Gaussian 16 7-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 33 33 (5D, 7F) def2SVP 156.13909999999998 0 1 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;23;4;5;6;7;9;10;12;13;14;17;24;25;26;27;28;29;30;31;32;33/rA:33nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5352,1.3849,.575;2.6603,-.9545,-.2611;3.4578,.3858,-.2317;2.3509,2.3179,.0236;2.9777,1.6405,1.5503;3.6713,.7568,-1.2464;4.4245,.2398,.2737;1.8967,-.8604,1.0711;1.1603,-1.6625,1.2089;2.5484,-.8171,1.9571;1.458,-.8522,-1.2389;.8972,-1.8041,-1.2643;1.7505,-.6198,-2.275;3.3014,-1.8364,-.4177;1.3118,.4943,.6775;.6945,.322,-.6014;.6422,1.2261,-1.2196;-1.356,.0164,-.5449;-1.7175,1.4366,-.0809;-3.2212,1.2396,.1679;-3.2656,-.1481,-.4402;-2.9825,-1.3241,.4677;-1.463,-1.0966,.5092;-1.2184,-.2328,-1.5994;-1.1179,1.7313,.798;-1.5211,2.1648,-.882;-3.858,1.9679,-.3534;-3.5041,1.2514,1.2341;-3.8508,-.3023,-1.3542;-3.4968,-1.2872,1.4439;-3.2441,-2.2776,-.0134;-.8764,-1.9873,.2423;-1.0885,-.7307,1.4789; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9819154.1.houk_pod_smp.q/Gau-30705.inp" -scrdir="/work/9819154.1.houk_pod_smp.q/" nproc=12 mem=24GB #p uwb97xd guess=(mix,always) def2svp irc=(LQA,calcfc,maxpoints=25) 1/10=4,18=10,26=3,38=1,42=25,44=3,45=2,172=1/1,23 2/12=2,17=6,18=5,29=1,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/10=4,18=10,26=3,42=25,44=3,45=2/23(2) 2/29=1/2 99/5=20/99 2/29=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 7/10=1,25=1/1,2,3,16 1/18=10,26=3,42=25,44=3,45=2/23(-8) 2/29=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/5=20,9=1/99 ABO_G-TS_irc 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 12 12 12 1 1 1 1 12 1 1 12 1 1 1 12 12 1 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 1 1 1 0 1 1 0 1 1 1 0 0 1 0 0 0 0 0 0 1 1 1 1 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. -10.29344 -10.29313 -10.29309 -10.29143 -10.29070 -10.28938 -10.28274 -10.28034 -0.97155 -0.95222 -0.84193 -0.83054 -0.80522 -0.77889 -0.77434 -0.69906 -0.69099 -0.67975 -0.63205 -0.60580 -0.59368 -0.58306 -0.55908 -0.54512 -0.53412 -0.52951 -0.52212 -0.49371 -0.48575 -0.47564 -0.44992 -0.44469 -0.43744 -0.43118 -0.42974 -0.41592 -0.40839 -0.40559 -0.39785 -0.39052 -0.37952 -0.37796 -0.31904 -0.23500 0.02243 0.12342 0.13823 0.14739 0.15543 0.16173 0.17244 0.17798 0.18595 0.19473 0.19980 0.20541 0.20883 0.21078 0.22340 0.23002 0.24334 0.25454 0.25836 0.26470 0.26884 0.27591 0.28177 0.28797 0.29335 0.29867 0.31037 0.31970 0.32755 0.33357 0.35431 0.37446 0.40155 0.41016 0.42493 0.43235 0.46462 0.49488 0.50380 0.51668 0.52085 0.54591 0.55752 0.56953 0.57284 0.59537 0.60008 0.62724 0.63104 0.64604 0.65743 0.66182 0.66931 0.67574 0.69051 0.69222 0.69802 0.70470 0.71288 0.71932 0.72711 0.73191 0.73752 0.74265 0.74884 0.75395 0.75896 0.76218 0.76531 0.76813 0.77472 0.77998 0.78380 0.78663 0.78936 0.79345 0.79605 0.80303 0.80852 0.81383 0.82220 0.83596 0.83654 0.84091 0.86186 0.86386 0.87748 0.90254 0.92091 0.92534 0.94384 0.98499 1.00254 1.02508 1.03953 1.07557 1.08865 1.11238 1.14689 1.16154 1.17958 1.21704 1.22765 1.24832 1.28007 1.29188 1.31178 1.33204 1.36227 1.40266 1.40663 1.41546 1.43945 1.44453 1.46890 1.51766 1.53635 1.59653 1.60480 1.63389 1.64804 1.67105 1.68721 1.70117 1.71723 1.72776 1.73598 1.74980 1.75612 1.77898 1.79816 1.81103 1.82135 1.82342 1.82887 1.84511 1.85225 1.86996 1.87213 1.88063 1.88297 1.89460 1.89883 1.90949 1.91629 1.92477 1.94118 1.94522 1.94790 1.96113 1.96763 1.97521 1.98150 1.99077 1.99947 2.01085 2.02098 2.02933 2.03904 2.04615 2.05369 2.07500 2.08563 2.09254 2.10501 2.11034 2.13169 2.14723 2.15333 2.16612 2.18385 2.19348 2.20162 2.21854 2.23930 2.25578 2.27849 2.28869 2.29639 2.30618 2.32170 2.33707 2.36002 2.37778 2.38758 2.39887 2.40811 2.42829 2.44282 2.46730 2.47860 2.48527 2.51858 2.53257 2.55405 2.60511 2.62535 2.64478 2.65324 2.65438 2.67324 2.68811 2.69820 2.70991 2.76652 2.78417 2.79130 2.81315 2.82494 2.83875 2.87638 2.90642 2.92466 2.92829 2.94138 2.94966 2.96797 2.97651 2.99379 3.01021 3.01969 3.02313 3.03247 3.04229 3.07762 3.09899 3.12163 3.14254 3.16783 3.17391 3.19032 3.20174 3.28487 -10.31256 -10.29834 -10.29827 -10.29409 -10.29321 -10.29264 -10.29235 -10.29222 -10.29132 -10.28996 -10.28979 -10.28826 -10.28256 -0.97563 -0.94699 -0.84056 -0.82878 -0.80718 -0.78154 -0.77307 -0.69490 -0.68809 -0.67827 -0.63278 -0.60412 -0.58927 -0.58224 -0.55909 -0.55152 -0.53697 -0.53168 -0.52019 -0.49247 -0.48589 -0.47622 -0.44887 -0.44118 -0.43728 -0.43063 -0.42876 -0.41740 -0.41016 -0.40598 -0.39875 -0.38845 -0.38041 -0.37734 -0.30620 -0.25914 0.01631 0.12406 0.13960 0.14904 0.15774 0.16580 0.17396 0.17791 0.18674 0.19576 0.19976 0.20568 0.20941 0.21222 0.22339 0.22892 0.24339 0.25432 0.25880 0.26381 0.26827 0.27234 0.28305 0.28714 0.29451 0.30085 0.30974 0.31999 0.32593 0.33444 0.35448 0.37497 0.39713 0.41241 0.42334 0.43042 0.46557 0.49770 0.50478 0.51780 0.51975 0.54480 0.55422 0.57047 0.57887 0.59760 0.59975 0.62116 0.63189 0.64630 0.65609 0.66290 0.67121 0.67732 0.69053 0.69155 0.69705 0.70373 0.71291 0.72051 0.72764 0.73315 0.73827 0.74324 0.74823 0.75424 0.75921 0.76267 0.76543 0.76893 0.77421 0.78024 0.78316 0.78698 0.79015 0.79332 0.79616 0.80341 0.80888 0.81445 0.82166 0.83646 0.83785 0.84101 0.86222 0.86410 0.87754 0.90417 0.92021 0.92613 0.94335 0.98407 1.00342 1.02482 1.03744 1.07416 1.08919 1.11272 1.14594 1.16014 1.17876 1.22010 1.22965 1.25017 1.27916 1.29238 1.31216 1.33097 1.36125 1.40419 1.40644 1.41444 1.44042 1.44539 1.46911 1.51944 1.53747 1.59748 1.60525 1.63476 1.64935 1.67086 1.68702 1.70505 1.71991 1.72737 1.73457 1.74849 1.75757 1.77918 1.79806 1.80983 1.81887 1.82187 1.82899 1.84391 1.85227 1.87055 1.87285 1.88106 1.88404 1.89566 1.89991 1.91071 1.91604 1.92375 1.93995 1.94564 1.94752 1.95556 1.96696 1.97526 1.98328 1.99187 2.00117 2.00999 2.02021 2.02998 2.03967 2.04631 2.05324 2.07580 2.08639 2.09377 2.10409 2.10881 2.13108 2.14578 2.15467 2.16874 2.18651 2.19416 2.20364 2.22004 2.23777 2.25432 2.27855 2.28801 2.29728 2.30890 2.32196 2.33490 2.36480 2.37868 2.38685 2.40083 2.40945 2.42469 2.44301 2.46743 2.47811 2.48474 2.52068 2.53392 2.55110 2.60643 2.62422 2.64581 2.65205 2.65469 2.67257 2.68696 2.69521 2.70918 2.76596 2.78338 2.78985 2.81458 2.82601 2.83726 2.87671 2.90965 2.92144 2.92751 2.94187 2.95130 2.96675 2.97445 2.99530 3.00965 3.01938 3.02158 3.03008 3.04398 3.07894 3.09787 3.12127 3.14323 3.16801 3.17470 3.19239 3.19995 3.28736 -0.2439 -0.3068 -0.8079 0.8979 -81.1353 -81.7347 -81.5521 -0.1090 0.6297 -0.9982 0.3387 -0.2606 -0.0781 -0.1090 0.6297 -0.9982 3.8465 -2.0186 -2.7954 -2.2269 0.8531 -0.1662 -1.3969 0.8348 -3.8957 -0.6327 -2927.1596 -640.9838 -369.7987 -8.9522 25.9891 0.3078 -4.4616 -0.4383 -2.7052 -590.8821 -530.8013 -171.8986 -1.4158 3.7585 1.2249 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;23;4;5;6;7;9;10;12;13;14;17;24;25;26;27;28;29;30;31;32;33/rA:33nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5493,1.3619,.5405;2.6174,-.9539,-.2512;3.4487,.3541,-.261;2.348,2.289,-.0146;3.0202,1.6342,1.4978;3.6526,.7003,-1.2856;4.4205,.2049,.2331;1.888,-.8505,1.109;1.147,-1.6456,1.2615;2.5714,-.8221,1.9711;1.4262,-.8164,-1.2214;.863,-1.7628,-1.2667;1.7375,-.5697,-2.2475;3.2195,-1.8597,-.4146;1.3188,.5089,.74;.5571,.3173,-.572;.6891,1.2397,-1.1758;-.9448,.065,-.4914;-1.666,1.3791,-.1436;-3.1907,1.2003,.0951;-3.6508,-.1678,-.2721;-2.9132,-1.3321,.2989;-1.404,-1.0322,.4758;-1.272,-.2391,-1.506;-1.1839,1.8081,.7502;-1.4995,2.1007,-.9596;-3.7623,1.9662,-.4494;-3.4074,1.3781,1.1688;-4.5561,-.3239,-.8696;-3.3494,-1.633,1.2765;-3.0466,-2.2112,-.3569;-.8292,-1.959,.3277;-1.1911,-.696,1.505; 0.000000 2.448352 0.000000 1.570731 1.549822 0.000000 1.099136 3.262635 2.239708 0.000000 1.101018 3.149524 2.217116 1.779816 0.000000 2.233762 2.208575 1.100551 2.416908 3.003177 0.000000 2.221448 2.197437 1.100387 2.949636 2.367091 1.772488 0.000000 2.378032 1.546958 2.400775 3.366023 2.757996 3.354520 2.880046 0.000000 3.395751 2.220068 3.407983 4.307131 3.784420 4.274162 3.898417 1.097517 0.000000 2.610891 2.226687 2.671156 3.697478 2.541414 3.753971 2.737564 1.100428 1.791836 0.000000 3.018400 1.542436 2.526479 3.456816 3.992527 2.694703 3.482093 2.376006 2.632489 3.391673 0.000000 3.984174 2.182533 3.489793 4.493356 4.882197 3.721430 4.333304 2.743610 2.546790 3.779822 1.102237 0.000000 3.487593 2.215144 2.779897 3.678444 4.530973 2.491116 3.735265 3.371652 3.717412 4.307618 1.100344 1.774897 0.000000 3.426424 1.099914 2.230901 4.258091 3.988027 2.738565 2.474774 2.261226 2.674032 2.681083 2.226124 2.507741 2.687006 0.000000 1.510409 2.192846 2.358466 2.190210 2.176058 3.096106 3.157518 1.519248 2.223385 2.203680 2.369587 3.065212 3.203733 3.249039 0.000000 2.509486 2.442008 2.908493 2.721283 3.476341 3.199633 3.948005 2.441471 2.749989 3.438420 1.569129 2.214301 2.233273 3.442753 1.529104 0.000000 2.533917 3.063425 3.039151 2.280624 3.568952 3.014133 4.120582 3.320588 3.804528 4.206712 2.184647 3.008899 2.349821 4.072896 2.144889 1.110283 0.000000 3.867272 3.712841 4.409090 4.002034 4.705431 4.708569 5.415889 3.380018 3.220935 4.383472 2.632736 2.685193 3.268312 4.588289 2.614885 1.525158 2.125590 0.000000 4.270451 4.878711 5.217745 4.117821 4.971885 5.481995 6.210203 4.378463 4.363018 5.222323 3.942513 4.186787 4.450689 5.867877 3.232185 2.500669 2.575178 1.538850 0.000000 5.759535 6.204389 6.702626 5.645765 6.382151 6.999080 7.677323 5.570200 5.317450 6.388401 5.207266 5.202608 5.736581 7.121432 4.607599 3.907830 4.082889 2.583963 1.553632 0.000000 6.437461 6.317263 7.118642 6.487459 7.133153 7.424246 8.095676 5.749041 5.249204 6.646464 5.205451 4.889498 5.753024 7.076982 5.116555 4.246368 4.651052 2.724747 2.519705 1.489346 0.000000 6.095480 5.570728 6.605362 6.394595 6.741060 7.053435 7.493355 4.892828 4.184478 5.756488 4.626808 4.110530 5.356776 6.196601 4.636175 3.939853 4.665389 2.539892 3.017015 2.555724 1.491903 0.000000 4.622195 4.087340 5.100373 5.034732 5.265765 5.627911 5.959427 3.357292 2.738814 4.252534 3.307105 2.951195 4.183278 4.780667 3.139892 2.601026 3.502950 1.533067 2.503403 2.884694 2.520812 1.548819 0.000000 4.620999 4.148789 4.918025 4.660463 5.563729 5.018208 5.968798 4.147018 3.935541 5.215521 2.773838 2.633825 3.117095 4.898079 3.509463 2.127832 2.478284 1.108558 2.151810 2.883910 2.680691 2.673229 2.138718 0.000000 3.765619 4.804314 4.959659 3.645607 4.273650 5.363156 5.852160 4.078423 4.197941 4.744596 4.193763 4.583603 4.814062 5.848095 2.819889 2.646125 2.746048 2.153424 1.102346 2.196790 3.321852 3.613200 2.862060 3.047840 0.000000 4.380509 5.175024 5.293748 3.966338 5.165683 5.348970 6.329590 4.946073 5.096223 5.805493 4.139725 4.538980 4.389555 6.184746 3.655842 2.749624 2.361835 2.161215 1.101915 2.187055 3.201008 3.920022 3.447411 2.413497 1.763084 0.000000 6.417283 7.019023 7.391462 6.134270 7.064333 7.568528 8.398059 6.502953 6.330353 7.331402 5.937928 5.997254 6.317628 7.961474 5.418149 4.625106 4.568479 3.399195 2.198363 1.099900 2.144248 3.487110 3.925326 3.490214 2.848180 2.323511 0.000000 5.989793 6.614617 7.078143 5.946023 6.441183 7.505173 7.970526 5.745577 5.467546 6.421145 5.821731 5.833858 6.475817 7.543703 4.824627 4.457992 4.722117 3.247319 2.180613 1.109756 2.127297 2.888988 3.209929 3.785548 2.303099 2.948313 1.757988 0.000000 7.437589 7.227634 8.056557 7.431397 8.175596 8.282839 9.059616 6.761610 6.230094 7.688942 6.012837 5.620961 6.447439 7.938945 6.148158 5.161930 5.481947 3.651829 3.432304 2.262356 1.095943 2.254166 3.499684 3.346339 4.305963 3.902550 2.459960 2.893385 0.000000 6.656247 6.196604 7.247552 7.036267 7.162106 7.812592 8.052238 5.298200 4.496459 6.016327 5.450921 4.922351 6.279060 6.786937 5.164128 4.741506 5.529548 3.433764 3.731413 3.073818 2.153112 1.111975 2.187835 3.741816 4.099698 4.728899 4.012885 3.013528 2.788496 0.000000 6.699784 5.802867 6.984252 7.033581 7.418501 7.363365 7.870487 5.324610 4.530528 6.237934 4.764336 4.039085 5.399764 6.276298 5.259264 4.407618 5.151261 3.101110 3.852602 3.444338 2.132532 1.104872 2.186700 2.891224 4.566242 4.620541 4.239285 3.916782 2.470492 1.759026 0.000000 4.742165 3.636562 4.898753 5.315766 5.394305 5.455394 5.679031 3.036890 2.208064 3.944308 2.965151 2.333333 3.892347 4.117450 3.297712 2.813041 3.846768 2.186545 3.473557 3.951200 3.395477 2.176403 1.100556 2.552785 3.807311 4.311329 4.961269 4.300100 4.242292 2.712546 2.334369 0.000000 4.376709 4.201844 5.074383 4.872794 4.813025 5.761788 5.824071 3.108317 2.535335 3.793402 3.781228 3.611088 4.761740 4.949045 2.887366 2.897747 3.803742 2.150642 2.692429 3.095469 3.080068 2.196532 1.103439 3.046516 2.615373 3.740356 4.185405 3.053958 4.135263 2.363978 3.034067 1.764139 0.000000 1.9398453 0.4696278 0.4325722 Grimme-D2 -0.0290141287 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 295 295 295 295 295 MxSgAt= 33 MxSgA2= 33. 