.5326;2.7312,1.5857,.5667;1.8019,2.2593,-1.2787;1.0335,2.8764,.1841;3.4896,.3431,.0795;2.4824,-.9975,1.4706;3.8551,-1.6872,.6293;3.4222,2.4449,.5653;2.4272,1.4367,1.6169;3.608,.392,-1.018;4.5107,.4274,.4844; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0261378718 6 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;24;27;3;4;6;7;8;11;12;13;18;19;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3699,1.0993,-.4277;-1.7173,-.3174,-.4016;-1.7432,1.7774,.1739;-2.4027,1.5097,-1.4468;-2.4359,-1.0262,.7777;-2.1125,-.5861,1.7394;-2.2933,-2.1148,.8091;-1.9765,-.8695,-1.3227;-3.7922,-.5817,.3522;-3.7888,.9062,.1744;-3.894,1.4268,1.1438;-4.5945,1.2678,-.4795;-4.4444,-1.2437,-.2231;-.0683,-.2847,-.3306;.543,-1.6785,-.2517;.5186,.8855,-.3309;2.0435,-1.8059,-.5005;.2981,-2.0957,.7429;.0017,-2.3156,-.9732;1.4968,1.9696,-.2569;2.966,-1.0554,.4791;2.2908,-2.8791,-.4589;2.2678,-1.4862,-1.5329;2.7324,1.5853,.5673;1.8031,2.2564,-1.2787;1.0332,2.8721,.1836;3.4905,.3431,.0798;2.4826,-.9973,1.4707;3.8553,-1.6872,.6296;3.4225,2.4452,.5654;2.4284,1.4366,1.6175;3.6081,.3922,-1.0178;4.5119,.427,.4839; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0261588359 7 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;24;27;3;4;6;7;8;11;12;13;18;19;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3633,1.0972,-.4284;-1.689,-.3112,-.3984;-1.7536,1.7887,.1753;-2.396,1.5065,-1.4482;-2.4348,-1.024,.7671;-2.1178,-.5902,1.7343;-2.2916,-2.1127,.8003;-1.9568,-.8588,-1.3199;-3.8033,-.5842,.3654;-3.7863,.9008,.1705;-3.8866,1.4276,1.137;-4.5909,1.266,-.483;-4.4548,-1.2432,-.215;-.0913,-.2835,-.33;.5407,-1.6747,-.2518;.5119,.8833,-.3323;2.0426,-1.8018,-.5008;.3005,-2.094,.7432;.0042,-2.3182,-.9716;1.4974,1.9636,-.2572;2.9666,-1.0549,.4794;2.2863,-2.8758,-.4584;2.2693,-1.4839,-1.5333;2.7338,1.5844,.568;1.8042,2.2509,-1.2788;1.0331,2.8665,.1823;3.4919,.3431,.0802;2.4832,-.9969,1.471;3.8553,-1.6877,.6295;3.4221,2.4457,.5647;2.4303,1.4363,1.6185;3.6084,.3924,-1.0174;4.5137,.4264,.4833; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0261964522 8 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;24;27;3;4;6;7;8;11;12;13;18;19;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3546,1.0954,-.4293;-1.6671,-.3036,-.3953;-1.763,1.801,.1764;-2.3853,1.5019,-1.4504;-2.4325,-1.0228,.7544;-2.1196,-.5985,1.7273;-2.2873,-2.1113,.7841;-1.9323,-.8455,-1.3203;-3.8138,-.5874,.3811;-3.7819,.8942,.1647;-3.8787,1.4306,1.1263;-4.5845,1.2609,-.4906;-4.4722,-1.2441,-.1944;-.1092,-.2815,-.3272;.5364,-1.6691,-.2516;.5027,.8814,-.3338;2.0401,-1.7948,-.5012;.302,-2.0904,.7439;.005,-2.3193,-.9694;1.4973,1.9543,-.2579;2.9675,-1.0538,.4799;2.2789,-2.8698,-.4586;2.2696,-1.4783,-1.5336;2.7351,1.5823,.5689;1.8055,2.2401,-1.2795;1.0334,2.8588,.1789;3.4946,.3429,.0811;2.4848,-.996,1.4718;3.8546,-1.6892,.6283;3.42,2.4464,.5623;2.4335,1.4356,1.6201;3.6097,.3926,-1.0167;4.5171,.4255,.4829; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0262440872 9 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;24;27;3;4;6;7;8;11;12;13;18;19;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3454,1.095,-.4306;-1.6584,-.2965,-.3947;-1.7677,1.8086,.1779;-2.3706,1.4992,-1.4528;-2.4294,-1.0251,.7409;-2.1115,-.6151,1.7186;-2.2813,-2.1135,.7578;-1.9165,-.8314,-1.3273;-3.8207,-.5904,.3985;-3.776,.8876,.1567;-3.8753,1.4382,1.11;-4.5754,1.2493,-.5053;-4.5017,-1.2483,-.1482;-.1171,-.2791,-.3212;.5309,-1.6619,-.2501;.4923,.882,-.3344;2.035,-1.7843,-.5017;.3015,-2.0853,.7457;.0017,-2.315,-.9667;1.4973,1.9421,-.2593;2.9683,-1.052,.4803;2.2701,-2.86,-.4628;2.2651,-1.4657,-1.5334;2.7363,1.5783,.5696;1.8079,2.2221,-1.2819;1.0363,2.8508,.1714;3.4995,.3424,.0829;2.4881,-.9942,1.4735;3.8523,-1.6927,.6248;3.4157,2.4467,.558;2.4376,1.4338,1.622;3.614,.3925,-1.015;4.5221,.4245,.4845; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0262725049 10 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;24;27;3;4;6;7;8;11;12;13;18;19;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3393,1.0952,-.4316;-1.655,-.2936,-.3981;-1.7612,1.8026,.1806;-2.3609,1.5043,-1.452;-2.426,-1.0312,.7297;-2.0926,-.6381,1.7108;-2.2807,-2.1207,.7329;-1.9131,-.8257,-1.336;-3.8204,-.5903,.414;-3.7721,.8831,.1477;-3.8859,1.4485,1.0916;-4.5689,1.2322,-.5247;-4.5347,-1.2561,-.0818;-.125,-.2764,-.3154;.5263,-1.655,-.2462;.4833,.8855,-.333;2.029,-1.7729,-.5027;.2984,-2.082,.7485;-.0043,-2.306,-.9638;1.4996,1.9318,-.2619;2.9689,-1.0504,.4805;2.2649,-2.8489,-.4739;2.2541,-1.4465,-1.5329;2.7375,1.5735,.5701;1.8123,2.2038,-1.2861;1.0448,2.8483,.1607;3.5057,.3412,.0857;2.4919,-.9929,1.4752;3.8491,-1.6974,.6199;3.4121,2.4454,.5557;2.4389,1.4305,1.6225;3.6236,.3918,-1.0117;4.5266,.4231,.4916; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0262872552 11 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;24;27;3;4;6;7;8;11;12;13;18;19;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3374,1.0955,-.4314;-1.6593,-.2916,-.4012;-1.7716,1.8071,.1944;-2.3484,1.5107,-1.4496;-2.4238,-1.0387,.7193;-2.0829,-.6608,1.7038;-2.2819,-2.1285,.7053;-1.8961,-.8154,-1.3435;-3.8194,-.5898,.4285;-3.7706,.8796,.1378;-3.8925,1.4623,1.0707;-4.5659,1.214,-.5447;-4.5765,-1.2585,-.0033;-.1243,-.2742,-.3122;.5231,-1.6496,-.2412;.4755,.8897,-.331;2.0242,-1.7624,-.5043;.3004,-2.0782,.7538;-.0058,-2.3028,-.9583;1.503,1.9241,-.2653;2.9698,-1.0498,.4804;2.2607,-2.8385,-.4875;2.2444,-1.4258,-1.5326;2.7393,1.5691,.5702;1.8194,2.1852,-1.2913;1.0541,2.8467,.1492;3.5122,.3396,.0891;2.4953,-.9926,1.4762;3.8466,-1.7021,.6159;3.411,2.4432,.5559;2.4396,1.4267,1.6225;3.6361,.3908,-1.0077;4.5309,.4205,.5009; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0262839107 12 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;24;27;3;4;6;7;8;11;12;13;18;19;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.336,1.0952,-.4304;-1.6509,-.2931,-.4076;-1.7572,1.7844,.1979;-2.3444,1.5222,-1.4437;-2.421,-1.0451,.7112;-2.0583,-.6842,1.6963;-2.2884,-2.1367,.6871;-1.9261,-.8171,-1.3539;-3.8169,-.5869,.4411;-3.7724,.8778,.1304;-3.9206,1.4755,1.0512;-4.5626,1.1928,-.5685;-4.5981,-1.2603,.0703;-.1364,-.2717,-.3092;.5209,-1.6453,-.237;.4708,.8943,-.3288;2.0206,-1.7544,-.5063;.2987,-2.0738,.7585;-.0126,-2.2962,-.9527;1.5073,1.9201,-.2686;2.9705,-1.05,.4804;2.2606,-2.8301,-.5042;2.232,-1.4048,-1.5321;2.7407,1.566,.5706;1.8257,2.1706,-1.297;1.0659,2.8519,.1356;3.5176,.338,.0934;2.498,-.994,1.4772;3.8443,-1.7073,.6116;3.4108,2.4412,.5577;2.4372,1.4235,1.6217;3.6509,.3896,-1.0022;4.5326,.4184,.5147; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0262956499 13 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;24;27;3;4;6;7;8;11;12;13;18;19;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.336,1.0947,-.4282;-1.6647,-.2917,-.4103;-1.7679,1.7878,.216;-2.3342,1.5306,-1.4377;-2.4191,-1.0503,.7048;-2.0493,-.7057,1.6922;-2.2919,-2.1418,.6628;-1.8852,-.8088,-1.3539;-3.8157,-.5857,.4517;-3.7738,.8754,.1221;-3.9359,1.491,1.0283;-4.5581,1.1718,-.5925;-4.6316,-1.2571,.1487;-.1278,-.2699,-.31;.5193,-1.6421,-.2333;.4665,.8971,-.3273;2.0178,-1.7473,-.5088;.3026,-2.0679,.7642;-.0133,-2.2973,-.9456;1.5103,1.9161,-.272;2.9713,-1.0507,.4799;2.2581,-2.8223,-.519;2.2245,-1.3861,-1.5317;2.742,1.5635,.5708;1.8328,2.1541,-1.3021;1.0745,2.8528,.1233;3.5223,.3365,.0975;2.5004,-.9965,1.4776;3.8429,-1.7116,.608;3.4113,2.4395,.5594;2.4364,1.4214,1.6215;3.6651,.3889,-.9968;4.5341,.4156,.5275; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0262888706 14 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;24;27;3;4;6;7;8;11;12;13;18;19;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3371,1.0949,-.4251;-1.6537,-.2914,-.4132;-1.7824,1.7847,.233;-2.3233,1.5398,-1.4308;-2.4188,-1.0573,.6966;-2.0414,-.7256,1.6856;-2.2972,-2.1491,.6433;-1.9108,-.8013,-1.3685;-3.8144,-.5832,.4644;-3.7776,.8723,.1125;-3.9525,1.5046,1.0049;-4.5582,1.1499,-.6138;-4.6539,-1.247,.223;-.1386,-.2667,-.3076;.5185,-1.6382,-.2296;.4637,.9002,-.3262;2.0155,-1.7399,-.512;.3085,-2.0617,.7707;-.0149,-2.2979,-.9371;1.5149,1.912,-.2767;2.9723,-1.0519,.4793;2.2572,-2.8146,-.5328;2.2181,-1.3703,-1.5325;2.7435,1.561,.571;1.8404,2.1411,-1.3078;1.0825,2.854,.1108;3.5275,.3347,.1027;2.5021,-.9999,1.4775;3.8419,-1.7159,.6043;3.4122,2.4375,.5606;2.4346,1.4203,1.6208;3.6783,.388,-.9906;4.5358,.413,.5404; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0262929403 15 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;24;27;3;4;6;7;8;11;12;13;18;19;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3376,1.0951,-.421;-1.6637,-.2905,-.4185;-1.772,1.7648,.2401;-2.3196,1.5521,-1.4208;-2.4159,-1.0629,.6895;-2.0205,-.751,1.6807;-2.3041,-2.1555,.6229;-1.8979,-.8005,-1.3689;-3.8149,-.5808,.4781;-3.7821,.8696,.1029;-3.9862,1.5174,.9794;-4.5538,1.125,-.6428;-4.6664,-1.2411,.2993;-.1354,-.2647,-.3077;.5178,-1.6344,-.2255;.4604,.9043,-.3253;2.0132,-1.7325,-.5156;.311,-2.0542,.7768;-.0202,-2.2946,-.9287;1.5198,1.9084,-.2812;2.9736,-1.0533,.4787;2.2563,-2.8066,-.5475;2.2096,-1.3531,-1.5338;2.7452,1.5582,.5716;1.8473,2.1271,-1.3141;1.0943,2.8577,.0968;3.5333,.3327,.1091;2.5043,-1.0046,1.4774;3.8407,-1.7215,.5994;3.4126,2.4357,.5617;2.4317,1.4196,1.6204;3.6937,.387,-.9827;4.5376,.4103,.5564; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0262838444 16 