0 forward 156.13909999999998 0 1 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;23;4;5;6;7;9;10;12;13;14;17;24;25;26;27;28;29;30;31;32;33/rA:33nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5352,1.3849,.575;2.6603,-.9545,-.2611;3.4578,.3858,-.2317;2.3509,2.3179,.0236;2.9777,1.6405,1.5503;3.6713,.7568,-1.2464;4.4245,.2398,.2737;1.8967,-.8604,1.0711;1.1603,-1.6625,1.2089;2.5484,-.8171,1.9571;1.458,-.8522,-1.2389;.8972,-1.8041,-1.2643;1.7505,-.6198,-2.275;3.3014,-1.8364,-.4177;1.3118,.4943,.6775;.6945,.322,-.6014;.6422,1.2261,-1.2196;-1.356,.0164,-.5449;-1.7175,1.4366,-.0809;-3.2212,1.2396,.1679;-3.2656,-.1481,-.4402;-2.9825,-1.3241,.4677;-1.463,-1.0966,.5092;-1.2184,-.2328,-1.5994;-1.1179,1.7313,.798;-1.5211,2.1648,-.882;-3.858,1.9679,-.3534;-3.5041,1.2514,1.2341;-3.8508,-.3023,-1.3542;-3.4968,-1.2872,1.4439;-3.2441,-2.2776,-.0134;-.8764,-1.9873,.2423;-1.0885,-.7307,1.4789; 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;23;4;5;6;7;9;10;12;13;14;17;24;25;26;27;28;29;30;31;32;33/rA:33nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5352,1.385,.575;2.6603,-.9545,-.2611;3.4578,.3858,-.2317;2.3509,2.3179,.0236;2.9777,1.6405,1.5504;3.6714,.7568,-1.2464;4.4245,.2398,.2737;1.8967,-.8604,1.0711;1.1604,-1.6625,1.2089;2.5484,-.8171,1.9571;1.458,-.8522,-1.239;.8972,-1.8041,-1.2643;1.7505,-.6198,-2.275;3.3014,-1.8364,-.4177;1.3118,.4943,.6776;.6945,.322,-.6014;.6422,1.2261,-1.2196;-1.356,.0164,-.5449;-1.7175,1.4366,-.0809;-3.2212,1.2396,.1679;-3.2656,-.1481,-.4402;-2.9825,-1.3241,.4676;-1.463,-1.0966,.5092;-1.2184,-.2328,-1.5994;-1.1179,1.7313,.798;-1.5211,2.1648,-.882;-3.858,1.9679,-.3534;-3.5041,1.2514,1.2341;-3.8508,-.3023,-1.3542;-3.4968,-1.2872,1.4439;-3.2441,-2.2776,-.0134;-.8764,-1.9873,.2423;-1.0885,-.7307,1.4789; 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 -0.0290239849 1 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;23;4;5;6;7;9;10;12;13;14;17;24;25;26;27;28;29;30;31;32;33/rA:33nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5346,1.3846,.5733;2.6604,-.9565,-.2633;3.4574,.3844,-.2337;2.3516,2.3172,.021;2.9772,1.6403,1.5485;3.6709,.7558,-1.2484;4.4242,.2381,.2717;1.8967,-.862,1.068;1.1603,-1.6639,1.2069;2.5476,-.8178,1.9545;1.4567,-.8548,-1.2409;.8966,-1.8071,-1.2681;1.747,-.6194,-2.277;3.3024,-1.8378,-.421;1.3105,.4919,.6715;.7093,.3232,-.6009;.6331,1.2244,-1.22;-1.3881,.0112,-.5506;-1.7175,1.4369,-.0821;-3.2213,1.2397,.1669;-3.2499,-.1488,-.4462;-2.9827,-1.3268,.4674;-1.4633,-1.0993,.5085;-1.187,-.2302,-1.5979;-1.1143,1.7304,.795;-1.5212,2.164,-.8844;-3.8591,1.9666,-.3553;-3.5068,1.2509,1.2324;-3.8493,-.3032,-1.3527;-3.5,-1.2905,1.442;-3.2443,-2.2795,-.0154;-.8752,-1.9886,.2404;-1.0862,-.7319,1.4767; 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 -0.0290336426 2 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;23;4;5;6;7;9;10;12;13;14;17;24;25;26;27;28;29;30;31;32;33/rA:33nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5343,1.3858,.574;2.6609,-.9571,-.2632;3.4573,.3845,-.2333;2.3527,2.3181,.0207;2.977,1.6417,1.5491;3.6706,.7564,-1.2479;4.4241,.2379,.272;1.8969,-.8622,1.0671;1.1605,-1.6637,1.2071;2.5472,-.817,1.9541;1.4555,-.8562,-1.2404;.8962,-1.8088,-1.2695;1.7435,-.6172,-2.2765;3.3039,-1.8378,-.4221;1.3095,.491,.6675;.7248,.3261,-.5978;.6243,1.2238,-1.2177;-1.4201,.0074,-.5539;-1.717,1.4386,-.081;-3.2212,1.2412,.1682;-3.2345,-.1481,-.4498;-2.9827,-1.3279,.4693;-1.463,-1.1003,.5101;-1.1577,-.2254,-1.5908;-1.1105,1.7307,.7941;-1.5211,2.1647,-.8844;-3.8598,1.9668,-.355;-3.5088,1.2517,1.233;-3.8467,-.3026,-1.3489;-3.5026,-1.292,1.4424;-3.2442,-2.28,-.0151;-.8737,-1.9882,.2405;-1.0838,-.7316,1.4768; 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 -0.0290441638 3 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;23;4;5;6;7;9;10;12;13;14;17;24;25;26;27;28;29;30;31;32;33/rA:33nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.534,1.3873,.5749;2.6615,-.9579,-.2631;3.4572,.3847,-.2327;2.354,2.3191,.0204;2.9765,1.6434,1.55;3.6703,.7571,-1.2473;4.424,.2377,.2725;1.8973,-.8624,1.0661;1.1605,-1.6636,1.2072;2.5467,-.8159,1.9537;1.4543,-.8578,-1.2399;.8955,-1.8105,-1.2709;1.7396,-.6151,-2.2759;3.3058,-1.8378,-.4233;1.309,.49,.6632;.7408,.3292,-.5947;.6169,1.2231,-1.2149;-1.4523,.0038,-.5574;-1.7164,1.4402,-.0799;-3.2212,1.2425,.1695;-3.2195,-.1475,-.4535;-2.983,-1.3292,.4711;-1.4627,-1.101,.5117;-1.1339,-.2203,-1.5802;-1.1072,1.73,.793;-1.5208,2.1653,-.8843;-3.8607,1.9666,-.3548;-3.5105,1.252,1.2334;-3.8426,-.3018,-1.3458;-3.505,-1.2926,1.4424;-3.2443,-2.2805,-.0147;-.8722,-1.9874,.2401;-1.0816,-.7309,1.4766; 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 -0.0290551285 4 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;23;4;5;6;7;9;10;12;13;14;17;24;25;26;27;28;29;30;31;32;33/rA:33nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5338,1.3892,.5762;2.6623,-.9589,-.2631;3.4571,.3849,-.232;2.3554,2.3204,.0202;2.9759,1.6453,1.5514;3.67,.7581,-1.2465;4.424,.2375,.273;1.8978,-.8626,1.0649;1.1605,-1.6632,1.2072;2.5462,-.8147,1.9531;1.4531,-.8598,-1.2393;.8941,-1.8122,-1.2717;1.7356,-.6134,-2.2754;3.308,-1.8377,-.4243;1.3096,.489,.6591;.7569,.3325,-.5922;.6117,1.2227,-1.2121;-1.4849,.0002,-.5608;-1.7158,1.4417,-.0788;-3.2214,1.244,.1708;-3.2048,-.1471,-.4571;-2.9835,-1.3305,.4731;-1.4624,-1.1015,.5133;-1.1165,-.2156,-1.5684;-1.104,1.7283,.7919;-1.5204,2.166,-.8841;-3.862,1.9662,-.3545;-3.5122,1.2517,1.2339;-3.8366,-.3011,-1.3438;-3.5078,-1.2925,1.4424;-3.2447,-2.2814,-.0139;-.8705,-1.986,.2389;-1.0797,-.7297,1.4763; 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 -0.0290657844 5 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;23;4;5;6;7;9;10;12;13;14;17;24;25;26;27;28;29;30;31;32;33/rA:33nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5338,1.3914,.5778;2.6634,-.9601,-.2632;3.4572,.3853,-.231;2.3567,2.3218,.0203;2.9752,1.6478,1.5533;3.6697,.7593,-1.2454;4.4242,.2374,.2736;1.8985,-.8629,1.0636;1.1603,-1.6626,1.2069;2.5459,-.8136,1.9525;1.452,-.8621,-1.2388;.8919,-1.8136,-1.2719;1.7315,-.6127,-2.2749;3.3108,-1.8378,-.4252;1.3112,.4881,.6556;.7733,.336,-.5907;.6092,1.2228,-1.2098;-1.5177,-.0032,-.5642;-1.7154,1.4431,-.0778;-3.222,1.2455,.1722;-3.1906,-.1468,-.4608;-2.9844,-1.3322,.4751;-1.4625,-1.1018,.5149;-1.106,-.2115,-1.5565;-1.1008,1.7253,.7911;-1.5198,2.1669,-.8836;-3.8641,1.9657,-.3541;-3.5139,1.2508,1.2346;-3.8286,-.3002,-1.3432;-3.5112,-1.2916,1.4424;-3.2457,-2.2827,-.0125;-.8687,-1.9838,.237;-1.0781,-.7278,1.4757; 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 -0.0290747817 6 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;23;4;5;6;7;9;10;12;13;14;17;24;25;26;27;28;29;30;31;32;33/rA:33nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5342,1.3941,.5801;2.6649,-.9618,-.2635;3.4574,.3858,-.2297;2.3582,2.3236,.0206;2.9746,1.6509,1.5558;3.6693,.761,-1.2438;4.4247,.2372,.2744;1.8995,-.8634,1.0621;1.1598,-1.6616,1.2064;2.5459,-.8128,1.9517;1.451,-.8648,-1.2382;.8888,-1.8149,-1.271;1.7275,-.6137,-2.2748;3.3144,-1.838,-.4259;1.3143,.4872,.6521;.7905,.3399,-.59;.61,1.2237,-1.2083;-1.5504,-.0064,-.5676;-1.7155,1.4444,-.0769;-3.2231,1.247,.1736;-3.1777,-.1468,-.4643;-2.9859,-1.3341,.4774;-1.463,-1.1017,.5163;-1.104,-.2086,-1.5458;-1.0977,1.7206,.7905;-1.5188,2.1681,-.8825;-3.867,1.9651,-.3533;-3.5159,1.2493,1.2355;-3.8185,-.2994,-1.3447;-3.5154,-1.2898,1.4425;-3.2474,-2.2846,-.0102;-.8668,-1.9808,.2346;-1.0768,-.7249,1.4748; 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 -0.0290760002 7 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;23;4;5;6;7;9;10;12;13;14;17;24;25;26;27;28;29;30;31;32;33/rA:33nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5357,1.3972,.5831;2.667,-.9639,-.2641;3.4581,.3867,-.2278;2.3596,2.3256,.022;2.9747,1.6549,1.5594;3.6692,.7634,-1.2415;4.4258,.2371,.2752;1.9013,-.8642,1.0607;1.1591,-1.6599,1.2053;2.5468,-.8131,1.9507;1.4511,-.8678,-1.2381;.8832,-1.8147,-1.2667;1.725,-.6196,-2.2759;3.3189,-1.8384,-.4258;1.3205,.487,.6515;.8076,.3439,-.5934;.6159,1.2259,-1.2095;-1.5829,-.0092,-.5712;-1.7163,1.4453,-.0762;-3.2252,1.2486,.1753;-3.1677,-.1473,-.4673;-2.9885,-1.3366,.4799;-1.4646,-1.1011,.5174;-1.1123,-.2074,-1.5383;-1.0949,1.7132,.7904;-1.5174,2.1701,-.8804;-3.8715,1.9646,-.3516;-3.5184,1.2471,1.2367;-3.8067,-.2987,-1.3489;-3.5207,-1.2872,1.443;-3.2503,-2.2877,-.0063;-.8651,-1.9765,.2317;-1.0764,-.7204,1.4732; 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 -0.0290590364 8 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;23;4;5;6;7;9;10;12;13;14;17;24;25;26;27;28;29;30;31;32;33/rA:33nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5396,1.4009,.5878;2.6707,-.9666,-.2648;3.4604,.3879,-.2249;2.3624,2.3281,.0249;2.977,1.6598,1.5645;3.6701,.7672,-1.238;4.4289,.2366,.2762;1.9044,-.8653,1.0592;1.1584,-1.6576,1.2035;2.5493,-.8158,1.9497;1.453,-.8716,-1.2384;.8759,-1.8132,-1.2573;1.7245,-.6329,-2.279;3.3256,-1.8393,-.4252;1.329,.4873,.6498;.8275,.3491,-.5981;.6279,1.2295,-1.2142;-1.611,-.011,-.575;-1.719,1.4454,-.0762;-3.2295,1.2499,.1772;-3.1664,-.1487,-.4688;-2.9935,-1.3396,.483;-1.4683,-1.0992,.5175;-1.13,-.2082,-1.5362;-1.0937,1.7015,.7908;-1.5164,2.1734,-.8764;-3.8782,1.9647,-.3484;-3.522,1.2448,1.2387;-3.7986,-.2985,-1.3549;-3.5272,-1.2842,1.4446;-3.2554,-2.2925,.0003;-.8649,-1.9708,.2289;-1.0781,-.7132,1.4702; 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 -0.0290140126 9 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;23;4;5;6;7;9;10;12;13;14;17;24;25;26;27;28;29;30;31;32;33/rA:33nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5466,1.4043,.5939;2.6763,-.9692,-.2655;3.4651,.3893,-.2213;2.3693,2.3311,.0303;2.9818,1.6634,1.5716;3.6727,.7722,-1.2335;4.4347,.2358,.2772;1.9088,-.8664,1.0576;1.1583,-1.6548,1.2007;2.5528,-.8197,1.9488;1.4571,-.8756,-1.239;.8697,-1.8112,-1.2428;1.7257,-.652,-2.2837;3.3342,-1.84,-.4242;1.3396,.4883,.6473;.8467,.3547,-.6049;.6472,1.2343,-1.2215;-1.6298,-.0118,-.579;-1.7244,1.444,-.0768;-3.2364,1.2504,.1792;-3.1759,-.1507,-.4681;-3.0008,-1.3422,.4862;-1.4747,-1.0962,.5161;-1.144,-.2096,-1.5404;-1.0962,1.6883,.7913;-1.5179,2.1772,-.8713;-3.8865,1.9655,-.3442;-3.5269,1.2438,1.2413;-3.8058,-.2996,-1.3562;-3.5336,-1.2828,1.4481;-3.2625,-2.2976,.0081;-.8677,-1.9652,.2271;-1.0827,-.7047,1.4658; 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 -0.0289483391 10 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;23;4;5;6;7;9;10;12;13;14;17;24;25;26;27;28;29;30;31;32;33/rA:33nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5555,1.4063,.6;2.6831,-.9707,-.2655;3.4722,.3904,-.2173;2.3797,2.3338,.0373;2.9882,1.6616,1.5795;3.6776,.7756,-1.2292;4.4429,.2349,.2783;1.9135,-.867,1.0562;1.1599,-1.6528,1.1974;2.5557,-.8225,1.9489;1.4632,-.8786,-1.2393;.8695,-1.8095,-1.2298;1.7312,-.6687,-2.287;3.3417,-1.8412,-.4221;1.3496,.4898,.6429;.8628,.3596,-.6112;.6678,1.239,-1.2303;-1.6443,-.0128,-.5836;-1.732,1.4419,-.0777;-3.2443,1.2503,.1816;-3.1872,-.1521,-.4664;-3.0087,-1.3435,.4894;-1.4828,-1.0937,.5139;-1.1724,-.2127,-1.5482;-1.103,1.6798,.7911;-1.5235,2.1787,-.8683;-3.8936,1.9665,-.3412;-3.5322,1.2451,1.2443;-3.8263,-.3013,-1.3494;-3.5376,-1.2841,1.4532;-3.2693,-2.2998,.0128;-.8744,-1.9624,.2273;-1.0896,-.6984,1.4614; 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 -0.0288843347 11 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;23;4;5;6;7;9;10;12;13;14;17;24;25;26;27;28;29;30;31;32;33/rA:33nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5652,1.4077,.6059;2.6906,-.972,-.2657;3.4802,.3908,-.2136;2.3969,2.3386,.046;2.9939,1.6601,1.589;3.6846,.7813,-1.2235;4.4518,.2327,.2804;1.9181,-.8669,1.0542;1.1609,-1.6496,1.193;2.558,-.823,1.9482;1.4692,-.8817,-1.2396;.869,-1.8094,-1.217;1.7304,-.6846,-2.2913;3.3536,-1.8404,-.4213;1.3599,.4917,.6387;.8757,.3635,-.6173;.6798,1.2432,-1.2363;-1.658,-.0136,-.5878;-1.7398,1.4395,-.0795;-3.2532,1.2498,.184;-3.2009,-.1535,-.4631;-3.0174,-1.3443,.4928;-1.4908,-1.0911,.511;-1.1466,-.2088,-1.5481;-1.1053,1.6677,.7886;-1.5314,2.1817,-.865;-3.9047,1.9656,-.3374;-3.5417,1.2461,1.247;-3.835,-.3025,-1.3459;-3.5466,-1.2844,1.4574;-3.2792,-2.3026,.0201;-.8798,-1.958,.2244;-1.094,-.6893,1.4548; 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 -0.0288026648 12 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;23;4;5;6;7;9;10;12;13;14;17;24;25;26;27;28;29;30;31;32;33/rA:33nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5752,1.4075,.6113;2.698,-.9718,-.2655;3.489,.3911,-.2102;2.4137,2.3422,.0565;3.0019,1.6498,1.5975;3.6946,.7839,-1.219;4.461,.2305,.2828;1.9225,-.866,1.0526;1.1633,-1.6471,1.1882;2.5601,-.8243,1.9487;1.4763,-.8833,-1.2396;.8744,-1.8084,-1.2044;1.7386,-.7003,-2.2937;3.3606,-1.8407,-.4178;1.3682,.4939,.634;.8857,.3665,-.6233;.7029,1.246,-1.2465;-1.6671,-.0143,-.592;-1.7489,1.4377,-.08;-3.2613,1.249,.1865;-3.2105,-.1546,-.4623;-3.0249,-1.3441,.4961;-1.499,-1.0898,.509;-1.1979,-.213,-1.5555;-1.115,1.6628,.7882;-1.5421,2.1816,-.8639;-3.913,1.9648,-.3347;-3.5487,1.2461,1.2497;-3.8614,-.3048,-1.3368;-3.55,-1.283,1.4626;-3.2885,-2.3025,.0251;-.8898,-1.9581,.2236;-1.1017,-.6852,1.4507; 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 -0.0287281888 13 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;23;4;5;6;7;9;10;12;13;14;17;24;25;26;27;28;29;30;31;32;33/rA:33nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5862,1.4072,.6162;2.7064,-.9721,-.2643;3.4991,.3907,-.2066;2.4255,2.3431,.0632;3.0086,1.6441,1.6048;3.7028,.7835,-1.2158;4.4703,.2287,.2861;1.9272,-.8648,1.051;1.1661,-1.6447,1.1853;2.5609,-.823,1.9498;1.4849,-.8846,-1.2399;.882,-1.8085,-1.2043;1.7477,-.702,-2.2931;3.366,-1.843,-.4151;1.3777,.496,.6284;.897,.3694,-.6279;.71,1.2478,-1.2529;-1.6824,-.0157,-.5959;-1.7581,1.4359,-.0818;-3.2704,1.2484,.1888;-3.2247,-.1554,-.4586;-3.0332,-1.3436,.4993;-1.5071,-1.089,.5062;-1.195,-.2122,-1.5595;-1.1223,1.6624,.7849;-1.5509,2.1803,-.8653;-3.9194,1.966,-.3324;-3.5531,1.2472,1.253;-3.8764,-.306,-1.3307;-3.5527,-1.2835,1.4682;-3.295,-2.3022,.0277;-.8983,-1.9585,.2221;-1.106,-.6851,1.4469; 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 -0.0286412773 14 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;23;4;5;6;7;9;10;12;13;14;17;24;25;26;27;28;29;30;31;32;33/rA:33nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5978,1.4069,.6208;2.715,-.9728,-.2635;3.5098,.3898,-.2026;2.4439,2.346,.0708;3.016,1.6396,1.6126;3.7141,.7856,-1.2104;4.4809,.2253,.2901;1.9322,-.8634,1.0493;1.1677,-1.6405,1.181;2.5628,-.8221,1.9501;1.4944,-.8854,-1.2409;.888,-1.808,-1.2014;1.756,-.7083,-2.296;3.3761,-1.8437,-.4118;1.388,.4987,.6247;.9056,.3717,-.634;.7199,1.2496,-1.259;-1.6935,-.0164,-.599;-1.7687,1.434,-.084;-3.2807,1.248,.1916;-3.237,-.1563,-.456;-3.0428,-1.3436,.5034;-1.5165,-1.0883,.5032;-1.2088,-.2123,-1.5611;-1.1272,1.6553,.7811;-1.5627,2.1804,-.866;-3.9323,1.965,-.3279;-3.5623,1.247,1.2564;-3.8889,-.3074,-1.3269;-3.5612,-1.2814,1.4734;-3.3071,-2.3034,.0352;-.9074,-1.957,.2163;-1.1102,-.6815,1.4409; 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 -0.0285519684 15 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;23;4;5;6;7;9;10;12;13;14;17;24;25;26;27;28;29;30;31;32;33/rA:33nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.609,1.4064,.6244;2.7235,-.9729,-.2622;3.5205,.3885,-.199;2.4602,2.3475,.0768;3.0241,1.6322,1.6186;3.7265,.7845,-1.2063;4.4906,.2222,.2947;1.937,-.862,1.0479;1.1701,-1.6372,1.1771;2.5642,-.8216,1.9512;1.5041,-.8853,-1.2417;.899,-1.808,-1.2028;1.7689,-.7092,-2.2958;3.3821,-1.8455,-.4082;1.3971,.5007,.6184;.9159,.3741,-.6366;.727,1.2495,-1.2646;-1.7077,-.0174,-.6018;-1.7787,1.4329,-.0856;-3.29,1.2472,.1938;-3.2495,-.1572,-.4541;-3.0513,-1.3429,.5064;-1.5248,-1.0884,.5007;-1.218,-.2118,-1.5644;-1.1371,1.6568,.7773;-1.5754,2.1786,-.8688;-3.941,1.9652,-.3246;-3.5684,1.2471,1.2593;-3.9172,-.3095,-1.3158;-3.5644,-1.2799,1.4788;-3.3169,-2.3029,.0399;-.9183,-1.9585,.2131;-1.116,-.6829,1.4373; 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 -0.0284605394 16 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;23;4;5;6;7;9;10;12;13;14;17;24;25;26;27;28;29;30;31;32;33/rA:33nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6204,1.4059,.6277;2.7319,-.9734,-.2611;3.5315,.387,-.195;2.4773,2.3493,.0825;3.0322,1.6278,1.6245;3.7401,.7842,-1.2013;4.5004,.2183,.3005;1.9419,-.8606,1.0467;1.1722,-1.6335,1.1731;2.5663,-.8212,1.9519;1.5144,-.8849,-1.2432;.9076,-1.8071,-1.2041;1.7814,-.7108,-2.2972;3.3903,-1.8469,-.4045;1.4068,.5034,.6165;.9234,.3758,-.6429;.7374,1.2515,-1.2708;-1.7182,-.0181,-.6054;-1.7895,1.4315,-.0883;-3.3004,1.2469,.1967;-3.2632,-.158,-.4498;-3.0608,-1.3429,.5105;-1.5339,-1.0884,.4974;-1.2344,-.2127,-1.5684;-1.1426,1.6524,.7728;-1.5882,2.1783,-.8712;-3.9533,1.9646,-.32;-3.5758,1.247,1.2629;-3.9167,-.3103,-1.3172;-3.5702,-1.2773,1.4848;-3.3293,-2.3037,.0472;-.9278,-1.9582,.2072;-1.1202,-.6815,1.4319; 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 -0.0283672229 17 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;23;4;5;6;7;9;10;12;13;14;17;24;25;26;27;28;29;30;31;32;33/rA:33nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6314,1.4055,.6303;2.7401,-.9737,-.2599;3.5423,.3852,-.1911;2.4951,2.3509,.087;3.0399,1.6223,1.6293;3.755,.7831,-1.1963;4.5094,.2137,.307;1.9465,-.8591,1.0451;1.1744,-1.63,1.169;2.5677,-.8205,1.9526;1.5242,-.8844,-1.2444;.9177,-1.8067,-1.2062;1.7933,-.7111,-2.2983;3.3977,-1.8481,-.4012;1.4156,.5055,.6103;.9334,.3784,-.6445;.7453,1.2522,-1.2751;-1.7328,-.019,-.6069;-1.7998,1.4307,-.0901;-3.31,1.246,.199;-3.2724,-.1589,-.4496;-3.0695,-1.3421,.514;-1.5423,-1.089,.4949;-1.2428,-.2119,-1.5701;-1.1506,1.6524,.7683;-1.6021,2.1773,-.874;-3.9648,1.9638,-.3153;-3.5835,1.2458,1.2659;-3.9511,-.3129,-1.3041;-3.5756,-1.2733,1.49;-3.3416,-2.3039,.0549;-.9389,-1.9595,.2016;-1.1248,-.6831,1.4278; 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 -0.0282723710 18 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;23;4;5;6;7;9;10;12;13;14;17;24;25;26;27;28;29;30;31;32;33/rA:33nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6424,1.405,.6327;2.7484,-.9741,-.2585;3.5533,.3832,-.187;2.5091,2.351,.0899;3.0476,1.6196,1.6334;3.7688,.7809,-1.1916;4.5185,.2097,.3138;1.9514,-.8579,1.0441;1.1768,-1.6268,1.1656;2.5696,-.8204,1.9537;1.5347,-.8832,-1.246;.9279,-1.8053,-1.2104;1.8064,-.7089,-2.2987;3.4038,-1.8502,-.3981;1.4249,.5079,.6085;.9417,.3801,-.6497;.7543,1.2543,-1.28;-1.7424,-.0197,-.6106;-1.8103,1.4296,-.0929;-3.3199,1.2455,.2014;-3.2885,-.1598,-.4445;-3.0784,-1.3417,.5177;-1.5509,-1.0894,.4915;-1.2578,-.2125,-1.5747;-1.1582,1.6524,.7633;-1.6146,2.1758,-.8777;-3.9748,1.9638,-.3117;-3.5892,1.246,1.2692;-3.9549,-.3139,-1.3026;-3.5795,-1.2714,1.496;-3.3521,-2.304,.0607;-.9493,-1.9606,.1958;-1.1284,-.6845,1.4228; 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 -0.0281736138 19 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;23;4;5;6;7;9;10;12;13;14;17;24;25;26;27;28;29;30;31;32;33/rA:33nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6536,1.4045,.6346;2.7567,-.9745,-.2573;3.5647,.3809,-.1828;2.5257,2.3518,.0925;3.0557,1.6165,1.6372;3.7844,.7789,-1.1864;4.5281,.2047,.3209;1.9562,-.8565,1.0429;1.179,-1.6233,1.1618;2.5716,-.8204,1.9544;1.5451,-.8818,-1.2475;.937,-1.8035,-1.2128;1.8199,-.7087,-2.3;3.4109,-1.852,-.3947;1.434,.5101,.6041;.9503,.3827,-.6521;.7638,1.2556,-1.2841;-1.7575,-.0209,-.6126;-1.8215,1.4288,-.0952;-3.3303,1.2451,.2042;-3.2963,-.1603,-.4434;-3.0876,-1.3413,.5219;-1.5599,-1.0903,.4886;-1.2729,-.2135,-1.5779;-1.1656,1.6503,.7588;-1.6286,2.175,-.8806;-3.9874,1.963,-.3068;-3.5968,1.2456,1.2728;-3.9746,-.3158,-1.2957;-3.5848,-1.268,1.502;-3.3649,-2.3043,.0684;-.96,-1.9616,.1897;-1.1325,-.6852,1.4176; 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 -0.0280750437 20 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;23;4;5;6;7;9;10;12;13;14;17;24;25;26;27;28;29;30;31;32;33/rA:33nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6645,1.4043,.6364;2.7649,-.9752,-.256;3.5755,.3785,-.1787;2.54,2.3518,.0941;3.0636,1.615,1.6403;3.7992,.7763,-1.1814;4.5364,.2001,.3286;1.9611,-.8554,1.0417;1.181,-1.6198,1.1585;2.5735,-.8202,1.9552;1.5555,-.8806,-1.2491;.9468,-1.8019,-1.2176;1.8317,-.7055,-2.3006;3.4175,-1.8539,-.3919;1.4434,.5124,.6015;.9604,.3849,-.6557;.771,1.258,-1.2877;-1.7672,-.0212,-.6152;-1.8318,1.4279,-.0979;-3.34,1.2443,.2061;-3.3133,-.1616,-.4392;-3.0963,-1.3409,.5254;-1.5681,-1.0909,.4851;-1.2853,-.2128,-1.5815;-1.1737,1.6511,.7537;-1.6412,2.1739,-.8841;-3.9979,1.9627,-.3032;-3.6031,1.2454,1.2756;-3.9907,-.3178,-1.2899;-3.589,-1.2655,1.5076;-3.3757,-2.3047,.075;-.9699,-1.9625,.1832;-1.1357,-.6871,1.4125; 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 -0.0279718427 21 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;23;4;5;6;7;9;10;12;13;14;17;24;25;26;27;28;29;30;31;32;33/rA:33nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.676,1.4036,.6377;2.773,-.9754,-.2546;3.5873,.3759,-.1744;2.5564,2.352,.0958;3.0722,1.612,1.6434;3.8161,.7733,-1.1761;4.546,.1947,.3363;1.966,-.8541,1.0408;1.1834,-1.6164,1.1547;2.5759,-.8208,1.9561;1.5661,-.8784,-1.2507;.9573,-1.7997,-1.2207;1.8467,-.7043,-2.3015;3.4235,-1.8562,-.3886;1.4525,.5146,.5986;.9674,.3871,-.659;.7815,1.2592,-1.2915;-1.7826,-.0226,-.6184;-1.8435,1.4271,-.1004;-3.3507,1.2441,.2091;-3.3205,-.162,-.4371;-3.1052,-1.3405,.5297;-1.577,-1.0918,.4819;-1.2979,-.2132,-1.5851;-1.1821,1.6502,.7488;-1.6561,2.1725,-.8878;-4.0103,1.9619,-.2989;-3.6106,1.2456,1.2792;-4.0046,-.3194,-1.2837;-3.5932,-1.2625,1.514;-3.3882,-2.3047,.0824;-.9815,-1.9642,.1769;-1.1395,-.6881,1.4069; 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 -0.0278721413 22 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;23;4;5;6;7;9;10;12;13;14;17;24;25;26;27;28;29;30;31;32;33/rA:33nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6866,1.4037,.6392;2.7809,-.9763,-.2536;3.5979,.3732,-.1702;2.5716,2.3522,.0966;3.08,1.611,1.6461;3.8323,.7705,-1.1706;4.5535,.1891,.3451;1.9707,-.8529,1.0393;1.1853,-1.6128,1.1513;2.5775,-.8202,1.9566;1.5761,-.8774,-1.2522;.9664,-1.7983,-1.2261;1.858,-.7003,-2.3019;3.4306,-1.8579,-.3859;1.4617,.5169,.5946;.9784,.3897,-.6607;.788,1.2619,-1.2947;-1.7911,-.0225,-.6198;-1.854,1.4264,-.103;-3.3605,1.243,.2108;-3.3377,-.1636,-.4338;-3.1137,-1.3399,.5332;-1.5852,-1.0924,.4784;-1.3116,-.2125,-1.5871;-1.1897,1.6504,.744;-1.6694,2.1719,-.891;-4.0219,1.961,-.2947;-3.6176,1.2444,1.2818;-4.0215,-.3219,-1.2788;-3.5976,-1.2585,1.5196;-3.3998,-2.3055,.0906;-.9917,-1.965,.1694;-1.1421,-.6904,1.4017; 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 -0.0277629515 23 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;23;4;5;6;7;9;10;12;13;14;17;24;25;26;27;28;29;30;31;32;33/rA:33nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6978,1.4026,.6401;2.7885,-.9764,-.2521;3.6094,.3703,-.1659;2.5863,2.3513,.0974;3.0894,1.6089,1.6478;3.8499,.7663,-1.1653;4.5622,.1832,.3537;1.9757,-.8517,1.0391;1.1883,-1.6098,1.1484;2.5808,-.8214,1.9576;1.5868,-.8746,-1.2542;.9777,-1.7958,-1.2311;1.8748,-.6978,-2.3026;3.4352,-1.8604,-.3826;1.4707,.5191,.5946;.9839,.3915,-.666;.8011,1.2634,-1.2989;-1.8072,-.0239,-.6238;-1.8653,1.426,-.1054;-3.3707,1.2428,.2135;-3.3443,-.164,-.4313;-3.1218,-1.3394,.5378;-1.5933,-1.0935,.475;-1.3255,-.2126,-1.5932;-1.199,1.6517,.739;-1.6842,2.1704,-.8953;-4.0335,1.9602,-.2909;-3.6244,1.2447,1.2852;-4.0392,-.3242,-1.2696;-3.6,-1.2551,1.5264;-3.4114,-2.3052,.0985;-1.0033,-1.9671,.1625;-1.145,-.6925,1.396; 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 -0.0276696038 24 