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;24;27;3;4;6;7;8;11;12;13;18;19;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3396,1.0944,-.4172;-1.6595,-.2901,-.4202;-1.7934,1.7689,.2668;-2.3084,1.5624,-1.412;-2.4174,-1.0679,.6835;-2.0178,-.7645,1.6723;-2.3098,-2.1597,.6074;-1.9048,-.7917,-1.3782;-3.8093,-.578,.4864;-3.7862,.8643,.0929;-4.0011,1.5234,.9551;-4.5519,1.1029,-.6628;-4.7007,-1.2324,.3991;-.1428,-.2606,-.3076;.5169,-1.6293,-.2227;.4579,.9069,-.3255;2.0114,-1.7255,-.5187;.3162,-2.048,.7813;-.0199,-2.2946,-.9223;1.5245,1.9038,-.2858;2.9751,-1.0549,.478;2.2537,-2.7992,-.5586;2.2055,-1.3396,-1.5345;2.7472,1.5557,.572;1.8552,2.1153,-1.3188;1.102,2.8557,.0867;3.5386,.3307,.1149;2.5064,-1.0091,1.4772;3.8404,-1.7259,.5956;3.4143,2.4335,.5636;2.4301,1.4188,1.62;3.707,.3863,-.9756;4.5396,.4072,.5696; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0263051974 17 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;24;27;3;4;6;7;8;11;12;13;18;19;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3412,1.0955,-.4121;-1.6641,-.2883,-.4226;-1.7999,1.7555,.2859;-2.2969,1.5783,-1.3999;-2.4145,-1.0734,.677;-2.0021,-.7906,1.671;-2.3155,-2.1665,.5854;-1.9077,-.7845,-1.3825;-3.8153,-.5776,.5049;-3.7914,.8618,.0819;-4.0367,1.5444,.9248;-4.5482,1.0708,-.6979;-4.6751,-1.2118,.4304;-.1408,-.2589,-.3078;.5167,-1.6263,-.2199;.4564,.91,-.326;2.0099,-1.7194,-.5219;.3208,-2.0398,.7874;-.0234,-2.2939,-.9143;1.5292,1.9009,-.2908;2.9765,-1.0565,.4774;2.2538,-2.7927,-.5766;2.1975,-1.3197,-1.5347;2.7484,1.5536,.5722;1.8653,2.0985,-1.3259;1.113,2.8612,.0697;3.5437,.3289,.1208;2.5097,-1.0147,1.4776;3.8398,-1.7313,.5898;3.4154,2.4314,.5655;2.4271,1.4173,1.6189;3.7274,.3852,-.9676;4.5391,.4039,.5897; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0262833932 18 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;24;27;3;4;6;7;8;11;12;13;18;19;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3425,1.096,-.4067;-1.6639,-.2873,-.4239;-1.7971,1.7412,.2941;-2.2944,1.5885,-1.3875;-2.4157,-1.0758,.6748;-1.9931,-.8082,1.6683;-2.3211,-2.1679,.5715;-1.8995,-.7821,-1.3841;-3.8055,-.5728,.5038;-3.7955,.8581,.0759;-4.0629,1.5465,.9009;-4.5404,1.0484,-.7175;-4.722,-1.2143,.5388;-.1447,-.2572,-.3078;.5163,-1.6242,-.2183;.4549,.9117,-.3261;2.0087,-1.7155,-.5243;.3232,-2.0348,.7905;-.0262,-2.2937,-.909;1.5317,1.8986,-.2938;2.9771,-1.0579,.4765;2.2535,-2.7873,-.587;2.1932,-1.3092,-1.5343;2.7488,1.5523,.5726;1.87,2.088,-1.3292;1.1192,2.863,.0581;3.5464,.3278,.125;2.5116,-1.0192,1.4774;3.8396,-1.7341,.5852;3.4153,2.4305,.5665;2.4246,1.417,1.6186;3.7391,.385,-.9612;4.5373,.4021,.6023; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0262974201 19 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;24;27;3;4;6;7;8;11;12;13;18;19;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3432,1.0962,-.4021;-1.666,-.2863,-.4265;-1.8153,1.7413,.323;-2.2815,1.6012,-1.3774;-2.4138,-1.0799,.6673;-1.9887,-.8182,1.6582;-2.3263,-2.1714,.5593;-1.9086,-.7752,-1.3907;-3.8141,-.574,.5244;-3.7996,.8536,.0626;-4.0793,1.5508,.8744;-4.5368,1.0288,-.7397;-4.71,-1.1934,.5796;-.1449,-.2538,-.3079;.5159,-1.6198,-.2164;.4542,.9147,-.3277;2.0076,-1.7086,-.5281;.3269,-2.0307,.793;-.0257,-2.2918,-.9052;1.5376,1.8948,-.2998;2.979,-1.0598,.4759;2.2517,-2.7802,-.5966;2.1902,-1.2979,-1.5363;2.7505,1.55,.5734;1.8781,2.0788,-1.335;1.1272,2.861,.0478;3.552,.3258,.1325;2.5132,-1.0246,1.4768;3.8399,-1.7385,.5818;3.4165,2.4287,.5689;2.4213,1.4174,1.6183;3.7501,.3847,-.9526;4.54,.3996,.6149; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0263019102 20 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;24;27;3;4;6;7;8;11;12;13;18;19;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3468,1.0972,-.3932;-1.6655,-.2839,-.4262;-1.8227,1.7306,.3378;-2.2764,1.6121,-1.3613;-2.4161,-1.0848,.666;-1.9786,-.8417,1.6604;-2.3328,-2.1766,.5415;-1.8988,-.7675,-1.3938;-3.8032,-.5679,.5282;-3.8067,.8468,.0532;-4.1177,1.5657,.8424;-4.5294,.9911,-.7757;-4.7096,-1.1753,.6583;-.1506,-.251,-.3084;.5155,-1.6159,-.2151;.4515,.9172,-.3294;2.0061,-1.7025,-.5313;.3298,-2.0252,.7956;-.0275,-2.2897,-.9013;1.5421,1.8905,-.3051;2.9804,-1.0618,.4751;2.2495,-2.774,-.6092;2.1855,-1.2831,-1.5371;2.7514,1.5475,.5738;1.8871,2.0641,-1.3415;1.1372,2.8634,.0333;3.5565,.3237,.1388;2.5155,-1.0307,1.4767;3.8394,-1.7438,.5764;3.4169,2.4265,.5705;2.4175,1.4166,1.6173;3.7651,.3837,-.9447;4.5405,.3964,.631; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0262998778 21 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;24;27;3;4;6;7;8;11;12;13;18;19;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3492,1.0975,-.3896;-1.6715,-.2822,-.4292;-1.8362,1.7233,.3586;-2.2673,1.6252,-1.3511;-2.4126,-1.0869,.6576;-1.9723,-.8533,1.6514;-2.337,-2.1778,.5302;-1.9144,-.7611,-1.3985;-3.8121,-.5693,.5469;-3.8099,.8423,.0395;-4.1289,1.5561,.8162;-4.5254,.9762,-.7873;-4.7175,-1.1593,.7369;-.1463,-.248,-.3078;.5153,-1.6118,-.2145;.4514,.921,-.3315;2.0056,-1.6965,-.5344;.3323,-2.0209,.7966;-.028,-2.2861,-.8995;1.5477,1.8873,-.3105;2.9821,-1.0638,.475;2.2489,-2.7675,-.619;2.1838,-1.2717,-1.5378;2.7528,1.545,.5751;1.8958,2.0542,-1.3462;1.1451,2.8627,.0216;3.5616,.3217,.146;2.5176,-1.0363,1.4769;3.8397,-1.7479,.5728;3.4178,2.4243,.5738;2.4137,1.4154,1.6172;3.7784,.3829,-.9359;4.5414,.3937,.6459; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0263129390 22 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;24;27;3;4;6;7;8;11;12;13;18;19;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3512,1.0979,-.3815;-1.6679,-.2806,-.4282;-1.8461,1.7123,.3838;-2.2596,1.6399,-1.3343;-2.4153,-1.0905,.6584;-1.9659,-.8657,1.6487;-2.3413,-2.1809,.5192;-1.9026,-.7571,-1.3987;-3.803,-.5647,.5525;-3.8174,.8349,.0308;-4.1745,1.5752,.784;-4.5158,.9351,-.8299;-4.7012,-1.1354,.7947;-.1562,-.2443,-.3102;.5149,-1.6076,-.2148;.4496,.9234,-.3339;2.0045,-1.6911,-.5377;.3338,-2.0159,.797;-.0293,-2.2836,-.8981;1.5526,1.8837,-.3158;2.9833,-1.0661,.4743;2.2473,-2.7613,-.6306;2.1807,-1.2592,-1.5384;2.7535,1.5424,.5757;1.9051,2.0417,-1.3518;1.1556,2.8646,.0078;3.5658,.3195,.1525;2.5196,-1.0432,1.4767;3.8394,-1.7528,.5678;3.4183,2.4219,.5775;2.4087,1.4137,1.6161;3.7937,.3819,-.9269;4.5405,.3904,.663; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0263142383 23 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;24;27;3;4;6;7;8;11;12;13;18;19;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3557,1.0991,-.3755;-1.6737,-.2776,-.4291;-1.8588,1.7059,.3966;-2.2544,1.6484,-1.3213;-2.4129,-1.0934,.6527;-1.9575,-.8875,1.6493;-2.3476,-2.1841,.5022;-1.9122,-.7471,-1.404;-3.8058,-.5636,.5656;-3.8221,.8292,.0176;-4.1857,1.5621,.7554;-4.5101,.9162,-.8411;-4.7044,-1.1171,.8758;-.1508,-.2413,-.3094;.5144,-1.6035,-.2145;.4475,.9277,-.3365;2.0037,-1.6847,-.541;.3365,-2.0112,.7981;-.0297,-2.2808,-.8962;1.5582,1.8797,-.3224;2.9849,-1.0685,.4744;2.2456,-2.7547,-.643;2.178,-1.2448,-1.539;2.7541,1.5395,.5768;1.9157,2.0262,-1.3589;1.1657,2.8659,-.0089;3.5707,.3171,.1605;2.5216,-1.0495,1.477;3.8393,-1.7578,.5637;3.4184,2.4195,.5805;2.404,1.4125,1.6155;3.8089,.3808,-.9168;4.5405,.3871,.6801; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0263257395 24 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;24;27;3;4;6;7;8;11;12;13;18;19;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3583,1.0991,-.3691;-1.6739,-.2757,-.4293;-1.8726,1.6971,.4211;-2.2469,1.6633,-1.3071;-2.4122,-1.0952,.6511;-1.9553,-.8913,1.6409;-2.3481,-2.1834,.4986;-1.9123,-.7433,-1.4039;-3.8056,-.5627,.5805;-3.8277,.821,.0063;-4.2256,1.5761,.721;-4.499,.8784,-.8776;-4.6881,-1.0938,.9247;-.1572,-.2365,-.3112;.5145,-1.5981,-.2167;.4477,.9313,-.34;2.0033,-1.6785,-.5451;.3375,-2.0071,.7955;-.0301,-2.2752,-.8981;1.5646,1.8759,-.3289;2.9862,-1.0715,.4741;2.2439,-2.7477,-.6535;2.1779,-1.2338,-1.5401;2.7549,1.5363,.5784;1.9261,2.0149,-1.3641;1.1761,2.8654,-.0231;3.5753,.3142,.169;2.5225,-1.0574,1.4767;3.839,-1.7631,.5597;3.419,2.4163,.5855;2.3974,1.4107,1.6149;3.8235,.3796,-.9058;4.5399,.3834,.6982; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0263372752 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 294 294 294 294 294 MxSgAt= 33 MxSgA2= 33. 25 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;20;21;24;27;3;4;6;7;8;11;12;13;18;19;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.363,1.1003,-.3616;-1.6751,-.2729,-.4277;-1.89,1.6891,.4438;-2.2403,1.6744,-1.2912;-2.4131,-1.0974,.6509;-1.944,-.9098,1.644;-2.3554,-2.187,.4833;-1.9134,-.736,-1.4053;-3.7992,-.5583,.5849;-3.8346,.8129,-.0045;-4.241,1.5607,.6917;-4.4912,.8507,-.8939;-4.6831,-1.074,1.0063;-.1581,-.2329,-.3124;.5138,-1.5936,-.2174;.4444,.9354,-.3432;2.0024,-1.6721,-.5485;.3391,-2.0022,.7954;-.0311,-2.2714,-.8981;1.5704,1.8712,-.3362;2.9872,-1.0741,.4743;2.2426,-2.7408,-.668;2.1749,-1.217,-1.5403;2.755,1.5331,.5791;1.9384,1.9964,-1.3722;1.1891,2.8682,-.0426;3.5798,.3115,.1774;2.5238,-1.0647,1.477;3.8383,-1.7688,.5554;3.4188,2.4133,.5897;2.3908,1.4086,1.6133;3.8412,.3779,-.8945;4.5384,.3794,.7187; 1 open 1 0 1 -506.581717512454 -506.638436228659 -0.056718716205 -506.702127757733 -0.063691529075 -506.711042931002 -0.008915173268 -506.712668102261 -0.001625171260 -506.713919980559 -0.001251878298 -506.714590368678 -0.000670388118 -506.715005516732 -0.000415148054 -506.715186339016 -0.000180822284 -506.715280234525 -0.000093895509 -506.715314155463 -0.000033920938 -506.715328979529 -0.000014824066 -506.715332988748 -0.000004009220 -506.715333860723 -0.000000871975 -506.715357187990 -0.000023327267 -506.715357642420 -0.000000454430 -506.715357653792 -0.000000011372 -506.715357656376 -0.000000002584 -506.715357657736 -0.000000001360 -506.715357658373 -0.000000000637 -506.715357658931 -0.000000000558 -506.715357659254 -0.000000000323 -506.715357659362 -0.000000000108 -506.715357659496 -0.000000000134 -506.715357659587 -0.000000000090 -506.715357659661 -0.000000000074 -506.715357659658 0.000000000003 -506.715357659671 -0.000000000013 -506.715357660 28 0.3234 5.004525943618e+02 -2.755111992714e+03 9.554765495581e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.3234 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9954 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=3209435393. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 96 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 2.23D-01 1.82D-01. AX will form 96 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 96 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 2.01D-02 6.31D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 96 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 8.92D-04 5.96D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 96 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 1.14D-05 4.64D-04. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 96 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 1.11D-07 3.39D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 96 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 1.14D-09 3.37D-06. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 95 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 1.03D-11 2.60D-07. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 48 vectors produced by pass 7 Test12= 2.28D-14 1.00D-09 XBig12= 8.14D-14 1.95D-08. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. 2 vectors produced by pass 8 Test12= 2.28D-14 1.00D-09 XBig12= 6.02D-16 1.70D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 721 with 102 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 218.717 31.205 166.245 -12.222 -2.826 131.418 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 C C H H C H H H C C H H H C C C C H H C C H H C H 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 1 13 13 1 1 13 1 1 13 1 1 1 1 1 1 0.04431 -0.01296 0.00023 -0.00072 -0.00881 0.00389 0.00006 0.00599 0.08081 -0.02430 0.00731 0.00103 -0.00723 0.12105 -0.04297 -0.11668 0.00852 0.00145 0.00159 0.01365 -0.00008 0.00030 -0.00007 -0.03052 -0.00131 -0.00758 -0.00017 -0.00005 -0.00032 -0.00099 0.00031 -0.00003 0.00004 24.90536 -7.28422 0.52289 -1.61132 -4.95019 8.70149 0.14091 13.39197 45.42269 -13.65726 16.32835 2.30989 -16.15421 68.03965 -24.15046 -65.58383 4.78863 3.24437 3.56199 7.67305 -0.04233 0.67748 -0.16654 -17.15301 -2.92362 -16.93770 -0.09764 -0.12076 -0.71743 -2.21195 0.68627 -0.06790 0.08825 8.88685 -2.59919 0.18658 -0.57496 -1.76635 3.10491 0.05028 4.77859 16.20794 -4.87325 5.82636 0.82423 -5.76422 24.27824 -8.61748 -23.40194 1.70870 1.15767 1.27101 2.73794 -0.01510 0.24174 -0.05942 -6.12062 -1.04322 -6.04379 -0.03484 -0.04309 -0.25600 -0.78928 0.24488 -0.02423 0.03149 8.30753 -2.42975 0.17442 -0.53748 -1.65121 2.90251 0.04700 4.46708 15.15138 -4.55557 5.44655 0.77050 -5.38847 22.69558 -8.05573 -21.87641 1.59731 1.08221 1.18815 2.55946 -0.01412 0.22598 -0.05555 -5.72163 -0.97521 -5.64981 -0.03257 -0.04028 -0.23931 -0.73783 0.22891 -0.02265 0.02944 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 0.003005 -0.280485 -0.007896 -0.002988 -0.003052 0.004718 0.002141 0.004926 -0.031132 -0.007227 -0.004981 -0.004102 0.000474 0.135731 0.014986 -0.272887 0.005546 0.002741 0.001554 -0.010800 0.000045 0.000326 0.000891 -0.016944 -0.001494 0.003104 -0.002977 0.000728 -0.000088 -0.001749 0.000353 -0.002373 -0.001230 0.000582 0.131983 0.003521 0.000490 -0.004392 -0.002079 0.000079 -0.000391 -0.275357 0.005744 0.007817 0.006127 -0.006456 -0.129371 -0.033692 0.109343 -0.004854 -0.001058 -0.001877 0.003212 -0.001105 -0.000678 -0.001793 0.015544 -0.000308 -0.006667 0.001173 -0.000692 -0.000336 -0.000220 0.003185 0.001215 0.000434 -0.003587 0.148502 0.004375 0.002498 0.007444 -0.002639 -0.002220 -0.004535 0.306489 0.001483 -0.002836 -0.002025 0.005982 -0.006360 0.018706 0.163545 -0.000691 -0.001684 0.000324 0.007587 0.001060 0.000352 0.000902 0.001400 0.001803 0.003563 0.001804 -0.000036 0.000424 0.001968 -0.003539 0.001158 0.000796 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 0.012358 -0.052036 0.006295 0.003647 0.000105 0.000074 -0.006902 -0.004461 0.030837 -0.000319 0.000253 -0.003510 0.029699 -0.014822 0.013836 0.294844 -0.000814 -0.000662 -0.001066 -0.006096 0.002014 0.000280 0.001284 0.003741 -0.004340 -0.003655 0.001267 0.001201 0.000829 -0.002502 -0.000448 0.001085 0.000632 -0.013094 -0.044443 0.003639 -0.004303 -0.002016 0.007324 0.002155 -0.007598 -0.389553 0.000228 0.000646 0.000463 0.005432 0.011866 -0.002640 -0.039504 -0.001559 0.000749 -0.001942 -0.000820 -0.000700 -0.000036 0.000099 -0.021573 0.002699 -0.001413 -0.000949 -0.000844 -0.000232 -0.001390 -0.002965 0.001052 -0.000423 -0.013476 -0.013572 -0.001872 -0.001523 -0.006989 0.001133 -0.000449 -0.015718 -0.045383 0.000131 0.003147 -0.003661 0.020682 0.001413 0.006609 0.024554 0.000243 0.001667 -0.001487 -0.001201 0.000656 -0.000054 -0.001269 0.002278 0.003431 -0.003207 0.000364 0.001433 0.000272 -0.000063 0.000164 -0.000471 -0.000003 0.2544 0.4958 0.8303 0.747 -0.6461 0.1569 0.6142 0.5803 -0.5347 -0.0156 -0.0104 0.0261 -2.099 -1.4 3.5 -0.749 -0.5 1.249 -0.7 -0.467 1.167 1 C 13 0.9868 0.1245 0.1035 -0.1557 0.9047 0.3965 -0.0442 -0.4074 0.9122 -0.2917 0.135 0.1567 -39.145 18.115 21.03 -13.968 6.464 7.504 -13.057 6.042 7.015 2 C 13 0.8848 -0.3956 -0.2461 0.3143 0.1171 0.9421 0.3439 0.9109 -0.228 -0.0117 0.0054 0.0064 -6.255 2.858 3.397 -2.232 1.02 1.212 -2.086 0.953 1.133 3 H 1 0.8567 -0.378 0.3511 0.1009 0.7901 0.6046 -0.5059 -0.4825 0.715 -0.0064 -2.0E-4 0.0066 -3.394 -0.112 3.506 -1.211 -0.04 1.251 -1.132 -0.037 1.169 4 H 1 0.1645 0.8877 0.43 0.9774 -0.2055 0.0503 -0.133 -0.4119 0.9014 -0.0078 -0.0032 0.0109 -1.041 -0.426 1.467 -0.371 -0.152 0.524 -0.347 -0.142 0.489 5 C 13 -0.511 -0.1747 0.8416 -0.141 0.9829 0.1185 0.8479 0.0581 0.5269 -0.0073 -0.002 0.0093 -3.906 -1.042 4.948 -1.394 -0.372 1.766 -1.303 -0.348 1.65 6 H 1 0.6551 0.7029 -0.2771 0.0493 0.3262 0.944 0.7539 -0.6321 0.179 -0.0062 -0.0023 0.0084 -3.295 -1.207 4.503 -1.176 -0.431 1.607 -1.099 -0.403 1.502 7 H 1 0.3153 0.6142 0.7234 0.917 -0.3935 -0.0656 -0.2444 -0.684 0.6873 -0.0212 0.0074 0.0138 -11.307 3.94 7.368 -4.035 1.406 2.629 -3.772 1.314 2.458 8 H 1 0.8349 -0.1073 0.5398 0.0544 0.9921 0.1131 -0.5477 -0.0651 0.8341 -0.287 -0.2788 0.5658 -38.509 -37.418 75.927 -13.741 -13.352 27.093 -12.845 -12.481 25.326 9 C 13 0.9993 0.0249 -0.0265 0.0272 -0.0288 0.9992 -0.0241 0.9993 0.0294 -0.0072 0.0015 0.0058 -0.972 0.199 0.772 -0.347 0.071 0.276 -0.324 0.066 0.258 10 C 13 0.9374 0.0645 -0.3421 0.3468 -0.2586 0.9016 0.0303 0.9638 0.2648 -0.0052 -0.0035 0.0087 -2.774 -1.862 4.637 -0.99 -0.665 1.654 -0.925 -0.621 1.547 11 H 1 0.894 0.3585 0.2687 -0.3612 0.2218 0.9057 -0.2651 0.9068 -0.3278 -0.0054 -0.0031 0.0085 -2.866 -1.657 4.523 -1.022 -0.591 1.614 -0.956 -0.553 1.509 12 H 1 -0.5693 0.7657 -0.2992 -0.582 -0.1184 0.8045 0.5806 0.6322 0.5131 -0.0366 -0.001 0.0376 -19.537 -0.529 20.066 -6.971 -0.189 7.16 -6.517 -0.176 6.693 13 H 1 0.0564 0.9983 -0.0168 -0.0805 0.0213 0.9965 0.9952 -0.0548 0.0815 -0.1302 -0.0073 0.1375 -17.476 -0.978 18.454 -6.236 -0.349 6.585 -5.829 -0.326 6.156 14 C 13 -0.2555 0.9589 -0.1232 0.8154 0.2821 0.5056 -0.5195 -0.0287 0.854 -0.0382 0.0181 0.0201 -5.13 2.434 2.696 -1.83 0.868 0.962 -1.711 0.812 0.899 15 C 13 0.8759 -0.4764 0.0771 -0.0803 0.0137 0.9967 0.4758 0.8791 0.0263 -0.4367 0.1671 0.2697 -58.605 22.419 36.186 -20.912 8.0 12.912 -19.549 7.478 12.071 16 C 13 0.073 0.9969 -0.0304 0.2312 0.0127 0.9728 0.9702 -0.0781 -0.2295 -0.0049 -0.0011 0.006 -0.66 -0.142 0.802 -0.236 -0.051 0.286 -0.22 -0.047 0.268 17 C 13 -0.165 -0.6309 0.7581 0.0116 0.7673 0.6411 0.9862 -0.1145 0.1193 -0.0032 3.0E-4 0.0029 -1.726 0.174 1.552 -0.616 0.062 0.554 -0.576 0.058 0.518 18 H 1 0.3699 0.7773 0.509 -0.4628 0.6292 -0.6245 0.8056 0.0046 -0.5924 -0.0034 4.0E-4 0.003 -1.792 0.204 1.588 -0.639 0.073 0.567 -0.598 0.068 0.53 19 H 1 0.9341 0.3523 0.0573 -0.3512 0.8789 0.3227 0.0633 -0.3216 0.9448 -0.0131 0.0052 0.0079 -1.764 0.699 1.066 -0.63 0.249 0.38 -0.589 0.233 0.355 20 C 13 -0.5923 0.7707 -0.2351 0.1998 0.4231 0.8838 0.7806 0.4765 -0.4046 -0.0029 0.0012 0.0016 -0.383 0.163 0.22 -0.137 0.058 0.078 -0.128 0.054 0.073 21 C 13 -0.2501 0.9674 0.0395 0.5273 0.1019 0.8435 0.812 0.2318 -0.5356 -8.0E-4 3.0E-4 4.0E-4 -0.402 0.173 0.229 -0.143 0.062 0.082 -0.134 0.058 0.076 22 H 1 -0.3252 0.8897 0.3205 0.7063 0.0032 0.7079 -0.6288 -0.4566 0.6294 -0.0027 0.001 0.0017 -1.451 0.531 0.92 -0.518 0.189 0.328 -0.484 0.177 0.307 23 H 1 0.8307 -0.0924 0.5491 -0.469 0.4153 0.7795 0.3 0.905 -0.3016 -0.0316 0.0156 0.016 -4.243 2.093 2.15 -1.514 0.747 0.767 -1.415 0.698 0.717 24 C 13 0.6595 0.6181 -0.4278 0.7319 -0.3981 0.553 -0.1715 0.6778 0.7149 -0.0073 0.0029 0.0044 -3.902 1.55 2.352 -1.392 0.553 0.839 -1.302 0.517 0.785 25 H 1 0.3103 0.9113 0.2705 0.7235 -0.411 0.5546 -0.6166 -0.0236 0.7869 -0.0089 0.0041 0.0048 -4.729 2.186 2.543 -1.687 0.78 0.908 -1.577 0.729 0.848 26 H 1 0.9448 -0.2693 0.1867 0.3026 0.9356 -0.182 -0.1257 0.2284 0.9654 -0.0035 0.0015 0.002 -0.473 0.203 0.27 -0.169 