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;23;4;5;6;7;9;10;12;13;14;17;24;25;26;27;28;29;30;31;32;33/rA:33nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7077,1.4028,.6412;2.7961,-.9775,-.2511;3.6197,.3674,-.1614;2.6025,2.352,.0975;3.0959,1.6075,1.6508;3.8671,.7633,-1.1593;4.5692,.1769,.3632;1.9798,-.8505,1.0373;1.1906,-1.6068,1.1452;2.5819,-.8201,1.9579;1.5961,-.8735,-1.2554;.9859,-1.7943,-1.2362;1.8855,-.6935,-2.3027;3.4421,-1.8623,-.3801;1.4787,.5211,.5875;.9959,.3947,-.6646;.8075,1.2662,-1.3008;-1.815,-.0239,-.6249;-1.8761,1.4249,-.1083;-3.3808,1.2418,.2156;-3.36,-.1653,-.4278;-3.1299,-1.3387,.5417;-1.6012,-1.0942,.4709;-1.339,-.2117,-1.5943;-1.206,1.6505,.734;-1.6985,2.1697,-.8986;-4.0462,1.9588,-.2865;-3.632,1.2442,1.2881;-4.0472,-.3261,-1.2682;-3.6036,-1.2505,1.5325;-3.4239,-2.3059,.1077;-1.0142,-1.9683,.1536;-1.1466,-.6945,1.3896; 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 -0.0275595890 25 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;23;4;5;6;7;9;10;12;13;14;17;24;25;26;27;28;29;30;31;32;33/rA:33nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7183,1.402,.642;2.8027,-.9776,-.25;3.6302,.3641,-.157;2.6172,2.3508,.0976;3.1054,1.6073,1.6516;3.887,.7588,-1.1529;4.5753,.1696,.3746;1.9846,-.8494,1.0372;1.1925,-1.6033,1.1421;2.5851,-.821,1.9587;1.6061,-.8708,-1.2579;.9966,-1.792,-1.2429;1.9007,-.6896,-2.3038;3.4469,-1.8641,-.3772;1.4879,.5237,.5914;1.0002,.396,-.673;.8196,1.2689,-1.3055;-1.8293,-.0245,-.6278;-1.8864,1.4252,-.1104;-3.3901,1.2408,.2174;-3.3678,-.1666,-.4264;-3.1371,-1.3376,.5466;-1.6081,-1.0957,.4675;-1.3492,-.2103,-1.5991;-1.2153,1.6539,.7291;-1.7133,2.1685,-.903;-4.0579,1.9573,-.2822;-3.6389,1.2421,1.2904;-4.0725,-.3303,-1.2573;-3.6054,-1.2429,1.5394;-3.4362,-2.3063,.1197;-1.0265,-1.9706,.1427;-1.1462,-.7002,1.384; 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 -0.0290026840 1 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;23;4;5;6;7;9;10;12;13;14;17;24;25;26;27;28;29;30;31;32;33/rA:33nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5352,1.3824,.572;2.6596,-.9555,-.2636;3.4576,.3842,-.2344;2.3496,2.3157,.0215;2.9775,1.6377,1.5475;3.6713,.7548,-1.2491;4.4244,.2385,.271;1.8962,-.8617,1.0695;1.1598,-1.6641,1.2064;2.5485,-.8193,1.955;1.4587,-.8525,-1.2417;.8973,-1.804,-1.2652;1.7533,-.6232,-2.2777;3.2997,-1.8379,-.419;1.3126,.4936,.6789;.6791,.3178,-.6066;.6508,1.225,-1.2238;-1.3244,.0187,-.5439;-1.7181,1.4334,-.0844;-3.2216,1.2365,.1642;-3.2818,-.1504,-.4389;-2.9828,-1.3244,.4633;-1.4634,-1.0969,.5052;-1.2503,-.2384,-1.6055;-1.1221,1.7293,.7963;-1.5215,2.1627,-.8842;-3.8575,1.9662,-.3562;-3.502,1.249,1.2312;-3.8529,-.3043,-1.3605;-3.4941,-1.2868,1.4412;-3.2445,-2.2787,-.016;-.8782,-1.989,.2395;-1.0913,-.7325,1.4764; 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 -0.0289908271 2 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;23;4;5;6;7;9;10;12;13;14;17;24;25;26;27;28;29;30;31;32;33/rA:33nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5355,1.3814,.5714;2.6593,-.955,-.2637;3.4577,.3841,-.2348;2.3487,2.3149,.0217;2.9775,1.6364,1.5471;3.6715,.7543,-1.2494;4.4245,.2387,.2707;1.896,-.8615,1.0703;1.1595,-1.6641,1.2061;2.549,-.82,1.9552;1.4596,-.8515,-1.2421;.8979,-1.8025,-1.2639;1.7562,-.6248,-2.278;3.2983,-1.8379,-.4181;1.3136,.4944,.6823;.6642,.3152,-.6091;.6589,1.2248,-1.2253;-1.2926,.0225,-.5407;-1.7181,1.4314,-.0855;-3.2218,1.2346,.1627;-3.2983,-.1513,-.4352;-2.9829,-1.323,.461;-1.4632,-1.0955,.5035;-1.2817,-.2416,-1.6057;-1.1263,1.7291,.797;-1.5217,2.1621,-.8841;-3.8565,1.966,-.3568;-3.4993,1.2481,1.2305;-3.8547,-.3049,-1.3643;-3.4907,-1.2848,1.4408;-3.2445,-2.2782,-.0162;-.8797,-1.9892,.2392;-1.0939,-.7331,1.4764; 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 -0.0289789337 3 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;23;4;5;6;7;9;10;12;13;14;17;24;25;26;27;28;29;30;31;32;33/rA:33nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5357,1.3803,.5707;2.6588,-.9544,-.2637;3.4579,.384,-.2351;2.3479,2.3143,.022;2.9773,1.635,1.5467;3.6717,.7539,-1.2498;4.4246,.2389,.2704;1.8958,-.8613,1.071;1.1592,-1.6641,1.2059;2.5494,-.8207,1.9555;1.4603,-.8505,-1.2425;.8987,-1.8012,-1.2627;1.7586,-.6259,-2.2782;3.2968,-1.8379,-.4175;1.3144,.4949,.6854;.6492,.3126,-.6113;.6655,1.2239,-1.2263;-1.2609,.0265,-.5375;-1.7177,1.4293,-.0867;-3.2218,1.2325,.1611;-3.3152,-.1523,-.4315;-2.983,-1.3214,.4585;-1.4626,-1.094,.5017;-1.3105,-.2432,-1.6012;-1.1308,1.7297,.7978;-1.5218,2.1617,-.8839;-3.8549,1.966,-.3573;-3.4962,1.2474,1.2297;-3.8571,-.3055,-1.368;-3.4864,-1.283,1.4405;-3.2443,-2.2778,-.0163;-.8814,-1.9898,.2392;-1.0966,-.7343,1.4768; 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 -0.0289671794 4 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;23;4;5;6;7;9;10;12;13;14;17;24;25;26;27;28;29;30;31;32;33/rA:33nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5358,1.3793,.5698;2.6583,-.9536,-.2638;3.4581,.3839,-.2355;2.3471,2.3136,.0222;2.9769,1.6336,1.5461;3.6719,.7534,-1.2502;4.4248,.2391,.2701;1.8955,-.8612,1.0718;1.1589,-1.6639,1.2058;2.5499,-.8214,1.9557;1.4608,-.8495,-1.2428;.8999,-1.8001,-1.2618;1.7607,-.6266,-2.2783;3.295,-1.8379,-.4171;1.3149,.4953,.6882;.6342,.31,-.6131;.67,1.2225,-1.2269;-1.2293,.0304,-.5343;-1.7168,1.427,-.0878;-3.2217,1.23,.1593;-3.3326,-.1533,-.4278;-2.9829,-1.3195,.4557;-1.4616,-1.0922,.4999;-1.3356,-.2435,-1.5938;-1.1356,1.7315,.7988;-1.5219,2.1614,-.8836;-3.8528,1.9662,-.3578;-3.4929,1.247,1.2288;-3.86,-.3062,-1.3718;-3.4815,-1.2815,1.4404;-3.2438,-2.2774,-.0164;-.8831,-1.9906,.2397;-1.0993,-.7363,1.4778; 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 -0.0289564055 5 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;23;4;5;6;7;9;10;12;13;14;17;24;25;26;27;28;29;30;31;32;33/rA:33nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5359,1.3782,.5688;2.6576,-.9527,-.2637;3.4583,.3837,-.2359;2.3465,2.313,.0223;2.9763,1.6321,1.5455;3.6722,.753,-1.2507;4.425,.2392,.2697;1.8953,-.861,1.0726;1.1585,-1.6638,1.2059;2.5504,-.8221,1.956;1.4609,-.8485,-1.2431;.9014,-1.7994,-1.2613;1.7623,-.6267,-2.2783;3.293,-1.8379,-.417;1.3151,.4956,.6908;.6193,.3073,-.6146;.6726,1.2205,-1.2273;-1.198,.0344,-.5311;-1.7154,1.4245,-.0888;-3.2214,1.2273,.1572;-3.3505,-.1545,-.424;-2.9827,-1.3173,.4526;-1.4602,-1.0901,.4981;-1.3562,-.2427,-1.5841;-1.1408,1.7345,.8001;-1.5219,2.1611,-.8833;-3.8502,1.9667,-.3583;-3.4892,1.2467,1.2278;-3.8633,-.3069,-1.3755;-3.4759,-1.2803,1.4403;-3.243,-2.2768,-.0166;-.885,-1.9917,.2406;-1.1019,-.7392,1.4793; 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 -0.0289476076 6 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;23;4;5;6;7;9;10;12;13;14;17;24;25;26;27;28;29;30;31;32;33/rA:33nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5359,1.377,.5676;2.6568,-.9517,-.2636;3.4585,.3835,-.2364;2.3459,2.3124,.0223;2.9756,1.6304,1.5448;3.6725,.7525,-1.2512;4.4252,.2393,.2693;1.895,-.8608,1.0735;1.1582,-1.6637,1.206;2.551,-.8228,1.9563;1.4607,-.8474,-1.2433;.9032,-1.7992,-1.2611;1.7635,-.6261,-2.2782;3.2907,-1.8378,-.4172;1.3147,.4957,.6931;.6044,.3046,-.6155;.6733,1.2182,-1.2273;-1.1669,.0384,-.5276;-1.7135,1.4219,-.0898;-3.2208,1.2243,.155;-3.369,-.1556,-.4201;-2.9822,-1.3149,.4493;-1.4582,-1.0879,.4962;-1.3718,-.2408,-1.5729;-1.1464,1.7386,.8015;-1.522,2.1606,-.8831;-3.8468,1.9673,-.3588;-3.4853,1.2464,1.2265;-3.8668,-.3076,-1.3792;-3.4695,-1.2793,1.4402;-3.2418,-2.2761,-.0169;-.887,-1.9931,.2419;-1.1047,-.7427,1.4812; 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 -0.0289417688 7 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;23;4;5;6;7;9;10;12;13;14;17;24;25;26;27;28;29;30;31;32;33/rA:33nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5357,1.3757,.5663;2.6558,-.9505,-.2635;3.4587,.3833,-.2369;2.3453,2.3117,.0221;2.9747,1.6287,1.5438;3.6728,.7519,-1.2518;4.4255,.2393,.2688;1.8947,-.8605,1.0743;1.158,-1.6636,1.2063;2.5514,-.8235,1.9566;1.4601,-.8463,-1.2434;.9054,-1.7995,-1.2615;1.7641,-.6247,-2.2779;3.2881,-1.8376,-.4176;1.3139,.4957,.6953;.59,.3019,-.616;.6722,1.2155,-1.227;-1.1363,.0423,-.524;-1.7111,1.4192,-.0908;-3.22,1.221,.1524;-3.3881,-.1568,-.416;-2.9815,-1.3122,.4455;-1.4557,-1.0854,.4943;-1.3823,-.2381,-1.5607;-1.1525,1.7438,.8032;-1.5219,2.16,-.8829;-3.8428,1.9682,-.3594;-3.481,1.2462,1.2249;-3.8707,-.3084,-1.3829;-3.4623,-1.2785,1.4399;-3.2401,-2.2753,-.0173;-.889,-1.9947,.2434;-1.1074,-.747,1.4837; 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 -0.0289398608 8 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;23;4;5;6;7;9;10;12;13;14;17;24;25;26;27;28;29;30;31;32;33/rA:33nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5353,1.3744,.5647;2.6546,-.9492,-.2633;3.459,.3831,-.2376;2.3447,2.311,.0217;2.9736,1.6269,1.5427;3.6731,.7512,-1.2526;4.4257,.2393,.2683;1.8943,-.8602,1.0752;1.1578,-1.6637,1.2068;2.5518,-.8239,1.9569;1.4591,-.8451,-1.2434;.9078,-1.8001,-1.2624;1.7642,-.6225,-2.2774;3.2851,-1.8374,-.4184;1.3125,.4956,.6972;.576,.2991,-.616;.6694,1.2125,-1.2263;-1.1065,.0462,-.5199;-1.7079,1.4162,-.0916;-3.2189,1.2174,.1495;-3.4081,-.1581,-.4118;-2.9804,-1.3092,.4414;-1.4525,-1.0827,.4924;-1.3872,-.2347,-1.5483;-1.1589,1.7499,.805;-1.5215,2.159,-.8828;-3.8378,1.9693,-.3602;-3.4763,1.2459,1.223;-3.8747,-.3092,-1.3865;-3.4543,-1.278,1.4393;-3.2378,-2.2743,-.0181;-.8911,-1.9965,.2451;-1.1101,-.7518,1.4865; 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 -0.0289426841 9 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;23;4;5;6;7;9;10;12;13;14;17;24;25;26;27;28;29;30;31;32;33/rA:33nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5346,1.3728,.5628;2.6532,-.9477,-.2632;3.4591,.3828,-.2383;2.3439,2.3101,.0209;2.9723,1.6251,1.5412;3.6735,.7504,-1.2534;4.4258,.2391,.2677;1.8938,-.8599,1.0761;1.1578,-1.6639,1.2074;2.5522,-.8242,1.9572;1.4575,-.8438,-1.2434;.9104,-1.8011,-1.2639;1.7635,-.6193,-2.2766;3.2817,-1.837,-.4194;1.3107,.4954,.699;.5633,.2964,-.6153;.6652,1.2094,-1.2253;-1.0778,.0499,-.5153;-1.704,1.4131,-.0924;-3.2173,1.2134,.1463;-3.4294,-.1594,-.4073;-2.9788,-1.3059,.4367;-1.4485,-1.0797,.4904;-1.3867,-.2309,-1.5361;-1.1656,1.7569,.8069;-1.5207,2.1575,-.8831;-3.8318,1.9707,-.3612;-3.471,1.2457,1.2207;-3.879,-.31,-1.3901;-3.4452,-1.2778,1.4385;-3.2347,-2.273,-.0193;-.8929,-1.9982,.2468;-1.1126,-.7571,1.4896; 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 -0.0289508424 10 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;23;4;5;6;7;9;10;12;13;14;17;24;25;26;27;28;29;30;31;32;33/rA:33nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5337,1.3712,.5607;2.6513,-.946,-.2631;3.4591,.3824,-.2392;2.343,2.309,.0197;2.9708,1.6233,1.5393;3.6738,.7493,-1.2545;4.4256,.2388,.2671;1.8931,-.8596,1.0771;1.1579,-1.6643,1.2082;2.5524,-.8241,1.9575;1.4553,-.8424,-1.2431;.9128,-1.8021,-1.2661;1.7619,-.6148,-2.2755;3.2778,-1.8366,-.4207;1.3084,.4952,.7008;.5525,.294,-.614;.6602,1.2065,-1.2238;-1.0509,.0534,-.5101;-1.6992,1.4096,-.0932;-3.2153,1.2091,.1425;-3.4523,-.1608,-.4023;-2.9766,-1.3022,.4314;-1.4436,-1.0764,.4884;-1.381,-.2268,-1.5245;-1.1723,1.7646,.8088;-1.5191,2.1551,-.8838;-3.8244,1.9724,-.3625;-3.4651,1.2455,1.2178;-3.8838,-.3108,-1.3936;-3.4349,-1.2781,1.4373;-3.2304,-2.2715,-.0213;-.8943,-1.9998,.2483;-1.1149,-.7627,1.4929; 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 -0.0289647022 11 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;23;4;5;6;7;9;10;12;13;14;17;24;25;26;27;28;29;30;31;32;33/rA:33nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5323,1.3694,.5582;2.649,-.9443,-.263;3.4589,.382,-.2403;2.3415,2.3076,.0178;2.9691,1.6216,1.5369;3.6741,.748,-1.2558;4.4251,.2382,.2666;1.8921,-.8591,1.0783;1.1582,-1.665,1.2094;2.5525,-.8237,1.9579;1.4524,-.8408,-1.2427;.9146,-1.8029,-1.2689;1.7594,-.6089,-2.2741;3.2732,-1.8361,-.4222;1.3059,.4949,.7027;.5447,.292,-.6118;.6552,1.2039,-1.2218;-1.0267,.0563,-.504;-1.6934,1.4057,-.0939;-3.2126,1.2045,.1381;-3.4773,-.1622,-.3969;-2.9736,-1.2982,.4254;-1.4377,-1.0728,.4863;-1.3709,-.2229,-1.514;-1.1789,1.7725,.8106;-1.5163,2.1514,-.8852;-3.8154,1.9746,-.3643;-3.4582,1.2456,1.2143;-3.8896,-.3118,-1.3967;-3.423,-1.2794,1.4355;-3.2246,-2.2696,-.0244;-.895,-2.0009,.2492;-1.1167,-.7684,1.4962; 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 -0.0289837664 12 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;23;4;5;6;7;9;10;12;13;14;17;24;25;26;27;28;29;30;31;32;33/rA:33nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5304,1.3676,.5554;2.6461,-.9426,-.2631;3.4582,.3813,-.2417;2.339,2.3057,.0151;2.9676,1.6206,1.5337;3.6743,.7462,-1.2574;4.424,.2373,.266;1.8909,-.8586,1.0796;1.1585,-1.6658,1.2111;2.5526,-.823,1.9582;1.449,-.8387,-1.2421;.915,-1.8028,-1.2722;1.7558,-.6017,-2.2723;3.2678,-1.8358,-.4238;1.3033,.4947,.7048;.5411,.2908,-.6087;.6518,1.2024,-1.2191;-1.0063,.0585,-.4971;-1.6868,1.4012,-.0947;-3.2092,1.1998,.1329;-3.5043,-.1637,-.3906;-2.9696,-1.2941,.4185;-1.431,-1.0689,.4841;-1.3583,-.2199,-1.505;-1.1847,1.7798,.812;-1.5117,2.1459,-.8875;-3.8046,1.9774,-.367;-3.4505,1.2464,1.21;-3.8975,-.3128,-1.3988;-3.4098,-1.2824,1.4329;-3.2167,-2.2674,-.0292;-.8945,-2.0012,.2492;-1.1176,-.7737,1.4993; 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 -0.0290067970 13 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;23;4;5;6;7;9;10;12;13;14;17;24;25;26;27;28;29;30;31;32;33/rA:33nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5283,1.3661,.5524;2.6426,-.9413,-.2633;3.4567,.3803,-.2435;2.3353,2.3032,.0112;2.9669,1.6211,1.5295;3.674,.744,-1.2595;4.4218,.236,.2653;1.8894,-.858,1.0813;1.1583,-1.6664,1.2135;2.5529,-.8223,1.9585;1.4453,-.8363,-1.2413;.9128,-1.801,-1.2755;1.7517,-.5939,-2.2703;3.2621,-1.8357,-.4253;1.3015,.4946,.7076;.5419,.2909,-.6047;.6515,1.2027,-1.2151;-.9904,.0598,-.4903;-1.6797,1.396,-.0958;-3.2052,1.1955,.1271;-3.5327,-.1652,-.3833;-2.9647,-1.2902,.4109;-1.4239,-1.065,.482;-1.3442,-.2183,-1.498;-1.1889,1.785,.8126;-1.5049,2.1386,-.8906;-3.7925,1.9806,-.3707;-3.4423,1.2486,1.205;-3.9088,-.314,-1.3983;-3.3961,-1.2883,1.4292;-3.2066,-2.265,-.0367;-.8923,-2.0003,.2479;-1.1173,-.7779,1.5016; 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 -0.0290304552 14 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;23;4;5;6;7;9;10;12;13;14;17;24;25;26;27;28;29;30;31;32;33/rA:33nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5263,1.3651,.5495;2.6384,-.9409,-.2636;3.4543,.3789,-.2458;2.3302,2.3004,.0062;2.968,1.624,1.5241;3.6727,.7411,-1.262;4.4187,.2341,.2642;1.8878,-.8577,1.0835;1.1574,-1.6663,1.2168;2.5537,-.8224,1.9589;1.4417,-.8332,-1.2403;.9076,-1.7969,-1.2781;1.7476,-.5867,-2.2683;3.2562,-1.8363,-.4263;1.301,.4948,.7115;.5454,.2925,-.5998;.6539,1.2052,-1.2093;-.9776,.0603,-.4847;-1.6728,1.39,-.0976;-3.2012,1.1921,.1209;-3.5609,-.1663,-.3746;-2.9592,-1.2873,.4027;-1.4168,-1.0613,.4799;-1.3297,-.2187,-1.4939;-1.191,1.7865,.8121;-1.4967,2.1307,-.894;-3.7802,1.9837,-.3762;-3.4345,1.2536,1.1994;-3.9257,-.315,-1.3936;-3.3833,-1.299,1.4241;-3.1944,-2.2624,-.048;-.8885,-1.9985,.2463;-1.1162,-.7801,1.5027; 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 -0.0290489114 15 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;23;4;5;6;7;9;10;12;13;14;17;24;25;26;27;28;29;30;31;32;33/rA:33nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5253,1.3651,.5467;2.6335,-.9418,-.2637;3.4508,.3767,-.2488;2.3242,2.2972,-.0003;2.9723,1.6298,1.5173;3.6695,.7368,-1.2657;4.4149,.2315,.2614;1.8866,-.8576,1.0865;1.1553,-1.665,1.2216;2.5558,-.8242,1.9594;1.4381,-.8293,-1.2388;.8994,-1.7902,-1.2798;1.7441,-.5799,-2.2661;3.2498,-1.8381,-.4272;1.3022,.4956,.717;.55,.296,-.5938;.6584,1.2101,-1.2012;-.9675,.0602,-.4818;-1.6669,1.3836,-.1008;-3.1977,1.1903,.1147;-3.5864,-.167,-.3636;-2.9534,-1.2865,.3937;-1.4104,-1.058,.4775;-1.3158,-.2211,-1.4929;-1.1918,1.7843,.8105;-1.488,2.1232,-.8975;-3.7685,1.986,-.3848;-3.4272,1.2636,1.1934;-3.9527,-.3159,-1.3812;-3.3715,-1.3177,1.4175;-3.1804,-2.2592,-.0661;-.8835,-1.9966,.2461;-1.1158,-.7796,1.5028; 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 -0.0290595795 16 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;23;4;5;6;7;9;10;12;13;14;17;24;25;26;27;28;29;30;31;32;33/rA:33nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5262,1.3657,.5442;2.6284,-.9438,-.2631;3.4469,.3736,-.2523;2.32,2.294,-.0075;2.9802,1.6378,1.5096;3.6639,.7312,-1.2704;4.4117,.2279,.2563;1.8861,-.8577,1.0902;1.1527,-1.6627,1.2282;2.5592,-.8269,1.9602;1.4345,-.8248,-1.2367;.8887,-1.7818,-1.2811;1.7404,-.5732,-2.2633;3.2435,-1.8407,-.4278;1.3047,.497,.7241;.5536,.3006,-.5875;.6609,1.2173,-1.191;-.9592,.0595,-.4829;-1.6634,1.3782,-.1057;-3.1956,1.1906,.1096;-3.6049,-.1669,-.3505;-2.9482,-1.289,.3846;-1.4058,-1.0556,.475;-1.2864,-.2239,-1.4967;-1.1883,1.7781,.8054;-1.4822,2.1179,-.9019;-3.761,1.9856,-.3967;-3.4238,1.2797,1.1879;-3.9941,-.3164,-1.3586;-3.365,-1.3476,1.4082;-3.1657,-2.2557,-.0931;-.8766,-1.9941,.249;-1.1159,-.7732,1.5005; 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 -0.0290085035 17 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;23;4;5;6;7;9;10;12;13;14;17;24;25;26;27;28;29;30;31;32;33/rA:33nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5278,1.3662,.5428;2.6255,-.9446,-.2616;3.4457,.3715,-.2544;2.3163,2.2907,-.0125;2.9873,1.6404,1.504;3.6594,.7243,-1.2752;4.4123,.2257,.2502;1.8868,-.8575,1.0934;1.1505,-1.6596,1.2342;2.564,-.8316,1.9611;1.4326,-.8216,-1.2344;.8844,-1.7755,-1.2806;1.7435,-.5671,-2.2592;3.2338,-1.8453,-.4275;1.3064,.4977,.728;.5588,.3044,-.5828;.6749,1.2202,-1.1853;-.96,.0595,-.4821;-1.6611,1.3753,-.1103;-3.1931,1.1916,.1052;-3.6157,-.1668,-.3411;-2.9425,-1.2922,.3759;-1.4022,-1.0543,.4724;-1.359,-.2324,-1.4989;-1.2001,1.7823,.807;-1.4759,2.1139,-.9061;-3.7493,1.9877,-.41;-3.4103,1.2969,1.1839;-4.0459,-.3179,-1.3345;-3.3433,-1.3782,1.4046;-3.1502,-2.251,-.1224;-.8731,-1.9958,.2568;-1.1274,-.7732,1.5035; 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 -0.0290095438 18 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;23;4;5;6;7;9;10;12;13;14;17;24;25;26;27;28;29;30;31;32;33/rA:33nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5296,1.3658,.5418;2.624,-.9463,-.2605;3.4447,.3693,-.2562;2.3187,2.2901,-.0145;2.9926,1.644,1.5011;3.6555,.7213,-1.2775;4.4127,.2242,.2463;1.887,-.8573,1.0958;1.1505,-1.6586,1.2386;2.5655,-.8306,1.9618;1.4329,-.8196,-1.2333;.8797,-1.7721,-1.2816;1.7434,-.5659,-2.2579;3.2335,-1.8468,-.4259;1.3081,.4988,.7314;.5563,.3052,-.5829;.6723,1.2252,-1.1815;-.9586,.0596,-.4846;-1.6618,1.3754,-.1121;-3.1932,1.1936,.1032;-3.6196,-.1664,-.3329;-2.9401,-1.2967,.3699;-1.4025,-1.0529,.4732;-1.2813,-.2258,-1.4973;-1.1911,1.7779,.8004;-1.476,2.1125,-.9095;-3.7521,1.9836,-.4182;-3.4155,1.3101,1.1802;-4.1053,-.3193,-1.2988;-3.3507,-1.4091,1.3921;-3.1406,-2.2477,-.1481;-.8662,-1.9905,.2607;-1.1273,-.7626,1.5009; 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 -0.0289797342 19 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;23;4;5;6;7;9;10;12;13;14;17;24;25;26;27;28;29;30;31;32;33/rA:33nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5326,1.3658,.5408;2.6208,-.9482,-.2595;3.4434,.366,-.2584;2.3222,2.2894,-.0167;2.9978,1.6458,1.4984;3.6532,.7182,-1.2798;4.4118,.2199,.2431;1.8874,-.8564,1.0986;1.1507,-1.6571,1.2439;2.5674,-.8284,1.9633;1.4278,-.8179,-1.2306;.873,-1.7693,-1.2813;1.7358,-.5623,-2.2557;3.231,-1.8479,-.4265;1.3098,.5009,.7359;.5571,.3086,-.577;.6592,1.226,-1.1747;-.9495,.0602,-.4882;-1.6609,1.3745,-.118;-3.1926,1.1953,.1013;-3.6247,-.1663,-.321;-2.9358,-1.3037,.3592;-1.4011,-1.0493,.4723;-1.2846,-.2319,-1.5056;-1.1826,1.7758,.7901;-1.4797,2.1131,-.9153;-3.7547,1.9786,-.4263;-3.4193,1.3222,1.1766;-4.1757,-.3207,-1.256;-3.3561,-1.4422,1.3741;-3.1283,-2.2455,-.1776;-.8588,-1.9856,.2687;-1.1301,-.7495,1.4979; 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 -0.0289251876 20 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;23;4;5;6;7;9;10;12;13;14;17;24;25;26;27;28;29;30;31;32;33/rA:33nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5357,1.3646,.5405;2.6199,-.9488,-.258;3.4442,.3639,-.2595;2.326,2.2894,-.015;3.0021,1.6399,1.4984;3.6531,.7141,-1.282;4.4136,.2176,.24;1.8878,-.8554,1.1012;1.1503,-1.6551,1.2476;2.5698,-.8288,1.9647;1.4293,-.8164,-1.229;.8735,-1.7666,-1.2771;1.7403,-.5642,-2.2539;3.2263,-1.851,-.4245;1.3118,.5021,.7367;.5619,.3117,-.5777;.6872,1.2328,-1.1786;-.9575,.0601,-.4858;-1.6615,1.3749,-.122;-3.1912,1.1966,.0983;-3.6319,-.1669,-.3134;-2.9306,-1.3083,.3491;-1.4011,-1.0479,.472;-1.2835,-.2286,-1.4981;-1.1925,1.7879,.7901;-1.4805,2.1096,-.9226;-3.7542,1.9791,-.4301;-3.4089,1.3324,1.1754;-4.2609,-.3238,-1.2026;-3.3417,-1.47,1.3662;-3.1185,-2.2416,-.2029;-.8556,-1.9848,.2788;-1.1452,-.7475,1.5039; 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 -0.0289062796 21 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;23;4;5;6;7;9;10;12;13;14;17;24;25;26;27;28;29;30;31;32;33/rA:33nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5383,1.3642,.5409;2.6191,-.9501,-.2566;3.4446,.362,-.2602;2.3314,2.2904,-.0136;3.0062,1.6388,1.499;3.6515,.712,-1.283;4.4149,.2155,.2378;1.888,-.8543,1.1025;1.1499,-1.6532,1.2505;2.5697,-.8264,1.9658;1.4276,-.8169,-1.2272;.8703,-1.7668,-1.2761;1.7387,-.5652,-2.2524;3.2261,-1.8523,-.4223;1.3128,.5036,.7379;.5575,.3111,-.5747;.6636,1.227,-1.174;-.9462,.0635,-.4893;-1.6627,1.3768,-.1262;-3.192,1.1967,.0972;-3.6339,-.167,-.3039;-2.9283,-1.3131,.3396;-1.4014,-1.0447,.4723;-1.2818,-.2317,-1.5064;-1.1851,1.7855,.7783;-1.4834,2.1097,-.9291;-3.7582,1.9754,-.4336;-3.412,1.3395,1.1735;-4.3285,-.3248,-1.1396;-3.3491,-1.5004,1.3489;-3.1052,-2.2385,-.232;-.8496,-1.9785,.2853;-1.1483,-.7354,1.4995; 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 -0.0288664127 22 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;23;4;5;6;7;9;10;12;13;14;17;24;25;26;27;28;29;30;31;32;33/rA:33nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5421,1.3634,.5411;2.6189,-.9511,-.2552;3.4461,.3598,-.2606;2.3369,2.2901,-.0131;3.0101,1.6361,1.4993;3.6519,.7092,-1.2839;4.417,.2124,.2358;1.8881,-.8532,1.1045;1.1494,-1.6513,1.2532;2.5704,-.8253,1.9675;1.4274,-.8166,-1.2257;.8688,-1.7657,-1.2733;1.7372,-.566,-2.2514;3.2243,-1.8541,-.4209;1.3147,.5053,.739;.5646,.3151,-.5751;.6752,1.2331,-1.1762;-.9545,.0621,-.4884;-1.6632,1.3767,-.1311;-3.1908,1.1986,.0965;-3.6405,-.1675,-.2966;-2.9236,-1.3192,.3295;-1.402,-1.0413,.4725;-1.278,-.2326,-1.5025;-1.1869,1.7954,.7733;-1.4888,2.1076,-.937;-3.7588,1.9738,-.4372;-3.41,1.349,1.1726;-4.4016,-.3258,-1.075;-3.3485,-1.5313,1.3324;-3.0923,-2.2343,-.2604;-.8444,-1.974,.2949;-1.1593,-.7272,1.5027; 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 -0.0288551023 23 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;23;4;5;6;7;9;10;12;13;14;17;24;25;26;27;28;29;30;31;32;33/rA:33nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5446,1.3626,.5406;2.6177,-.952,-.2538;3.4468,.3575,-.2612;2.3407,2.2897,-.0137;3.0143,1.635,1.4983;3.6516,.7054,-1.2852;4.4181,.2094,.2341;1.8879,-.852,1.1063;1.1482,-1.6488,1.2568;2.5709,-.8243,1.9688;1.4261,-.8164,-1.2235;.8655,-1.7642,-1.2699;1.7371,-.5676,-2.2494;3.2214,-1.8566,-.4186;1.316,.5066,.7391;.5564,.3145,-.5728;.6854,1.2344,-1.1741;-.9448,.0652,-.4903;-1.6647,1.3786,-.1359;-3.1916,1.1983,.0955;-3.6422,-.1673,-.286;-2.9202,-1.3242,.3172;-1.4023,-1.0385,.474;-1.2766,-.2346,-1.5051;-1.1875,1.7986,.7648;-1.4904,2.1052,-.9455;-3.7611,1.9701,-.4417;-3.4062,1.3601,1.172;-4.4523,-.3242,-1.0065;-3.3459,-1.5699,1.3151;-3.0765,-2.2271,-.2979;-.8371,-1.9687,.308;-1.1727,-.7167,1.5048; 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 -0.0288283221 24 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;23;4;5;6;7;9;10;12;13;14;17;24;25;26;27;28;29;30;31;32;33/rA:33nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5469,1.3624,.5406;2.6175,-.9531,-.2525;3.4477,.3558,-.2613;2.3439,2.2892,-.0144;3.0171,1.6343,1.4979;3.6517,.7024,-1.2859;4.4195,.2071,.2329;1.8882,-.8512,1.1073;1.1475,-1.6469,1.2593;2.5715,-.8233,1.9696;1.4265,-.8168,-1.2226;.865,-1.7644,-1.2691;1.7371,-.5678,-2.2486;3.2193,-1.8587,-.4172;1.3168,.5079,.7409;.5703,.3169,-.5731;.6579,1.2281,-1.1729;-.9545,.0651,-.49;-1.6659,1.3786,-.1398;-3.1901,1.2003,.0956;-3.6483,-.1682,-.2807;-2.9152,-1.3288,.3088;-1.4037,-1.0352,.4743;-1.2723,-.2347,-1.5051;-1.1876,1.8054,.7589;-1.4953,2.103,-.9523;-3.7608,1.969,-.4453;-3.4051,1.3692,1.1705;-4.5173,-.3254,-.9387;-3.3442,-1.5966,1.2954;-3.0631,-2.2189,-.3245;-.8345,-1.9644,.3176;-1.1818,-.7078,1.5044; 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 -0.0288189287 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= 295 295 295 295 295 MxSgAt= 33 MxSgA2= 33. 