0.072 0.096 -0.158 0.068 0.09 27 C 13 -0.4135 0.7183 -0.5595 -0.2269 0.5139 0.8273 0.8818 0.4691 -0.0495 -0.0025 0.0011 0.0014 -1.334 0.579 0.755 -0.476 0.207 0.269 -0.445 0.193 0.252 28 H 1 -0.6359 0.7385 -0.224 -0.1579 0.1596 0.9745 0.7554 0.6551 0.0151 -0.0011 5.0E-4 6.0E-4 -0.604 0.27 0.334 -0.216 0.096 0.119 -0.202 0.09 0.112 29 H 1 0.8042 0.5601 0.1987 -0.3784 0.7404 -0.5556 -0.4583 0.3717 0.8074 -0.0038 0.0011 0.0027 -2.046 0.59 1.455 -0.73 0.211 0.519 -0.682 0.197 0.485 30 H 1 0.4755 0.0083 0.8797 0.8318 0.3213 -0.4526 -0.2864 0.9469 0.1459 -0.0051 0.0018 0.0033 -2.742 0.957 1.785 -0.979 0.341 0.637 -0.915 0.319 0.596 31 H 1 0.9259 -0.2687 -0.2655 0.3753 0.5754 0.7267 0.0425 0.7725 -0.6336 -0.003 0.0013 0.0017 -1.595 0.709 0.886 -0.569 0.253 0.316 -0.532 0.236 0.296 32 H 1 2.21613899e-01 -1.37041855e-01 -8.57786981e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 6 6 1 1 6 1 1 1 6 6 1 1 1 6 6 6 6 1 1 6 6 1 1 6 1 1 6 1 1 1 1 1 1 -0.000000133 -0.000000278 -0.000000214 0.000000451 0.000000450 0.000000036 0.000000337 0.000000292 -0.000000155 0.000000259 0.000000104 -0.000000427 -0.000000127 0.000000478 0.000000142 -0.000000146 0.000000468 -0.000000077 -0.000000203 0.000000095 0.000000061 -0.000000042 -0.000000162 -0.000000194 -0.000000105 0.000000544 -0.000000101 -0.000000014 0.000000613 0.000000287 0.000000197 0.000000336 -0.000000865 0.000000012 0.000000343 -0.000000531 -0.000000261 0.000000196 -0.000000173 0.000000136 0.000001096 -0.000000071 -0.000000104 -0.000000552 -0.000000345 -0.000000482 -0.000001232 -0.000000098 -0.000000206 -0.000000020 0.000000809 -0.000000215 -0.000000008 0.000000495 0.000000008 0.000000118 0.000000566 0.000000117 0.000000337 -0.000000026 -0.000000398 -0.000000260 0.000000221 -0.000000220 -0.000000238 0.000000510 -0.000000017 -0.000000350 0.000000183 -0.000000346 0.000000215 0.000000245 0.000000323 -0.000000330 -0.000000424 0.000000365 -0.000000298 -0.000000361 0.000000656 -0.000000730 -0.000000044 -0.000000135 -0.000000027 0.000000093 -0.000000034 -0.000000288 0.000000425 0.000000333 -0.000000136 -0.000000188 0.000000100 -0.000000044 -0.000000148 0.000000045 -0.000000378 0.000000307 -0.000000150 -0.000000354 0.000000060 0.000001232 0.000000353 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 0 1 -506.560054550737 -506.623610487674 -0.063555936938 -506.697344015210 -0.073733527536 -506.709286773225 -0.011942758015 -506.711914019892 -0.002627246667 -506.714169782369 -0.002255762477 -506.715484684843 -0.001314902474 -506.716448017822 -0.000963332979 -506.717081140965 -0.000633123143 -506.717571453955 -0.000490312990 -506.717845408644 -0.000273954689 -506.718018712896 -0.000173304252 -506.718118794888 -0.000100081992 -506.718160035086 -0.000041240198 -506.718169196298 -0.000009161212 -506.718171122620 -0.000001926322 -506.718171598411 -0.000000475791 -506.718171848756 -0.000000250345 -506.718171737895 0.000000110861 -506.718181137690 -0.000009399795 -506.718181561785 -0.000000424096 -506.718181568205 -0.000000006420 -506.718181570168 -0.000000001963 -506.718181570778 -0.000000000611 -506.718181570854 -0.000000000075 -506.718181570876 -0.000000000023 -506.718181570889 -0.000000000013 -506.718181570896 -0.000000000007 -506.718181570914 -0.000000000018 -506.718181570932 -0.000000000018 -506.718181570952 -0.000000000020 -506.718181570984 -0.000000000032 -506.718181571035 -0.000000000051 -506.718181571061 -0.000000000025 -506.718181571066 -0.000000000005 -506.718181571070 -0.000000000004 -506.718181571 36 -0.0000 5.004621292446e+02 -2.755619167147e+03 9.557149474036e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.536124470786 -506.608720455056 -0.072595984270 -506.695460329246 -0.086739874190 -506.711027019977 -0.015566690731 -506.714726068031 -0.003699048053 -506.717932817665 -0.003206749634 -506.719788772281 -0.001855954616 -506.721191259207 -0.001402486926 -506.722217114985 -0.001025855779 -506.722792969630 -0.000575854645 -506.723022749143 -0.000229779513 -506.723097023236 -0.000074274093 -506.723107215491 -0.000010192255 -506.723108652857 -0.000001437366 -506.723121482194 -0.000012829337 -506.723121943721 -0.000000461527 -506.723121971202 -0.000000027480 -506.723121980567 -0.000000009365 -506.723121988732 -0.000000008165 -506.723121993770 -0.000000005038 -506.723121995550 -0.000000001779 -506.723121995694 -0.000000000144 -506.723121995736 -0.000000000043 -506.723121995767 -0.000000000030 -506.723121995787 -0.000000000021 -506.723121995804 -0.000000000017 -506.723121995828 -0.000000000023 -506.723121995835 -0.000000000007 -506.723121996 28 0.0000 5.005104894254e+02 -2.756141927028e+03 9.559500950334e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.513622949882 -506.596178040197 -0.082555090316 -506.697579872527 -0.101401832330 -506.715956878380 -0.018377005853 -506.720422700710 -0.004465822331 -506.724075197288 -0.003652496578 -506.725999345773 -0.001924148485 -506.727383950423 -0.001384604650 -506.728339226572 -0.000955276149 -506.728672991294 -0.000333764722 -506.728755056481 -0.000082065188 -506.728778876463 -0.000023819982 -506.728783577107 -0.000004700644 -506.728785539057 -0.000001961950 -506.728786071558 -0.000000532501 -506.728786122740 -0.000000051182 -506.728786146374 -0.000000023635 -506.728786167160 -0.000000020786 -506.728786178297 -0.000000011137 -506.728786180770 -0.000000002473 -506.728786181088 -0.000000000318 -506.728786181150 -0.000000000062 -506.728786181174 -0.000000000024 -506.728786181174 0.000000000000 -506.728786181180 -0.000000000006 -506.728786181171 0.000000000009 -506.728786181180 -0.000000000010 -506.728786181 27 0.0000 5.005257134142e+02 -2.756212195551e+03 9.559735673830e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.487685149269 -506.582822471401 -0.095137322132 -506.702513251430 -0.119690780029 -506.722693876782 -0.020180625352 -506.727529146641 -0.004835269859 -506.731231529944 -0.003702383303 -506.732956785109 -0.001725255165 -506.734009518254 -0.001052733145 -506.734637187702 -0.000627669448 -506.734792957153 -0.000155769452 -506.734829762741 -0.000036805587 -506.734844569365 -0.000014806624 -506.734848268295 -0.000003698930 -506.734829451379 0.000018816915 -506.734829978725 -0.000000527346 -506.734829997627 -0.000000018902 -506.734830008572 -0.000000010945 -506.734830013007 -0.000000004435 -506.734830015591 -0.000000002584 -506.734830016951 -0.000000001359 -506.734830017288 -0.000000000338 -506.734830017352 -0.000000000063 -506.734830017371 -0.000000000019 -506.734830017380 -0.000000000009 -506.734830017384 -0.000000000004 -506.734830017389 -0.000000000006 -506.734830017 26 0.0000 5.005540787033e+02 -2.756297342877e+03 9.559980823344e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.464166232176 -506.571885384280 -0.107719152104 -506.709270727344 -0.137385343065 -506.730143018585 -0.020872291241 -506.734909452370 -0.004766433785 -506.738287219183 -0.003377766813 -506.739807992285 -0.001520773102 -506.740560330471 -0.000752338186 -506.740865211064 -0.000304880594 -506.740934219987 -0.000069008923 -506.740961870983 -0.000027650996 -506.740974440973 -0.000012569990 -506.740977131312 -0.000002690339 -506.740937282726 0.000039848586 -506.740937769706 -0.000000486980 -506.740937780176 -0.000000010471 -506.740937784714 -0.000000004538 -506.740937786229 -0.000000001514 -506.740937786791 -0.000000000563 -506.740937787082 -0.000000000291 -506.740937787187 -0.000000000105 -506.740937787210 -0.000000000023 -506.740937787217 -0.000000000007 -506.740937787231 -0.000000000014 -506.740937787235 -0.000000000004 -506.740937787 25 0.0000 5.005705251472e+02 -2.756232443067e+03 9.559525084345e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.446382985505 -506.564728115825 -0.118345130319 -506.716949453267 -0.152221337442 -506.737085048001 -0.020135594734 -506.741555443181 -0.004470395180 -506.744444919143 -0.002889475962 -506.745701160178 -0.001256241036 -506.746317327157 -0.000616166978 -506.746629015742 -0.000311688585 -506.746698622429 -0.000069606687 -506.746725215812 -0.000026593383 -506.746735209877 -0.000009994065 -506.746678290473 0.000056919404 -506.746678825777 -0.000000535304 -506.746678862879 -0.000000037102 -506.746678888704 -0.000000025825 -506.746678896448 -0.000000007744 -506.746678903985 -0.000000007537 -506.746678906218 -0.000000002233 -506.746678906812 -0.000000000595 -506.746678907075 -0.000000000262 -506.746678907201 -0.000000000127 -506.746678907239 -0.000000000038 -506.746678907241 -0.000000000002 -506.746678907 24 0.0000 5.005932960244e+02 -2.756096719596e+03 9.558681355312e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.440569818482 -506.563894936151 -0.123325117669 -506.723652251447 -0.159757315296 -506.742558847156 -0.018906595709 -506.746789054983 -0.004230207827 -506.749320013028 -0.002530958046 -506.750525771331 -0.001205758303 -506.751239404328 -0.000713632997 -506.751566892756 -0.000327488428 -506.751632548126 -0.000065655370 -506.751655163221 -0.000022615095 -506.751661907525 -0.000006744304 -506.751641473669 0.000020433856 -506.751641986408 -0.000000512739 -506.751642009347 -0.000000022940 -506.751642021333 -0.000000011985 -506.751642024510 -0.000000003178 -506.751642026028 -0.000000001517 -506.751642026837 -0.000000000809 -506.751642027031 -0.000000000194 -506.751642027105 -0.000000000075 -506.751642027137 -0.000000000031 -506.751642027149 -0.000000000013 -506.751642027146 