25 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;23;4;5;6;7;9;10;12;13;14;17;24;25;26;27;28;29;30;31;32;33/rA:33nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5493,1.3619,.5405;2.6174,-.9539,-.2512;3.4487,.3541,-.261;2.348,2.289,-.0146;3.0202,1.6342,1.4978;3.6526,.7003,-1.2856;4.4205,.2049,.2331;1.888,-.8505,1.109;1.147,-1.6456,1.2615;2.5714,-.8221,1.9711;1.4262,-.8164,-1.2214;.863,-1.7628,-1.2667;1.7375,-.5697,-2.2475;3.2195,-1.8597,-.4146;1.3188,.5089,.74;.5571,.3173,-.572;.6891,1.2397,-1.1758;-.9448,.065,-.4914;-1.666,1.3791,-.1436;-3.1907,1.2003,.0951;-3.6508,-.1678,-.2721;-2.9132,-1.3321,.2989;-1.404,-1.0322,.4758;-1.272,-.2391,-1.506;-1.1839,1.8081,.7502;-1.4995,2.1007,-.9596;-3.7623,1.9662,-.4494;-3.4074,1.3781,1.1688;-4.5561,-.3239,-.8696;-3.3494,-1.633,1.2765;-3.0466,-2.2112,-.3569;-.8292,-1.959,.3277;-1.1911,-.696,1.505; 1 open 1 0 1 -506.580461416308 -506.628557924326 -0.048096508018 -506.682231138363 -0.053673214037 -506.689380561839 -0.007149423476 -506.690511209259 -0.001130647420 -506.691364785896 -0.000853576637 -506.691647006846 -0.000282220951 -506.691760299368 -0.000113292521 -506.691797662447 -0.000037363079 -506.691813639533 -0.000015977086 -506.691816738902 -0.000003099369 -506.691817915985 -0.000001177083 -506.691849635067 -0.000031719082 -506.691850238662 -0.000000603595 -506.691850258839 -0.000000020177 -506.691850267440 -0.000000008601 -506.691850271449 -0.000000004009 -506.691850273439 -0.000000001991 -506.691850274776 -0.000000001337 -506.691850275325 -0.000000000549 -506.691850275407 -0.000000000081 -506.691850275444 -0.000000000038 -506.691850275452 -0.000000000008 -506.691850275454 -0.000000000002 -506.691850275 24 0.6544 5.003854990413e+02 -2.833607819100e+03 9.947881819782e+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. 0.6544 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. 9926 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=3209435365. 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= 1.24D-01 9.93D-02. 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= 7.18D-03 2.14D-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= 4.14D-04 4.63D-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= 7.63D-06 3.77D-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= 9.06D-08 2.45D-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= 1.01D-09 2.28D-06. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 96 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 9.15D-12 2.09D-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= 6.84D-14 1.97D-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= 5.12D-16 1.72D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 722 with 102 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 202.615 7.765 140.570 11.368 2.163 144.966 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 C C C H H H H C H H C H H H C C H C C C C C C H H H H H H H H H H 13 13 13 1 1 1 1 13 1 1 13 1 1 1 13 13 1 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 0.02338 -0.03577 -0.04568 -0.00046 -0.00068 0.00037 -0.00111 0.00167 -0.00165 -0.00087 -0.05318 0.00652 0.00161 -0.00024 -0.30163 0.18889 -0.00493 -0.00818 0.08553 -0.03022 0.19699 -0.03380 0.06636 0.01809 -0.00017 -0.00060 0.00045 0.00366 -0.00553 0.00473 0.00036 -0.00043 -0.00076 13.13936 -20.10878 -25.67572 -1.02827 -1.51460 0.82592 -2.47984 0.94043 -3.67951 -1.95072 -29.89019 14.56607 3.58726 -0.54645 -169.54270 106.17604 -11.02799 -4.59909 48.07627 -16.98629 110.72565 -19.00109 37.29804 40.43448 -0.37836 -1.34324 1.00763 8.17652 -12.35482 10.57879 0.81486 -0.96557 -1.69637 4.68845 -7.17531 -9.16173 -0.36691 -0.54045 0.29471 -0.88487 0.33557 -1.31294 -0.69606 -10.66556 5.19754 1.28002 -0.19499 -60.49705 37.88625 -3.93506 -1.64107 17.15481 -6.06113 39.50966 -6.78006 13.30887 14.42803 -0.13501 -0.47930 0.35955 2.91759 -4.40851 3.77477 0.29076 -0.34454 -0.60531 4.38282 -6.70757 -8.56450 -0.34299 -0.50522 0.27550 -0.82719 0.31369 -1.22735 -0.65069 -9.97029 4.85872 1.19658 -0.18227 -56.55336 35.41652 -3.67854 -1.53409 16.03652 -5.66602 36.93410 -6.33808 12.44129 13.48749 -0.12621 -0.44806 0.33611 2.72740 -4.12112 3.52870 0.27181 -0.32208 -0.56585 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 -0.006074 0.013177 -0.011757 0.001179 -0.007532 0.002811 -0.004792 0.007149 0.006427 -0.000644 0.016943 -0.000000 0.003322 0.001478 -0.125005 0.386319 -0.000645 -0.223648 0.000616 -0.005860 0.452888 -0.008228 0.014199 0.008949 -0.007973 -0.000789 -0.004037 -0.004948 0.009868 -0.004339 -0.003929 0.001133 -0.004052 0.003831 0.004137 0.004436 -0.003543 0.000702 0.001685 0.003588 -0.017782 -0.012109 -0.001150 -0.014515 0.001512 0.000404 -0.001758 0.225903 -0.143153 0.018587 0.110466 0.026064 0.003860 -0.284427 0.002600 -0.005900 0.005434 0.002160 0.002880 0.007899 0.002406 -0.034794 0.000208 0.007233 -0.000149 -0.002982 0.002243 -0.017314 0.007321 0.002363 0.006830 -0.004496 0.001204 0.010633 0.005682 0.001794 -0.002428 -0.001511 -0.003726 0.000280 -0.100898 -0.243166 -0.017943 0.113181 -0.026680 0.002000 -0.168461 0.005628 -0.008298 -0.014383 0.005814 -0.002091 -0.003862 0.002543 0.024926 0.004132 -0.003304 -0.000983 0.007034 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 -0.003939 0.005876 0.022742 -0.004082 -0.006835 0.000765 0.001293 0.011239 -0.001009 0.007359 0.015066 -0.004701 -0.001139 0.002271 0.265346 0.187103 0.002534 -0.046912 0.022826 -0.003745 0.038245 -0.000944 -0.018761 -0.000443 0.008715 0.003715 -0.001920 -0.000170 0.006484 -0.000814 -0.001345 -0.004599 -0.007455 0.012997 0.025209 0.029704 0.005560 -0.003770 0.004204 -0.000514 0.001515 0.002232 -0.003427 0.008013 -0.000593 -0.000928 0.002175 0.503717 -0.074255 -0.003188 -0.049846 -0.007409 -0.001760 -0.298742 -0.002054 0.014977 -0.002772 -0.002405 -0.002690 -0.001501 -0.000490 0.019429 0.000016 -0.000950 -0.001085 0.003669 0.005799 -0.010327 -0.016896 0.005243 -0.003175 0.001593 -0.000676 0.003003 0.000077 0.005677 -0.023215 -0.001539 0.001288 -0.001498 -0.249632 -0.023524 -0.022856 -0.005550 0.001155 0.004062 -0.015576 -0.004795 -0.017078 -0.005200 0.004079 -0.001110 0.001699 0.005723 0.008267 -0.005207 -0.004322 -0.001422 0.000784 0.7571 0.2965 -0.5822 -0.4222 0.9021 -0.0895 0.4987 0.3135 0.8081 -0.0176 0.0051 0.0125 -2.363 0.684 1.679 -0.843 0.244 0.599 -0.788 0.228 0.56 1 C 13 -0.4703 0.2897 0.8336 0.1403 0.9571 -0.2534 0.8713 0.0022 0.4908 -0.0351 0.0077 0.0274 -4.713 1.038 3.676 -1.682 0.37 1.312 -1.572 0.346 1.226 2 C 13 0.7117 -0.4714 -0.5208 0.3948 0.8816 -0.2585 0.5811 -0.0216 0.8136 -0.0486 0.0196 0.029 -6.516 2.627 3.89 -2.325 0.937 1.388 -2.174 0.876 1.297 3 C 13 0.4981 0.7009 -0.5105 -0.635 0.6957 0.3357 0.5904 0.157 0.7917 -0.0103 0.0027 0.0075 -5.475 1.448 4.028 -1.954 0.517 1.437 -1.826 0.483 1.344 4 H 1 0.8383 0.4884 0.2424 -0.5381 0.8128 0.2231 -0.0881 -0.3174 0.9442 -0.0126 0.0044 0.0082 -6.725 2.324 4.401 -2.4 0.829 1.57 -2.243 0.775 1.468 5 H 1 -0.3955 -0.1386 0.9079 -0.389 0.9208 -0.0289 0.832 0.3647 0.4181 -0.0066 0.0013 0.0053 -3.506 0.7 2.806 -1.251 0.25 1.001 -1.169 0.233 0.936 6 H 1 0.9875 -0.1432 0.0661 -0.0256 0.2674 0.9632 0.1556 0.9529 -0.2604 -0.005 0.001 0.004 -2.675 0.55 2.125 -0.955 0.196 0.758 -0.892 0.183 0.709 7 H 1 -0.3531 0.9331 -0.0689 -0.6335 -0.1842 0.7515 0.6885 0.309 0.6561 -0.0223 0.0086 0.0136 -2.987 1.157 1.83 -1.066 0.413 0.653 -0.996 0.386 0.61 8 C 13 0.0555 0.9984 -0.0112 -0.6403 0.0442 0.7669 0.7661 -0.0354 0.6417 -0.0122 0.0038 0.0083 -6.491 2.04 4.451 -2.316 0.728 1.588 -2.165 0.68 1.485 9 H 1 -0.5966 0.67 -0.4417 -0.6366 -0.06 0.7688 0.4886 0.7399 0.4624 -0.0114 0.0042 0.0073 -6.107 2.235 3.872 -2.179 0.797 1.382 -2.037 0.745 1.292 10 H 1 -0.2951 0.7656 0.5716 0.3207 -0.4842 0.8141 0.9 0.4236 -0.1026 -0.0377 0.0145 0.0231 -5.053 1.951 3.102 -1.803 0.696 1.107 -1.686 0.651 1.035 11 C 13 0.6684 0.6123 0.4223 -0.3933 -0.1909 0.8994 -0.6313 0.7672 -0.1133 -0.0047 -9.0E-4 0.0056 -2.498 -0.494 2.991 -0.891 -0.176 1.067 -0.833 -0.165 0.998 12 H 1 0.0813 -0.2527 0.9641 0.3884 0.8989 0.2029 0.9179 -0.3579 -0.1713 -0.0041 2.0E-4 0.0039 -2.21 0.108 2.102 -0.789 0.039 0.75 -0.737 0.036 0.701 13 H 1 -0.4777 0.737 0.4781 -0.245 -0.6344 0.7332 0.8437 0.2331 0.4836 -0.0042 8.0E-4 0.0034 -2.242 0.454 1.789 -0.8 0.162 0.638 -0.748 0.151 0.597 14 H 1 0.672 -0.3489 -0.6532 0.1037 0.9177 -0.3835 0.7333 0.19 0.6529 -0.7524 0.3602 0.3922 -100.97 48.337 52.632 -36.028 17.248 18.78 -33.68 16.124 17.556 15 C 13 0.1061 0.0324 0.9938 -0.3026 0.9531 0.0013 0.9472 0.3009 -0.111 -0.2519 -0.2026 0.4545 -33.798 -27.187 60.984 -12.06 -9.701 21.761 -11.274 -9.068 20.342 16 C 13 0.0629 0.429 0.9011 0.9909 -0.1344 -0.0051 0.1189 0.8932 -0.4336 -0.029 -0.001 0.03 -15.498 -0.518 16.017 -5.53 -0.185 5.715 -5.17 -0.173 5.343 17 H 1 0.9807 0.1346 0.1416 -0.0844 0.9457 -0.3139 -0.1762 0.2959 0.9388 -0.2373 0.1165 0.1208 -31.841 15.633 16.208 -11.362 5.578 5.783 -10.621 5.215 5.406 18 C 13 0.3476 -0.1615 0.9236 0.7862 -0.4865 -0.381 0.5109 0.8586 -0.0422 -0.0297 -0.0099 0.0396 -3.982 -1.331 5.313 -1.421 -0.475 1.896 -1.328 -0.444 1.772 19 C 13 0.9509 0.306 0.047 0.1404 -0.5616 0.8154 -0.2759 0.7687 0.577 -0.0072 -0.0011 0.0083 -0.96 -0.148 1.107 -0.342 -0.053 0.395 -0.32 -0.049 0.369 20 C 13 0.3699 0.0659 0.9267 -0.0691 0.9967 -0.0433 0.9265 0.048 -0.3732 -0.2888 -0.2864 0.5752 -38.755 -38.432 77.187 -13.829 -13.714 27.542 -12.927 -12.82 25.747 21 C 13 0.9683 0.1608 0.1914 -0.2415 0.7988 0.551 -0.0643 -0.5797 0.8123 -0.0088 -4.0E-4 0.0092 -1.18 -0.057 1.236 -0.421 -0.02 0.441 -0.393 -0.019 0.412 22 C 13 0.0834 0.7208 0.6881 0.6703 0.4704 -0.574 0.7374 -0.5091 0.4439 -0.0244 -0.0118 0.0362 -3.271 -1.582 4.853 -1.167 -0.565 1.732 -1.091 -0.528 1.619 23 C 13 0.1115 0.2367 0.9652 -0.0892 0.9697 -0.2275 0.9898 0.0607 -0.1293 -0.016 0.0067 0.0093 -8.525 3.572 4.954 -3.042 1.274 1.768 -2.844 1.191 1.652 24 H 1 0.8362 -0.5077 0.2074 -0.4795 -0.4932 0.7258 0.2662 0.7064 0.6559 -0.0139 0.0046 0.0092 -7.396 2.471 4.925 -2.639 0.882 1.757 -2.467 0.824 1.643 25 H 1 0.7129 -0.2575 0.6523 -0.4341 0.5684 0.6989 0.5507 0.7814 -0.2934 -0.0046 -0.0013 0.0059 -2.451 -0.706 3.156 -0.874 -0.252 1.126 -0.817 -0.235 1.053 26 H 1 0.739 0.0205 0.6734 -0.6525 -0.2268 0.723 -0.1676 0.9737 0.1542 -0.0055 -0.003 0.0085 -2.912 -1.622 4.534 -1.039 -0.579 1.618 -0.971 -0.541 1.513 27 H 1 0.9913 -0.0656 0.1143 0.1269 0.7092 -0.6935 -0.0356 0.7019 0.7114 -0.005 -0.0032 0.0082 -2.664 -1.718 4.383 -0.951 -0.613 1.564 -0.889 -0.573 1.462 28 H 1 -0.0956 0.99 -0.1034 0.822 0.0199 -0.5691 0.5614 0.1394 0.8157 -0.0363 -0.0034 0.0397 -19.359 -1.828 21.187 -6.908 -0.652 7.56 -6.457 -0.61 7.067 29 H 1 0.8909 0.3919 0.2297 -0.4525 0.7218 0.5236 0.0394 -0.5704 0.8204 -0.0047 -0.0031 0.0078 -2.504 -1.632 4.137 -0.894 -0.582 1.476 -0.835 -0.544 1.38 30 H 1 0.5895 0.3077 0.7468 0.8043 -0.1382 -0.578 -0.0746 0.9414 -0.3289 -0.0058 -0.003 0.0088 -3.113 -1.609 4.721 -1.111 -0.574 1.685 -1.038 -0.537 1.575 31 H 1 0.5952 0.6911 0.4101 -0.2841 -0.2964 0.9118 0.7517 -0.6593 0.0199 -0.005 -2.0E-4 0.0051 -2.644 -0.098 2.741 -0.943 -0.035 0.978 -0.882 -0.033 0.914 32 H 1 -9.59412311e-02 -1.20720906e-01 -3.17844134e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 6 6 6 1 1 1 1 6 1 1 6 1 1 1 6 6 1 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.000000108 0.000000169 -0.000000108 -0.000000159 -0.000000084 0.000000742 0.000000224 -0.000000624 0.000001161 0.000000263 -0.000000509 0.000000338 -0.000000247 0.000000089 0.000000599 0.000000399 -0.000000736 0.000000974 -0.000000042 -0.000000381 0.000001309 -0.000000303 -0.000000160 0.000000853 -0.000000616 0.000000146 0.000000828 -0.000000729 0.000000273 0.000001075 0.000000326 -0.000000450 0.000001133 0.000000269 -0.000000483 0.000000767 0.000000692 -0.000000780 0.000000399 -0.000000108 -0.000000453 0.000001515 -0.000000694 0.000000190 0.000000192 0.000000324 -0.000000576 0.000000290 0.000000512 -0.000000205 -0.000000169 0.000000666 0.000000052 0.000000120 0.000000546 0.000000458 -0.000001170 -0.000000381 -0.000000196 -0.000001113 -0.000000401 0.000000576 -0.000000999 -0.000000349 0.000000461 -0.000000718 0.000000443 0.000000372 0.000000491 0.000000383 -0.000000320 -0.000000434 0.000000022 0.000000281 -0.000000806 0.000000491 -0.000000058 -0.000001014 0.000000311 0.000000371 -0.000001870 -0.000000155 0.000000785 -0.000001476 0.000000371 0.000000036 -0.000001224 -0.000000607 0.000000806 -0.000000669 -0.000000245 0.000000387 -0.000000397 -0.000000499 0.000000306 0.000000225 -0.000000816 0.000000256 -0.000000841 0.000001870 0.000000629 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 0 1 -506.573981137824 -506.623991560667 -0.050010422843 -506.682059357020 -0.058067796353 -506.690176715769 -0.008117358749 -506.691828646379 -0.001651930611 -506.693154118410 -0.001325472031 -506.693611543488 -0.000457425078 -506.693826205783 -0.000214662295 -506.693936123450 -0.000109917666 -506.693996778418 -0.000060654968 -506.694008074152 -0.000011295734 -506.694011539922 -0.000003465770 -506.694039978194 -0.000028438272 -506.694040757850 -0.000000779656 -506.694040848335 -0.000000090485 -506.694040892545 -0.000000044211 -506.694040933801 -0.000000041255 -506.694040948368 -0.000000014567 -506.694040952102 -0.000000003735 -506.694040952485 -0.000000000382 -506.694040952542 -0.000000000058 -506.694040952580 -0.000000000038 -506.694040952596 -0.000000000016 -506.694040952601 -0.000000000005 -506.694040952623 -0.000000000022 -506.694040952624 -0.000000000001 -506.694040953 26 0.4632 5.003982060411e+02 -2.834038014136e+03 9.949844709695e+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. 