0.000000000004 -506.751642027 24 0.0000 5.006058488779e+02 -2.755721774271e+03 9.556692356293e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.446573527898 -506.568380667282 -0.121807139384 -506.727783788998 -0.159403121716 -506.746178745706 -0.018394956708 -506.750410147433 -0.004231401728 -506.752912845101 -0.002502697667 -506.754325464077 -0.001412618976 -506.755156229870 -0.000830765793 -506.755450973549 -0.000294743679 -506.755503797127 -0.000052823578 -506.755520732544 -0.000016935417 -506.755525203793 -0.000004471249 -506.755511009614 0.000014194179 -506.755511509666 -0.000000500052 -506.755511527502 -0.000000017836 -506.755511538816 -0.000000011314 -506.755511540867 -0.000000002051 -506.755511542207 -0.000000001340 -506.755511542734 -0.000000000527 -506.755511542830 -0.000000000096 -506.755511542855 -0.000000000025 -506.755511542857 -0.000000000002 -506.755511543 22 0.0000 5.006246241971e+02 -2.755072423928e+03 9.553306275298e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.459188477613 -506.575388972099 -0.116200494486 -506.731336226978 -0.155947254879 -506.748269572278 -0.016933345300 -506.752767906834 -0.004498334556 -506.755481097708 -0.002713190874 -506.757147275070 -0.001666177362 -506.758041829951 -0.000894554881 -506.758269672959 -0.000227843008 -506.758314700782 -0.000045027823 -506.758329015666 -0.000014314884 -506.758332092163 -0.000003076497 -506.758312027793 0.000020064370 -506.758312516846 -0.000000489053 -506.758312531159 -0.000000014312 -506.758312540912 -0.000000009753 -506.758312542225 -0.000000001313 -506.758312542972 -0.000000000747 -506.758312543312 -0.000000000340 -506.758312543377 -0.000000000065 -506.758312543392 -0.000000000015 -506.758312543 21 0.0000 5.006013323893e+02 -2.753734662112e+03 9.546704098267e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.461429609154 -506.577030627023 -0.115601017868 -506.733769289670 -0.156738662648 -506.750103283501 -0.016333993831 -506.754736698506 -0.004633415004 -506.757516366063 -0.002779667557 -506.759231437628 -0.001715071565 -506.760069551862 -0.000838114233 -506.760260190212 -0.000190638350 -506.760300061314 -0.000039871102 -506.760312255109 -0.000012193796 -506.760314830117 -0.000002575008 -506.760298070222 0.000016759896 -506.760298553817 -0.000000483596 -506.760298566325 -0.000000012508 -506.760298572688 -0.000000006363 -506.760298573630 -0.000000000941 -506.760298573996 -0.000000000367 -506.760298574179 -0.000000000183 -506.760298574230 -0.000000000050 -506.760298574233 -0.000000000003 -506.760298574 21 0.0000 5.006214745833e+02 -2.752426796439e+03 9.540048083613e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.466490140543 -506.580163084499 -0.113672943956 -506.736166523864 -0.156003439365 -506.751740617921 -0.015574094057 -506.756576796186 -0.004836178265 -506.759404801878 -0.002828005692 -506.761184223241 -0.001779421363 -506.761992053221 -0.000807829980 -506.762154952666 -0.000162899445 -506.762193108698 -0.000038156032 -506.762204804835 -0.000011696137 -506.762207023219 -0.000002218384 -506.762194817859 0.000012205360 -506.762195317145 -0.000000499286 -506.762195328126 -0.000000010981 -506.762195333726 -0.000000005599 -506.762195334407 -0.000000000681 -506.762195334678 -0.000000000271 -506.762195334823 -0.000000000145 -506.762195334856 -0.000000000033 -506.762195334874 -0.000000000018 -506.762195335 21 0.0000 5.005844637398e+02 -2.750661913907e+03 9.531394038205e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.469220575090 -506.581984664044 -0.112764088953 -506.738082062261 -0.156097398218 -506.753143632467 -0.015061570205 -506.758118795289 -0.004975162822 -506.760974009077 -0.002855213789 -506.762777727820 -0.001803718742 -506.763547608886 -0.000769881067 -506.763688361243 -0.000140752357 -506.763724096563 -0.000035735320 -506.763735282172 -0.000011185609 -506.763714463225 0.000020818947 -506.763715012098 -0.000000548873 -506.763715047539 -0.000000035441 -506.763715062432 -0.000000014893 -506.763715071414 -0.000000008982 -506.763715074112 -0.000000002698 -506.763715074982 -0.000000000870 -506.763715075212 -0.000000000230 -506.763715075291 -0.000000000079 -506.763715075336 -0.000000000044 -506.763715075348 -0.000000000012 -506.763715075352 -0.000000000004 -506.763715075 23 -0.0000 5.005740158585e+02 -2.748794905527e+03 9.522084776983e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.468121855875 -506.581925815310 -0.113803959435 -506.739570282703 -0.157644467393 -506.754428030444 -0.014857747740 -506.759446943593 -0.005018913149 -506.762244707742 -0.002797764149 -506.764018269531 -0.001773561789 -506.764756884742 -0.000738615211 -506.764887032687 -0.000130147945 -506.764920219373 -0.000033186686 -506.764930811879 -0.000010592506 -506.764898041382 0.000032770497 -506.764898583506 -0.000000542124 -506.764898615791 -0.000000032285 -506.764898630707 -0.000000014916 -506.764898638403 -0.000000007696 -506.764898640968 -0.000000002566 -506.764898641908 -0.000000000939 -506.764898642143 -0.000000000235 -506.764898642211 -0.000000000069 -506.764898642245 -0.000000000034 -506.764898642268 -0.000000000023 -506.764898642269 -0.000000000002 -506.764898642 23 -0.0000 5.005893466553e+02 -2.747039062867e+03 9.513199356608e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.472457946495 -506.584434206271 -0.111976259776 -506.740696204702 -0.156261998431 -506.755170729520 -0.014474524818 -506.760340766771 -0.005170037251 -506.763203824853 -0.002863058082 -506.765026223771 -0.001822398919 -506.765746804773 -0.000720581002 -506.765870313636 -0.000123508863 -506.765904790834 -0.000034477198 -506.765915495032 -0.000010704198 -506.765892635299 0.000022859733 -506.765893181694 -0.000000546396 -506.765893211662 -0.000000029967 -506.765893226219 -0.000000014557 -506.765893232732 -0.000000006513 -506.765893235059 -0.000000002327 -506.765893235696 -0.000000000637 -506.765893235890 -0.000000000195 -506.765893235965 -0.000000000074 -506.765893236000 -0.000000000035 -506.765893236008 -0.000000000008 -506.765893236012 -0.000000000005 -506.765893236 23 -0.0000 5.005415877949e+02 -2.744837384435e+03 9.502420877428e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.467913053687 -506.582770120073 -0.114857066386 -506.741802479197 -0.159032359124 -506.756545073727 -0.014742594530 -506.761629722561 -0.005084648833 -506.764378257843 -0.002748535283 -506.766112340684 -0.001734082841 -506.766812997337 -0.000700656653 -506.766936440377 -0.000123443040 -506.766969369785 -0.000032929408 -506.766979677045 -0.000010307260 -506.766961171387 0.000018505658 -506.766961735632 -0.000000564245 -506.766961767569 -0.000000031937 -506.766961783259 -0.000000015690 -506.766961789496 -0.000000006237 -506.766961792465 -0.000000002969 -506.766961793496 -0.000000001031 -506.766961793730 -0.000000000234 -506.766961793796 -0.000000000065 -506.766961793842 -0.000000000046 -506.766961793844 -0.000000000002 -506.766961793844 -0.000000000001 -506.766961794 23 -0.0000 5.005469373717e+02 -2.742778476127e+03 9.492086186539e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.478317846829 -506.587847555199 -0.109529708370 -506.743282387338 -0.155434832140 -506.756770945687 -0.013488558348 -506.762310323734 -0.005539378047 -506.765193701322 -0.002883377588 -506.767060604459 -0.001866903137 -506.767706930542 -0.000646326082 -506.767804963764 -0.000098033223 -506.767837087015 -0.000032123251 -506.767846926714 -0.000009839699 -506.767818793868 0.000028132846 -506.767819367843 -0.000000573975 -506.767819395008 -0.000000027165 -506.767819406877 -0.000000011869 -506.767819411466 -0.000000004589 -506.767819413447 -0.000000001980 -506.767819414229 -0.000000000783 -506.767819414446 -0.000000000216 -506.767819414498 -0.000000000053 -506.767819414532 -0.000000000034 -506.767819414531 0.000000000001 -506.767819414533 -0.000000000002 -506.767819415 23 -0.0000 5.005516045283e+02 -2.740880130214e+03 9.482525565889e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.461430421678 -506.580771455152 -0.119341033474 -506.743256308589 -0.162484853437 -506.758566946392 -0.015310637803 -506.763436292403 -0.004869346011 -506.766068481023 -0.002632188621 -506.767697126505 -0.001628645482 -506.768416794073 -0.000719667567 -506.768550300929 -0.000133506856 -506.768581940325 -0.000031639397 -506.768592596729 -0.000010656403 -506.768594462427 -0.000001865698 -506.768571853257 0.000022609171 -506.768572415485 -0.000000562228 -506.768572427416 -0.000000011931 -506.768572432874 -0.000000005458 -506.768572433382 -0.000000000507 -506.768572433556 -0.000000000174 -506.768572433621 -0.000000000065 -506.768572433659 -0.000000000038 -506.768572433662 -0.000000000004 -506.768572434 21 0.0000 5.005073039499e+02 -2.738247170253e+03 9.469612371553e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.482265352752 -506.590214692823 -0.107949340071 -506.745011192265 -0.154796499443 -506.757951473887 -0.012940281622 -506.763794359062 -0.005842885175 -506.766681113385 -0.002886754323 -506.768555794366 -0.001874680981 -506.769137846951 -0.000582052585 -506.769224552582 -0.000086705631 -506.769256456276 -0.000031903694 -506.769265531779 -0.000009075502 -506.769238321820 0.000027209959 -506.769238920505 -0.000000598686 -506.769238942367 -0.000000021862 -506.769238951592 -0.000000009225 -506.769238954516 -0.000000002923 -506.769238955966 -0.000000001451 -506.769238956601 -0.000000000635 -506.769238956732 -0.000000000130 -506.769238956762 -0.000000000030 -506.769238956779 -0.000000000018 -506.769238956782 -0.000000000003 -506.769238956786 -0.000000000004 -506.769238957 23 -0.0000 5.005394547729e+02 -2.736788641734e+03 9.462098266584e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.460888894503 -506.581326384653 -0.120437490151 -506.744652571860 -0.163326187207 -506.759939359236 -0.015286787375 -506.764798448528 -0.004859089292 -506.767414850521 -0.002616401994 -506.769001343163 -0.001586492642 -506.769714994151 -0.000713650988 -506.769851122438 -0.000136128287 -506.769883321293 -0.000032198856 -506.769894018788 -0.000010697495 -506.769895911672 -0.000001892884 -506.769866778362 0.000029133311 -506.769867342382 -0.000000564020 -506.769867352598 -0.000000010216 -506.769867357733 -0.000000005135 -506.769867358363 -0.000000000631 -506.769867358665 -0.000000000302 -506.769867358760 -0.000000000095 -506.769867358802 -0.000000000042 -506.769867358796 0.000000000006 -506.769867359 21 0.0000 5.004966985140e+02 -2.734280387554e+03 9.449804115257e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.480837786653 -506.590225906385 -0.109388119732 -506.746202050222 -0.155976143838 -506.759317659087 -0.013115608865 -506.765113251902 -0.005795592815 -506.767933399479 -0.002820147577 -506.769752451646 -0.001819052167 -506.770350453753 -0.000598002107 -506.770439935155 -0.000089481402 -506.770471421924 -0.000031486769 -506.770480620210 -0.000009198287 -506.770446293911 0.000034326299 -506.770446871596 -0.000000577684 -506.770446891459 -0.000000019863 -506.770446901960 -0.000000010501 -506.770446904901 -0.000000002941 -506.770446906862 -0.000000001961 -506.770446907623 -0.000000000761 -506.770446907756 -0.000000000132 -506.770446907792 -0.000000000037 -506.770446907804 -0.000000000012 -506.770446907819 -0.000000000015 -506.770446907823 -0.000000000004 -506.770446908 23 -0.0000 5.005101287843e+02 -2.732662433590e+03 9.441612893343e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.467201301693 -506.584723864143 -0.117522562449 -506.746057136237 -0.161333272094 -506.760723360983 -0.014666224747 -506.765853578316 -0.005130217332 -506.768527323852 -0.002673745536 -506.770151971834 -0.001624647982 -506.770839043962 -0.000687072129 -506.770961779443 -0.000122735481 -506.770993922015 -0.000032142572 -506.771004465303 -0.000010543288 -506.770972125097 0.000032340206 -506.770972713995 -0.000000588898 -506.770972742493 -0.000000028497 -506.770972757493 -0.000000015000 -506.770972763245 -0.000000005753 -506.770972766295 -0.000000003050 -506.770972767532 -0.000000001237 -506.770972767769 -0.000000000237 -506.770972767829 -0.000000000060 -506.770972767872 -0.000000000043 -506.770972767877 -0.000000000005 -506.770972767883 -0.000000000007 -506.770972768 23 -0.0000 5.004938846572e+02 -2.730395121883e+03 9.430352864234e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.479853320135 -506.590437169010 -0.110583848874 -506.747170083840 -0.156732914831 -506.760451824609 -0.013281740768 -506.766183123833 -0.005731299224 -506.768965846957 -0.002782723124 -506.770732712753 -0.001766865796 -506.771347285725 -0.000614572973 -506.771442970380 -0.000095684655 -506.771474903039 -0.000031932659 -506.771484445487 -0.000009542448 -506.771446319469 0.000038126018 -506.771446894264 -0.000000574795 -506.771446915964 -0.000000021700 -506.771446926728 -0.000000010764 -506.771446930268 -0.000000003540 -506.771446931849 -0.000000001581 -506.771446932598 -0.000000000749 -506.771446932726 -0.000000000128 -506.771446932774 -0.000000000048 -506.771446932790 -0.000000000016 -506.771446932798 -0.000000000008 -506.771446932806 -0.000000000008 -506.771446933 23 -0.0000 5.004883037867e+02 -2.728541868005e+03 9.421102005198e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.471391484934 -506.586976981139 -0.115585496205 -506.747236018770 -0.160259037631 -506.761377883448 -0.014141864678 -506.766755535225 -0.005377651777 -506.769470270517 -0.002714735291 -506.771106647739 -0.001636377222 -506.771759053420 -0.000652405681 -506.771869746247 -0.000110692827 -506.771901545320 -0.000031799074 -506.771911612295 -0.000010066975 -506.771876864296 0.000034747999 -506.771877453751 -0.000000589455 -506.771877479525 -0.000000025773 -506.771877493138 -0.000000013613 -506.771877498472 -0.000000005334 -506.771877500299 -0.000000001827 -506.771877501103 -0.000000000804 -506.771877501280 -0.000000000177 -506.771877501334 -0.000000000054 -506.771877501368 -0.000000000034 -506.771877501382 -0.000000000014 -506.771877501386 -0.000000000005 -506.771877501 23 -0.0000 5.004878757880e+02 -2.726440111993e+03 9.410575914386e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.482573464987 -506.592250086345 -0.109676621357 -506.748055087915 -0.155805001570 -506.761149807676 -0.013094719761 -506.766986377215 -0.005836569539 -506.769770662379 -0.002784285165 -506.771539880529 -0.001769218149 -506.772153257948 -0.000613377419 -506.772248586790 -0.000095328842 -506.772281740571 -0.000033153780 -506.772291599364 -0.000009858793 -506.772253783243 0.000037816121 -506.772254376159 -0.000000592916 -506.772254399026 -0.000000022867 -506.772254410718 -0.000000011692 -506.772254415012 -0.000000004294 -506.772254416552 -0.000000001540 -506.772254416972 -0.000000000420 -506.772254417055 -0.000000000083 -506.772254417094 -0.000000000038 -506.772254417121 -0.000000000027 -506.772254417119 0.000000000002 -506.772254417121 -0.000000000003 -506.772254417 23 -0.0000 5.004706648860e+02 -2.724363838432e+03 9.400271928759e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.468010928968 -506.585713897701 -0.117702968734 -506.747955834373 -0.162241936672 -506.762226964531 -0.014271130158 -506.767539224913 -0.005312260382 -506.770247874128 -0.002708649215 -506.771822523906 -0.001574649778 -506.772458812090 -0.000636288185 -506.772567209531 -0.000108397441 -506.772597563913 -0.000030354382 -506.772607245808 -0.000009681895 -506.772575131358 0.000032114450 -506.772575721468 -0.000000590110 -506.772575747417 -0.000000025949 -506.772575760738 -0.000000013321 -506.772575766201 -0.000000005463 -506.772575768207 -0.000000002007 -506.772575769025 -0.000000000817 -506.772575769235 -0.000000000210 -506.772575769295 -0.000000000061 -506.772575769328 -0.000000000033 -506.772575769349 -0.000000000021 -506.772575769343 0.000000000006 -506.772575769 23 -0.0000 5.004851592380e+02 -2.722528867752e+03 9.391008934469e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.600585864721 -506.652502325660 -0.051916460939 -506.708911423798 -0.056409098138 -506.715861913732 -0.006950489934 -506.716782471166 -0.000920557434 -506.717371206187 -0.000588735021 -506.717631104025 -0.000259897839 -506.717754263206 -0.000123159180 -506.717788228053 -0.000033964847 -506.717794956511 -0.000006728459 -506.717825646665 -0.000030690154 -506.717826411204 -0.000000764539 -506.717826602684 -0.000000191480 -506.717826711527 -0.000000108843 -506.717826880032 -0.000000168505 -506.717826916038 -0.000000036006 -506.717826922956 -0.000000006918 -506.717826924117 -0.000000001161 -506.717826924567 -0.000000000450 -506.717826924711 -0.000000000144 -506.717826924746 -0.000000000034 -506.717826924752 -0.000000000006 -506.717826924763 -0.000000000011 -506.717826925 23 0.6186 5.004384320128e+02 -2.754621707718e+03 9.552472237614e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.6186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.617265558562 -506.665821770001 -0.048556211439 -506.717076454112 -0.051254684111 -506.722927091171 -0.005850637059 -506.723455159371 -0.000528068199 -506.723730482584 -0.000275323213 -506.723826881901 -0.000096399317 -506.723864957654 -0.000038075753 -506.723874372185 -0.000009414531 -506.723888165404 -0.000013793219 -506.723888717014 -0.000000551610 -506.723888768140 -0.000000051127 -506.723888805731 -0.000000037591 -506.723888822238 -0.000000016507 -506.723888829279 -0.000000007042 -506.723888831069 -0.000000001789 -506.723888831429 -0.000000000360 -506.723888831521 -0.000000000093 -506.723888831541 -0.000000000020 -506.723888831547 -0.000000000005 -506.723888832 20 0.7805 5.004102486708e+02 -2.754260981869e+03 9.550827109286e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7805 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.632157064783 -506.678316199808 -0.046159135025 -506.725886224888 -0.047570025080 -506.731210141104 -0.005323916216 -506.731555869015 -0.000345727911 -506.731707702626 -0.000151833611 -506.731756378297 -0.000048675671 -506.731777214699 -0.000020836403 -506.731783745183 -0.000006530483 -506.731779873240 0.000003871943 -506.731780539041 -0.000000665802 -506.731780633161 -0.000000094120 -506.731780680278 -0.000000047117 -506.731780722356 -0.000000042078 -506.731780735466 -0.000000013110 -506.731780738378 -0.000000002912 -506.731780738811 -0.000000000433 -506.731780738900 -0.000000000089 -506.731780738925 -0.000000000025 -506.731780738923 0.000000000002 -506.731780739 20 0.8686 5.003796236356e+02 -2.754095270673e+03 9.550126407509e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.8686 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.645267452463 -506.689683656197 -0.044416203734 -506.734691752892 -0.045008096695 -506.739708280169 -0.005016527277 -506.739980651616 -0.000272371448 -506.740083415101 -0.000102763484 -506.740120568519 -0.000037153418 -506.740140147118 -0.000019578599 -506.740146667991 -0.000006520872 -506.740130307865 0.000016360125 -506.740130927406 -0.000000619541 -506.740130981638 -0.000000054233 -506.740131009164 -0.000000027525 -506.740131027377 -0.000000018213 -506.740131034356 -0.000000006979 -506.740131036892 -0.000000002536 -506.740131037363 -0.000000000470 -506.740131037443 -0.000000000081 -506.740131037465 -0.000000000021 -506.740131037 19 0.9185 5.003515510439e+02 -2.754135719507e+03 9.550421962149e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9185 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.656172851694 -506.699384348515 -0.043211496822 -506.742737989819 -0.043353641304 -506.747600955461 -0.004862965642 -506.747855118640 -0.000254163179 -506.747934529822 -0.000079411182 -506.747968555735 -0.000034025913 -506.747989841827 -0.000021286092 -506.747996196525 -0.000006354698 -506.747962690775 0.000033505750 -506.747963320367 -0.000000629592 -506.747963357966 -0.000000037599 -506.747963375046 -0.000000017081 -506.747963385265 -0.000000010219 -506.747963389173 -0.000000003907 -506.747963391110 -0.000000001937 -506.747963391512 -0.000000000402 -506.747963391585 -0.000000000073 -506.747963391598 -0.000000000013 -506.747963392 19 0.9484 5.003314425034e+02 -2.754421889223e+03 9.551891721009e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9484 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.664016700988 -506.706631477082 -0.042614776094 -506.749376821143 -0.042745344061 -506.754207067458 -0.004830246316 -506.754479624011 -0.000272556552 -506.754551751868 -0.000072127857 -506.754580905362 -0.000029153493 -506.754602543375 -0.000021638013 -506.754608484199 -0.000005940824 -506.754565523714 0.000042960485 -506.754566158002 -0.000000634288 -506.754566193884 -0.000000035882 -506.754566208999 -0.000000015115 -506.754566218282 -0.000000009283 -506.754566221792 -0.000000003510 -506.754566223744 -0.000000001952 -506.754566224147 -0.000000000402 -506.754566224210 -0.000000000063 -506.754566224222 -0.000000000012 -506.754566224 19 0.9672 5.003246889658e+02 -2.755016445917e+03 9.554824079512e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9672 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.667950813135 -506.710701121490 -0.042750308355 -506.754316517228 -0.043615395738 -506.759032916528 -0.004716399301 -506.759348733972 -0.000315817444 -506.759428357889 -0.000079623916 -506.759457366942 -0.000029009053 -506.759478660640 -0.000021293698 -506.759484764742 -0.000006104102 -506.759486123109 -0.000001358367 -506.759448460638 0.000037662471 -506.759449058820 -0.000000598181 -506.759449076592 -0.000000017772 -506.759449080563 -0.000000003972 -506.759449081959 -0.000000001395 -506.759449082346 -0.000000000387 -506.759449082554 -0.000000000208 -506.759449082635 -0.000000000081 -506.759449082659 -0.000000000025 -506.759449082663 -0.000000000004 -506.759449083 20 0.9793 5.003375756396e+02 -2.756028700589e+03 9.559735424641e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9793 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.668400822623 -506.711861785396 -0.043460962773 -506.757263505823 -0.045401720427 -506.761988074202 -0.004724568379 -506.762350557788 -0.000362483586 -506.762448691546 -0.000098133758 -506.762488233735 -0.000039542189 -506.762514470785 -0.000026237050 -506.762521417736 -0.000006946952 -506.762522995261 -0.000001577524 -506.762500929976 0.000022065284 -506.762501499171 -0.000000569195 -506.762501515644 -0.000000016472 -506.762501518802 -0.000000003158 -506.762501520139 -0.000000001337 -506.762501520562 -0.000000000422 -506.762501520840 -0.000000000278 -506.762501520939 -0.000000000100 -506.762501520959 -0.000000000020 -506.762501520956 0.000000000003 -506.762501521 20 0.9867 5.003775735654e+02 -2.757621078301e+03 9.567411173444e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9867 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.668839911899 -506.712729305126 -0.043889393227 -506.758943691608 -0.046214386482 -506.763750210474 -0.004806518865 -506.764127387384 -0.000377176910 -506.764247444644 -0.000120057261 -506.764290088521 -0.000042643877 -506.764316199493 -0.000026110971 -506.764323057118 -0.000006857625 -506.764324543195 -0.000001486077 -506.764319640178 0.000004903017 -506.764320176207 -0.000000536029 -506.764320191032 -0.000000014825 -506.764320193904 -0.000000002872 -506.764320195210 -0.000000001306 -506.764320195649 -0.000000000439 -506.764320195906 -0.000000000258 -506.764320196001 -0.000000000095 -506.764320196027 -0.000000000026 -506.764320196028 -0.000000000001 -506.764320196 20 0.9903 5.004315229982e+02 -2.759505627231e+03 9.576519060347e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9903 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.670836952569 -506.714537739185 -0.043700786616 -506.760217154291 -0.045679415106 -506.765064854168 -0.004847699877 -506.765423012412 -0.000358158243 -506.765557886595 -0.000134874183 -506.765601268724 -0.000043382129 -506.765627268636 -0.000025999912 -506.765634027349 -0.000006758713 -506.765635461613 -0.000001434264 -506.765641964235 -0.000006502623 -506.765642508396 -0.000000544161 -506.765642524408 -0.000000016012 -506.765642527512 -0.000000003104 -506.765642529049 -0.000000001538 -506.765642529535 -0.000000000486 -506.765642529782 -0.000000000247 -506.765642529877 -0.000000000095 -506.765642529892 -0.000000000015 -506.765642529894 -0.000000000002 -506.765642530 20 0.9932 5.004624569723e+02 -2.760949091302e+03 9.583580299915e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9932 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.674207992236 -506.717237739034 -0.043029746799 -506.761366000662 -0.044128261628 -506.766151471213 -0.004785470551 -506.766465041695 -0.000313570482 -506.766595115839 -0.000130074144 -506.766636481428 -0.000041365589 -506.766661186805 -0.000024705377 -506.766667426506 -0.000006239701 -506.766668496418 -0.000001069912 -506.766669103688 -0.000000607270 -506.766669141908 -0.000000038220 -506.766669154549 -0.000000012641 -506.766669164805 -0.000000010256 -506.766669168121 -0.000000003316 -506.766669169403 -0.000000001282 -506.766669169719 -0.000000000316 -506.766669169770 -0.000000000051 -506.766669169782 -0.000000000013 -506.766669170 19 0.9949 5.004880183749e+02 -2.761737964151e+03 9.587456875583e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9949 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.675427394928 -506.718269490874 -0.042842095946 -506.761952267996 -0.043682777122 -506.766915023665 -0.004962755669 -506.767225747929 -0.000310724264 -506.767374250262 -0.000148502333 -506.767417472154 -0.000043221892 -506.767443450128 -0.000025977974 -506.767450140397 -0.000006690268 -506.767451530326 -0.000001389929 -506.767442426774 0.000009103553 -506.767442995174 -0.000000568401 -506.767443010521 -0.000000015347 -506.767443013635 -0.000000003113 -506.767443015000 -0.000000001366 -506.767443015416 -0.000000000416 -506.767443015624 -0.000000000208 -506.767443015704 -0.000000000080 -506.767443015724 -0.000000000020 -506.767443015730 -0.000000000006 -506.767443016 20 0.9986 5.004774328033e+02 -2.762023168356e+03 9.588937907216e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9986 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.678912197228 -506.720963682934 -0.042051485706 -506.763019236364 -0.042055553430 -506.767790256785 -0.004771020421 -506.768055391824 -0.000265135039 -506.768184323457 -0.000128931633 -506.768224328076 -0.000040004619 -506.768248188268 -0.000023860192 -506.768254126436 -0.000005938169 -506.768241614022 0.000012512414 -506.768242223640 -0.000000609618 -506.768242257546 -0.000000033906 -506.768242269097 -0.000000011550 -506.768242277614 -0.000000008517 -506.768242280471 -0.000000002857 -506.768242281478 -0.000000001007 -506.768242281673 -0.000000000195 -506.768242281697 -0.000000000024 -506.768242282 18 0.9987 5.005048853403e+02 -2.762318405460e+03 9.590362702295e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9987 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.680029337089 -506.721977187221 -0.041947850132 -506.763755355566 -0.041778168345 -506.768695920059 -0.004940564494 -506.768966192795 -0.000270272736 -506.769106011258 -0.000139818463 -506.769147230528 -0.000041219270 -506.769172025579 -0.000024795051 -506.769178330514 -0.000006304936 -506.769177311944 0.000001018570 -506.769177920017 -0.000000608072 -506.769177952303 -0.000000032286 -506.769177963510 -0.000000011208 -506.769177971744 -0.000000008234 -506.769177974565 -0.000000002821 -506.769177975655 -0.000000001090 -506.769177975934 -0.000000000279 -506.769177976004 -0.000000000070 -506.769177976001 0.000000000002 -506.769177976 19 1.0024 5.004940624067e+02 -2.762315413713e+03 9.590413462057e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0024 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.682181698201 -506.723711033898 -0.041529335697 -506.764747416758 -0.041036382860 -506.769568457760 -0.004821041002 -506.769819241210 -0.000250783450 -506.769952083724 -0.000132842514 -506.769992259271 -0.000040175547 -506.770016272624 -0.000024013353 -506.770022356270 -0.000006083646 -506.770007882120 0.000014474150 -506.770008480992 -0.000000598872 -506.770008510041 -0.000000029049 -506.770008520749 -0.000000010707 -506.770008528285 -0.000000007537 -506.770008531126 -0.000000002841 -506.770008532033 -0.000000000907 -506.770008532207 -0.000000000174 -506.770008532226 -0.000000000019 -506.770008532236 -0.000000000010 -506.770008532 19 1.0037 5.005067670333e+02 -2.762287399416e+03 9.590236719531e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0037 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.683944958399 -506.725140261317 -0.041195302918 -506.765294011824 -0.040153750506 -506.770224620748 -0.004930608924 -506.770462940476 -0.000238319728 -506.770596628543 -0.000133688067 -506.770636840073 -0.000040211530 -506.770660690433 -0.000023850360 -506.770666883669 -0.000006193236 -506.770649484775 0.000017398894 -506.770650072689 -0.000000587915 -506.770650100106 -0.000000027416 -506.770650110226 -0.000000010120 -506.770650117134 -0.000000006908 -506.770650119732 -0.000000002598 -506.770650120615 -0.000000000884 -506.770650120768 -0.000000000152 -506.770650120801 -0.000000000033 -506.770650121 18 1.0065 5.005020777590e+02 -2.762448691790e+03 9.591099873056e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0065 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.683599666750 -506.724947602564 -0.041347935814 -506.765793906384 -0.040846303820 -506.770690895164 -0.004896988780 -506.770947708479 -0.000256813315 -506.771084955995 -0.000137247516 -506.771125236257 -0.000040280262 -506.771149372427 -0.000024136170 -506.771155609342 -0.000006236914 -506.771127916548 0.000027692794 -506.771128494735 -0.000000578187 -506.771128520756 -0.000000026021 -506.771128530712 -0.000000009956 -506.771128537385 -0.000000006673 -506.771128539885 -0.000000002500 -506.771128540768 -0.000000000883 -506.771128540994 -0.000000000226 -506.771128541028 -0.000000000035 -506.771128541028 0.000000000000 -506.771128541 19 1.0075 5.005114295442e+02 -2.762065045631e+03 9.589126382968e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0075 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.684821245514 -506.726046463555 -0.041225218041 -506.766006253914 -0.039959790359 -506.771183357418 -0.005177103504 -506.771428350838 -0.000244993420 -506.771566724282 -0.000138373444 -506.771607165391 -0.000040441109 -506.771630549264 -0.000023383873 -506.771637068259 -0.000006518995 -506.771595803714 0.000041264545 -506.771596383773 -0.000000580058 -506.771596412187 -0.000000028414 -506.771596423606 -0.000000011419 -506.771596431500 -0.000000007894 -506.771596434313 -0.000000002814 -506.771596435291 -0.000000000978 -506.771596435541 -0.000000000250 -506.771596435596 -0.000000000054 -506.771596435587 0.000000000009 -506.771596436 19 1.0095 5.004952164204e+02 -2.762275865662e+03 9.590284421109e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0095 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.686745830522 -506.727622677793 -0.040876847272 -506.767027792298 -0.039405114505 -506.772269424794 -0.005241632496 -506.772507265347 -0.000237840553 -506.772641996291 -0.000134730944 -506.772682206122 -0.000040209831 -506.772705757236 -0.000023551114 -506.772712042562 -0.000006285326 -506.772678122205 0.000033920357 -506.772678688771 -0.000000566566 -506.772678713558 -0.000000024787 -506.772678723521 -0.000000009964 -506.772678729908 -0.000000006387 -506.772678732352 -0.000000002444 -506.772678733142 -0.000000000790 -506.772678733300 -0.000000000159 -506.772678733321 -0.000000000020 -506.772678733330 -0.000000000009 -506.772678733 19 1.0109 5.005085051605e+02 -2.761900273989e+03 9.588350496022e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0109 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.687044962691 -506.728010484076 -0.040965521385 -506.767514730186 -0.039504246110 -506.772847010538 -0.005332280352 -506.773092942077 -0.000245931539 -506.773232527874 -0.000139585797 -506.773273120341 -0.000040592467 -506.773296730689 -0.000023610348 -506.773303338463 -0.000006607774 -506.773258954383 0.000044384080 -506.773259519446 -0.000000565063 -506.773259545071 -0.000000025625 -506.773259555272 -0.000000010201 -506.773259562132 -0.000000006859 -506.773259564733 -0.000000002602 -506.773259565558 -0.000000000824 -506.773259565715 -0.000000000157 -506.773259565743 -0.000000000028 -506.773259565753 -0.000000000010 -506.773259566 19 1.0123 5.005061600680e+02 -2.762178124182e+03 9.589730858807e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0123 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.685661444585 -506.727285837959 -0.041624393374 -506.767896533791 -0.040610695833 -506.773422842562 -0.005526308771 -506.773698194634 -0.000275352072 -506.773847414467 -0.000149219833 -506.773888074952 -0.000040660485 -506.773910954882 -0.000022879929 -506.773917727597 -0.000006772715 -506.773919058756 -0.000001331159 -506.773864666105 0.000054392651 -506.773865204239 -0.000000538134 -506.773865216104 -0.000000011865 -506.773865218735 -0.000000002631 -506.773865219492 -0.000000000757 -506.773865219655 -0.000000000163 -506.773865219723 -0.000000000069 -506.773865219743 -0.000000000020 -506.773865219751 -0.000000000008 -506.773865219749 0.000000000002 -506.773865220 20 1.0137 5.005110034181e+02 -2.761701750650e+03 9.587344733692e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0137 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.687545159172 -506.728647890713 -0.041102731541 -506.768425374246 -0.039777483534 -506.773949112042 -0.005523737796 -506.774213747071 -0.000264635028 -506.774362681605 -0.000148934534 -506.774403874084 -0.000041192480 -506.774427580735 -0.000023706651 -506.774434517149 -0.000006936414 -506.774435846591 -0.000001329442 -506.774374530555 0.000061316036 -506.774375077824 -0.000000547269 -506.774375090448 -0.000000012624 -506.774375093130 -0.000000002683 -506.774375093943 -0.000000000813 -506.774375094087 -0.000000000144 -506.774375094152 -0.000000000065 -506.774375094165 -0.000000000013 -506.774375094171 -0.000000000006 -506.774375094162 0.000000000009 -506.774375094 20 1.0149 5.005032333253e+02 -2.761871878957e+03 9.588196586934e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0149 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.682009753045 -506.725059298571 -0.043049545526 -506.768613607116 -0.043554308545 -506.774382101754 -0.005768494638 -506.774742914660 -0.000360812906 -506.774921362500 -0.000178447840 -506.774962791474 -0.000041428973 -506.774985596780 -0.000022805306 -506.774993079973 -0.000007483193 -506.774994758626 -0.000001678653 -506.774926335001 0.000068423625 -506.774926895181 -0.000000560180 -506.774926907881 -0.000000012700 -506.774926910755 -0.000000002874 -506.774926911628 -0.000000000874 -506.774926911844 -0.000000000216 -506.774926911943 -0.000000000098 -506.774926911953 -0.000000000011 -506.774926911973 -0.000000000019 -506.774926911976 -0.000000000003 -506.774926912 20 1.0158 5.005100051661e+02 -2.761604773708e+03 9.586841405824e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0158 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.683571318702 -506.726216557357 -0.042645238655 -506.769116585180 -0.042900027822 -506.774875371873 -0.005758786693 -506.775224061956 -0.000348690084 -506.775401755867 -0.000177693911 -506.775443522841 -0.000041766974 -506.775466951303 -0.000023428462 -506.775474533687 -0.000007582385 -506.775476186153 -0.000001652466 -506.775406780130 0.000069406023 -506.775407349752 -0.000000569622 -506.775407362407 -0.000000012656 -506.775407365056 -0.000000002648 -506.775407365899 -0.000000000843 -506.775407366084 -0.000000000185 -506.775407366162 -0.000000000077 -506.775407366178 -0.000000000016 -506.775407366190 -0.000000000012 -506.775407366185 0.000000000005 -506.775407366 20 1.0167 5.005083040612e+02 -2.761470242840e+03 9.586144740351e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0167 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.673512305606 -506.719132708559 -0.045620402954 -506.768579672964 -0.049446964405 -506.774878743908 -0.006299070944 -506.775438345862 -0.000559601954 -506.775675114885 -0.000236769023 -506.775718179981 -0.000043065096 -506.775741730002 -0.000023550021 -506.775750264027 -0.000008534025 -506.775752623726 -0.000002359699 -506.775668981624 0.000083642102 -506.775669556122 -0.000000574498 -506.775669569491 -0.000000013369 -506.775669572542 -0.000000003051 -506.775669573528 -0.000000000986 -506.775669573768 -0.000000000241 -506.775669573890 -0.000000000122 -506.775669573922 -0.000000000031 -506.775669573944 -0.000000000023 -506.775669573949 -0.000000000005 -506.775669574 20 1.0174 5.005055042138e+02 -2.761582225267e+03 9.586710185134e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0174 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 0.000 145.245 9.951 152.447 0.028 -2.411 129.330 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 C C H H C H H H C C H H H C C C C H H C C H H C H 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 1 13 13 1 1 13 1 1 13 1 1 1 1 1 1 -0.00983 -0.06065 -0.00077 -0.00111 -0.03747 0.02661 0.01014 0.00186 0.19293 -0.04279 0.01966 0.02168 -0.01415 0.05205 -0.08043 -0.31714 0.00020 0.00245 0.00107 0.01935 -0.00023 -0.00004 -0.00011 -0.05640 -0.00312 -0.02051 0.00204 -0.00005 -0.00036 -0.00091 0.00058 -0.00008 -0.00013 -5.52372 -34.09062 -1.71543 -2.47359 -21.06276 59.47543 22.66681 4.15672 108.44644 -24.05197 43.92998 48.46211 -31.61553 29.25575 -45.21117 -178.26227 0.11160 5.47307 2.39942 10.87581 -0.12911 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