0.4632 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.570858369951 -506.622791787680 -0.051933417729 -506.686016344428 -0.063224556749 -506.694456927043 -0.008440582615 -506.696608432766 -0.002151505723 -506.698119846790 -0.001511414023 -506.698700712982 -0.000580866192 -506.699051455767 -0.000350742785 -506.699264533438 -0.000213077671 -506.699369549736 -0.000105016298 -506.699391049933 -0.000021500197 -506.699401541321 -0.000010491388 -506.699405093932 -0.000003552611 -506.699429166310 -0.000024072378 -506.699430007461 -0.000000841151 -506.699430140604 -0.000000133144 -506.699430201736 -0.000000061132 -506.699430300726 -0.000000098990 -506.699430367257 -0.000000066531 -506.699430427446 -0.000000060189 -506.699430463581 -0.000000036135 -506.699430483259 -0.000000019678 -506.699430491365 -0.000000008106 -506.699430492708 -0.000000001343 -506.699430492752 -0.000000000043 -506.699430492754 -0.000000000002 -506.699430493 26 0.2998 5.004230760753e+02 -2.834562974096e+03 9.952257066752e+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. 0.2998 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.571151213329 -506.624589170405 -0.053437957076 -506.692172671596 -0.067583501191 -506.700436425693 -0.008263754097 -506.703072189227 -0.002635763534 -506.704433980702 -0.001361791475 -506.705136817813 -0.000702837111 -506.705676598996 -0.000539781183 -506.705958402534 -0.000281803538 -506.706096454068 -0.000138051535 -506.706136047327 -0.000039593259 -506.706161920047 -0.000025872720 -506.706169706733 -0.000007786687 -506.706170498397 -0.000000791664 -506.706214290546 -0.000043792149 -506.706214920772 -0.000000630226 -506.706214938197 -0.000000017425 -506.706214942703 -0.000000004507 -506.706214944735 -0.000000002031 -506.706214946083 -0.000000001349 -506.706214947437 -0.000000001354 -506.706214949069 -0.000000001632 -506.706214950421 -0.000000001352 -506.706214951822 -0.000000001401 -506.706214953158 -0.000000001336 -506.706214953598 -0.000000000440 -506.706214953624 -0.000000000025 -506.706214953625 -0.000000000001 -506.706214954 28 0.1823 5.004622801463e+02 -2.835158506867e+03 9.954973085294e+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. 0.1823 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.573916297329 -506.628268571620 -0.054352274292 -506.698484527949 -0.070215956328 -506.706596803337 -0.008112275388 -506.709658460742 -0.003061657405 -506.710896104711 -0.001237643969 -506.711748463173 -0.000852358462 -506.712511352171 -0.000762888999 -506.712824925129 -0.000313572957 -506.712987145358 -0.000162220229 -506.713052949434 -0.000065804076 -506.713089599721 -0.000036650287 -506.713104113823 -0.000014514102 -506.713105909313 -0.000001795490 -506.713106465696 -0.000000556383 -506.713120199694 -0.000013733998 -506.713120822466 -0.000000622772 -506.713120843223 -0.000000020757 -506.713120852704 -0.000000009481 -506.713120858858 -0.000000006154 -506.713120864225 -0.000000005367 -506.713120872080 -0.000000007855 -506.713120887572 -0.000000015492 -506.713120910479 -0.000000022907 -506.713120942623 -0.000000032144 -506.713120953552 -0.000000010929 -506.713120954655 -0.000000001102 -506.713120954746 -0.000000000091 -506.713120954751 -0.000000000005 -506.713120954748 0.000000000004 -506.713120955 30 0.0938 5.005070011398e+02 -2.835717160469e+03 9.957489154102e+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. 0.0938 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.577507882420 -506.632361239535 -0.054853357114 -506.703856042629 -0.071494803094 -506.712072900742 -0.008216858113 -506.715424329890 -0.003351429148 -506.716785164644 -0.001360834754 -506.717849218797 -0.001064054153 -506.718748517999 -0.000899299202 -506.719082562525 -0.000334044526 -506.719267029960 -0.000184467435 -506.719353759976 -0.000086730016 -506.719401726231 -0.000047966255 -506.719423422613 -0.000021696382 -506.719433071127 -0.000009648514 -506.719438192514 -0.000005121387 -506.719440239871 -0.000002047357 -506.719441884489 -0.000001644617 -506.719442726127 -0.000000841638 -506.719443507226 -0.000000781099 -506.719443714909 -0.000000207683 -506.719447286985 -0.000003572077 -506.719435505591 0.000011781394 -506.719436034682 -0.000000529091 -506.719436049518 -0.000000014835 -506.719436054389 -0.000000004872 -506.719436058400 -0.000000004010 -506.719436061949 -0.000000003550 -506.719436066422 -0.000000004472 -506.719436073632 -0.000000007210 -506.719436082051 -0.000000008420 -506.719436094867 -0.000000012816 -506.719436155536 -0.000000060668 -506.719436499703 -0.000000344168 -506.719436988069 -0.000000488365 -506.719436864083 0.000000123986 -506.719437050132 -0.000000186049 -506.719437113316 -0.000000063184 -506.719437139119 -0.000000025803 -506.719437139773 -0.000000000654 -506.719437139860 -0.000000000087 -506.719437139866 -0.000000000006 -506.719437139854 0.000000000012 -506.719437139857 -0.000000000003 -506.719437139859 -0.000000000002 -506.719437140 44 0.0160 5.005526793266e+02 -2.836167953863e+03 9.959464723597e+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. 0.0160 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.580310163921 -506.635546412297 -0.055236248375 -506.707808887317 -0.072262475021 -506.716359997622 -0.008551110305 -506.719961613044 -0.003601615422 -506.721522973972 -0.001561360928 -506.722841707964 -0.001318733992 -506.723847458388 -0.001005750424 -506.724190421870 -0.000342963482 -506.724396094244 -0.000205672374 -506.724511677378 -0.000115583134 -506.724565142453 -0.000053465074 -506.724598101587 -0.000032959134 -506.724614711301 -0.000016609715 -506.724619279599 -0.000004568298 -506.724624100011 -0.000004820412 -506.724627872958 -0.000003772947 -506.724628382759 -0.000000509802 -506.724628010389 0.000000372370 -506.724628168003 -0.000000157614 -506.724628656484 -0.000000488481 -506.724629215022 -0.000000558538 -506.724629214959 0.000000000063 -506.724629245496 -0.000000030537 -506.724629247141 -0.000000001645 -506.724629247944 -0.000000000803 -506.724629248680 -0.000000000736 -506.724629249619 -0.000000000939 -506.724629250927 -0.000000001308 -506.724629256725 -0.000000005798 -506.724629277821 -0.000000021096 -506.724629290335 -0.000000012514 -506.724629290886 -0.000000000551 -506.724629290899 -0.000000000013 -506.724629290897 0.000000000001 -506.724629291 35 -0.0000 5.006071114691e+02 -2.836441946582e+03 9.960512800901e+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 -506.583557419339 -506.638760185112 -0.055202765773 -506.710731578423 -0.071971393311 -506.719721672728 -0.008990094305 -506.723451076382 -0.003729403654 -506.725123653201 -0.001672576819 -506.726565249493 -0.001441596292 -506.727612445251 -0.001047195758 -506.727960132986 -0.000347687735 -506.728145570185 -0.000185437198 -506.728265637667 -0.000120067482 -506.728314434288 -0.000048796621 -506.728345604571 -0.000031170283 -506.728364550800 -0.000018946229 -506.728370334065 -0.000005783265 -506.728373643182 -0.000003309117 -506.728374596456 -0.000000953275 -506.728374889975 -0.000000293519 -506.728375069617 -0.000000179642 -506.728382154991 -0.000007085374 -506.728382663399 -0.000000508408 -506.728382670964 -0.000000007566 -506.728382675443 -0.000000004478 -506.728382676141 -0.000000000698 -506.728382676307 -0.000000000166 -506.728382676421 -0.000000000114 -506.728382676552 -0.000000000131 -506.728382676806 -0.000000000254 -506.728382677639 -0.000000000833 -506.728382679966 -0.000000002326 -506.728382681618 -0.000000001652 -506.728382681736 -0.000000000118 -506.728382681741 -0.000000000006 -506.728382681728 0.000000000013 -506.728382682 34 -0.0000 5.006473932478e+02 -2.836137534330e+03 9.958749712810e+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 -506.585108005806 -506.640378552655 -0.055270546849 -506.712631315136 -0.072252762481 -506.721758416110 -0.009127100974 -506.725624644585 -0.003866228475 -506.727386696232 -0.001762051648 -506.728941750860 -0.001555054627 -506.730022845643 -0.001081094784 -506.730387551833 -0.000364706190 -506.730585420145 -0.000197868311 -506.730714944654 -0.000129524510 -506.730770292011 -0.000055347357 -506.730807183161 -0.000036891150 -506.730820887065 -0.000013703904 -506.730823822572 -0.000002935507 -506.730823879577 -0.000000057005 -506.730812363516 0.000011516061 -506.730812935882 -0.000000572367 -506.730812947547 -0.000000011665 -506.730812952778 -0.000000005231 -506.730812954760 -0.000000001982 -506.730812956082 -0.000000001322 -506.730812957425 -0.000000001343 -506.730812960025 -0.000000002599 -506.730812968437 -0.000000008412 -506.730812988011 -0.000000019575 -506.730813000303 -0.000000012292 -506.730813001499 -0.000000001196 -506.730813001514 -0.000000000014 -506.730813001516 -0.000000000002 -506.730813002 30 -0.0000 5.006689781577e+02 -2.834986604553e+03 9.952863122384e+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 -506.586382236983 -506.641651750742 -0.055269513759 -506.714113716292 -0.072461965550 -506.723264991854 -0.009151275562 -506.727220814069 -0.003955822214 -506.729025718182 -0.001804904113 -506.730638243100 -0.001612524918 -506.731739009803 -0.001100766702 -506.732117915781 -0.000378905978 -506.732313740256 -0.000195824475 -506.732456421367 -0.000142681112 -506.732513937327 -0.000057515960 -506.732550397907 -0.000036460579 -506.732563007050 -0.000012609143 -506.732564118122 -0.000001111072 -506.732564015654 0.000000102468 -506.732538808109 0.000025207546 -506.732539440116 -0.000000632007 -506.732539451342 -0.000000011226 -506.732539459617 -0.000000008275 -506.732539461353 -0.000000001736 -506.732539462063 -0.000000000710 -506.732539462686 -0.000000000623 -506.732539463564 -0.000000000878 -506.732539465658 -0.000000002094 -506.732539471627 -0.000000005969 -506.732539478096 -0.000000006470 -506.732539479095 -0.000000000999 -506.732539479112 -0.000000000017 -506.732539479114 -0.000000000002 -506.732539479 30 -0.0000 5.006560190895e+02 -2.832844633275e+03 9.942219983976e+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 -506.587074274546 -506.642446686227 -0.055372411681 -506.715327943537 -0.072881257310 -506.724460611842 -0.009132668305 -506.728511393977 -0.004050782134 -506.730357616906 -0.001846222930 -506.732020730100 -0.001663113194 -506.733146946656 -0.001126216556 -506.733537510614 -0.000390563958 -506.733733902286 -0.000196391672 -506.733871813752 -0.000137911466 -506.733932919854 -0.000061106103 -506.733963658659 -0.000030738805 -506.733975808776 -0.000012150117 -506.733975978343 -0.000000169567 -506.733952784235 0.000023194108 -506.733953467457 -0.000000683222 -506.733953483893 -0.000000016436 -506.733953491176 -0.000000007283 -506.733953495041 -0.000000003865 -506.733953498311 -0.000000003270 -506.733953502564 -0.000000004253 -506.733953514381 -0.000000011817 -506.733953544192 -0.000000029811 -506.733953575058 -0.000000030866 -506.733953580274 -0.000000005217 -506.733953580438 -0.000000000164 -506.733953580442 -0.000000000003 -506.733953580 28 0.0000 5.006499251606e+02 -2.830581720644e+03 9.930947081243e+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 -506.587978875537 -506.643312428758 -0.055333553220 -506.716307102124 -0.072994673366 -506.725456320722 -0.009149218598 -506.729567232437 -0.004110911715 -506.731428552649 -0.001861320212 -506.733131243335 -0.001702690686 -506.734267873858 -0.001136630523 -506.734671645638 -0.000403771780 -506.734860184393 -0.000188538755 -506.735006021374 -0.000145836980 -506.735062656566 -0.000056635193 -506.735094137648 -0.000031481081 -506.735100131049 -0.000005993402 -506.735060789934 0.000039341116 -506.735061423475 -0.000000633542 -506.735061437646 -0.000000014171 -506.735061443693 -0.000000006047 -506.735061446677 -0.000000002984 -506.735061449102 -0.000000002425 -506.735061452127 -0.000000003025 -506.735061459898 -0.000000007771 -506.735061480807 -0.000000020909 -506.735061504692 -0.000000023886 -506.735061510363 -0.000000005671 -506.735061510657 -0.000000000294 -506.735061510663 -0.000000000005 -506.735061511 27 0.0000 5.006160932087e+02 -2.828224521684e+03 9.919329253463e+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 -506.588987428767 -506.644336175616 -0.055348746849 -506.717489897803 -0.073153722187 -506.726570401134 -0.009080503331 -506.730720218574 -0.004149817440 -506.732594334532 -0.001874115958 -506.734301549265 -0.001707214733 -506.735416806859 -0.001115257594 -506.735808275212 -0.000391468353 -506.735999823848 -0.000191548636 -506.736138123242 -0.000138299393 -506.736193607610 -0.000055484369 -506.736221373372 -0.000027765762 -506.736231175591 -0.000009802219 -506.736231456663 -0.000000281072 -506.736205408598 0.000026048065 -506.736206047734 -0.000000639136 -506.736206060370 -0.000000012636 -506.736206062231 -0.000000001861 -506.736206062879 -0.000000000648 -506.736206063202 -0.000000000323 -506.736206063516 -0.000000000314 -506.736206064058 -0.000000000542 -506.736206065288 -0.000000001230 -506.736206068005 -0.000000002717 -506.736206070455 -0.000000002451 -506.736206070987 -0.000000000531 -506.736206070991 -0.000000000005 -506.736206071001 -0.000000000010 -506.736206071 29 -0.0000 5.006216613864e+02 -2.826128465293e+03 9.908836317122e+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 -506.589470367055 -506.644910263190 -0.055439896135 -506.718369502406 -0.073459239216 -506.727498055587 -0.009128553181 -506.731736065540 -0.004238009953 -506.733644820631 -0.001908755091 -506.735389772859 -0.001744952228 -506.736523924996 -0.001134152137 -506.736937819666 -0.000413894670 -506.737118797835 -0.000180978169 -506.737255829661 -0.000137031825 -506.737309320281 -0.000053490621 -506.737340242759 -0.000030922478 -506.737345134392 -0.000004891633 -506.737345229388 -0.000000094996 -506.737309497291 0.000035732096 -506.737310136935 -0.000000639644 -506.737310151844 -0.000000014908 -506.737310155223 -0.000000003379 -506.737310157493 -0.000000002269 -506.737310159451 -0.000000001958 -506.737310161840 -0.000000002390 -506.737310169785 -0.000000007944 -506.737310190323 -0.000000020538 -506.737310202173 -0.000000011850 -506.737310203403 -0.000000001231 -506.737310203462 -0.000000000059 -506.737310203468 -0.000000000007 -506.737310203 28 -0.0000 5.006150193396e+02 -2.823952924807e+03 9.897994927160e+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 -506.591208787008 -506.646404057170 -0.055195270162 -506.719552028079 -0.073147970909 -506.728593777512 -0.009041749433 -506.732817171396 -0.004223393885 -506.734701109015 -0.001883937619 -506.736414665128 -0.001713556112 -506.737536132411 -0.001121467284 -506.737951514009 -0.000415381598 -506.738115399443 -0.000163885434 -506.738246885137 -0.000131485694 -506.738301181906 -0.000054296769 -506.738331392318 -0.000030210412 -506.738338386551 -0.000006994233 -506.738294492489 0.000043894062 -506.738295170296 -0.000000677807 -506.738295185002 -0.000000014707 -506.738295188897 -0.000000003894 -506.738295190607 -0.000000001710 -506.738295191841 -0.000000001234 -506.738295193165 -0.000000001324 -506.738295196079 -0.000000002914 -506.738295202677 -0.000000006598 -506.738295214540 -0.000000011863 -506.738295220708 -0.000000006168 -506.738295221233 -0.000000000525 -506.738295221238 -0.000000000005 -506.738295221 27 0.0000 5.005941541347e+02 -2.821445835259e+03 9.885575217741e+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 -506.591009849596 -506.646422632777 -0.055412783181 -506.720146179337 -0.073723546560 -506.729231398635 -0.009085219299 -506.733558091012 -0.004326692377 -506.735493694676 -0.001935603664 -506.737273078603 -0.001779383927 -506.738434346551 -0.001161267948 -506.738859079149 -0.000424732598 -506.739031977989 -0.000172898840 -506.739168542170 -0.000136564181 -506.739219422674 -0.000050880504 -506.739245628107 -0.000026205433 -506.739248689429 -0.000003061322 -506.739196149728 0.000052539701 -506.739196805758 -0.000000656030 -506.739196821062 -0.000000015304 -506.739196825375 -0.000000004313 -506.739196828551 -0.000000003176 -506.739196831734 -0.000000003183 -506.739196837385 -0.000000005652 -506.739196851914 -0.000000014529 -506.739196878822 -0.000000026908 -506.739196887132 -0.000000008311 -506.739196887736 -0.000000000604 -506.739196887749 -0.000000000013 -506.739196887750 -0.000000000001 -506.739196888 27 -0.0000 5.005979100240e+02 -2.819307330931e+03 9.874857771990e+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 -506.593256775657 -506.648285975128 -0.055029199471 -506.721326631219 -0.073040656090 -506.730303514323 -0.008976883105 -506.734560039074 -0.004256524751 -506.736447727687 -0.001887688612 -506.738175733787 -0.001728006100 -506.739284188880 -0.001108455093 -506.739701948013 -0.000417759134 -506.739863093659 -0.000161145646 -506.739996769190 -0.000133675531 -506.740048893933 -0.000052124743 -506.740075614361 -0.000026720428 -506.740082659648 -0.000007045287 -506.740082852965 -0.000000193317 -506.740025825962 0.000057027004 -506.740026457345 -0.000000631383 -506.740026470415 -0.000000013070 -506.740026473365 -0.000000002950 -506.740026475025 -0.000000001659 -506.740026476308 -0.000000001284 -506.740026477713 -0.000000001405 -506.740026481198 -0.000000003485 -506.740026492465 -0.000000011267 -506.740026504133 -0.000000011668 -506.740026506678 -0.000000002546 -506.740026506832 -0.000000000153 -506.740026506844 -0.000000000013 -506.740026507 28 0.0000 5.005770162837e+02 -2.816776574224e+03 9.862331319018e+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 -506.592735305759 -506.648005196114 -0.055269890355 -506.721711877648 -0.073706681533 -506.730750323488 -0.009038445841 -506.735132595704 -0.004382272216 -506.737083012067 -0.001950416362 -506.738886699856 -0.001803687789 -506.740041400394 -0.001154700538 -506.740491821273 -0.000450420879 -506.740649060104 -0.000157238831 -506.740777767778 -0.000128707673 -506.740824610402 -0.000046842625 -506.740845836829 -0.000021226426 -506.740849155340 -0.000003318511 -506.740793040155 0.000056115185 -506.740793645893 -0.000000605738 -506.740793659222 -0.000000013329 -506.740793663679 -0.000000004457 -506.740793665676 -0.000000001997 -506.740793667202 -0.000000001526 -506.740793668926 -0.000000001725 -506.740793673038 -0.000000004111 -506.740793682819 -0.000000009781 -506.740793693326 -0.000000010508 -506.740793695253 -0.000000001927 -506.740793695335 -0.000000000081 -506.740793695336 -0.000000000001 -506.740793695 27 -0.0000 5.005773914920e+02 -2.814716528605e+03 9.852016427462e+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 -506.594526308857 -506.649510284841 -0.054983975984 -506.722712466207 -0.073202181365 -506.731667387131 -0.008954920925 -506.736003615618 -0.004336228486 -506.737916134385 -0.001912518768 -506.739659280007 -0.001743145621 -506.740790610595 -0.001131330588 -506.741229592640 -0.000438982045 -506.741382146062 -0.000152553422 -506.741505798712 -0.000123652650 -506.741557879668 -0.000052080956 -506.741584150306 -0.000026270638 -506.741588356464 -0.000004206157 -506.741531887531 0.000056468933 -506.741532458278 -0.000000570748 -506.741532471917 -0.000000013639 -506.741532475909 -0.000000003992 -506.741532478609 -0.000000002700 -506.741532481208 -0.000000002598 -506.741532484331 -0.000000003123 -506.741532494867 -0.000000010536 -506.741532516952 -0.000000022085 -506.741532530936 -0.000000013984 -506.741532532570 -0.000000001634 -506.741532532655 -0.000000000085 -506.741532532641 0.000000000014 -506.741532533 27 0.0000 5.005633615038e+02 -2.812282880075e+03 9.839935837881e+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 -506.594852668194 -506.649854724630 -0.055002056435 -506.723231750706 -0.073377026077 -506.732208858865 -0.008977108159 -506.736604334871 -0.004395476006 -506.738540016519 -0.001935681648 -506.740312159361 -0.001772142842 -506.741455746559 -0.001143587198 -506.741919857234 -0.000464110675 -506.742075671479 -0.000155814245 -506.742188351866 -0.000112680387 -506.742233413508 -0.000045061642 -506.742256255486 -0.000022841978 -506.742260613004 -0.000004357518 -506.742207988981 0.000052624023 -506.742208550952 -0.000000561972 -506.742208563586 -0.000000012634 -506.742208566679 -0.000000003093 -506.742208568584 -0.000000001904 -506.742208570297 -0.000000001713 -506.742208572130 -0.000000001833 -506.742208577878 -0.000000005748 -506.742208590563 -0.000000012685 -506.742208599778 -0.000000009215 -506.742208601251 -0.000000001473 -506.742208601329 -0.000000000078 -506.742208601335 -0.000000000007 -506.742208601 27 0.0000 5.005606238556e+02 -2.810145488709e+03 9.829259243438e+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 -506.595721763184 -506.650618379794 -0.054896616611 -506.723906461601 -0.073288081807 -506.732836151149 -0.008929689548 -506.737239972515 -0.004403821366 -506.739174143514 -0.001934170999 -506.740941655966 -0.001767512452 -506.742081069537 -0.001139413571 -506.742544756041 -0.000463686504 -506.742708741782 -0.000163985741 -506.742810282124 -0.000101540342 -506.742855141123 -0.000044858999 -506.742876157264 -0.000021016141 -506.742880507001 -0.000004349738 -506.742831817818 0.000048689183 -506.742832374099 -0.000000556281 -506.742832386619 -0.000000012520 -506.742832390046 -0.000000003427 -506.742832391897 -0.000000001851 -506.742832393346 -0.000000001449 -506.742832395028 -0.000000001682 -506.742832400327 -0.000000005299 -506.742832411804 -0.000000011478 -506.742832422002 -0.000000010198 -506.742832423932 -0.000000001929 -506.742832424014 -0.000000000082 -506.742832424030 -0.000000000016 -506.742832424 27 0.0000 5.005474936027e+02 -2.807758328216e+03 9.817395429126e+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 -506.596768401419 -506.651504288664 -0.054735887245 -506.724552779590 -0.073048490926 -506.733451457214 -0.008898677624 -506.737847464265 -0.004396007051 -506.739771512192 -0.001924047927 -506.741525520415 -0.001754008223 -506.742647021105 -0.001121500690 -506.743099152774 -0.000452131669 -506.743267290670 -0.000168137896 -506.743367608594 -0.000100317924 -506.743413743904 -0.000046135310 -506.743438890345 -0.000025146441 -506.743443505139 -0.000004614795 -506.743443515529 -0.000000010390 -506.743396574293 0.000046941236 -506.743397119236 -0.000000544944 -506.743397131720 -0.000000012484 -506.743397134842 -0.000000003122 -506.743397136820 -0.000000001977 -506.743397138608 -0.000000001789 -506.743397140509 -0.000000001900 -506.743397148423 -0.000000007914 -506.743397166214 -0.000000017791 -506.743397174316 -0.000000008102 -506.743397174837 -0.000000000521 -506.743397174863 -0.000000000025 -506.743397174872 -0.000000000009 -506.743397175 28 -0.0000 5.005441663947e+02 -2.805615660482e+03 9.806699581455e+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 -506.596506395801 -506.651370248600 -0.054863852799 -506.724839371719 -0.073469123118 -506.733765268200 -0.008925896482 -506.738245194330 -0.004479926130 -506.740208347116 -0.001963152786 -506.742003621482 -0.001795274366 -506.743147503398 -0.001143881917 -506.743612424620 -0.000464921222 -506.743794791766 -0.000182367146 -506.743897573142 -0.000102781376 -506.743935247912 -0.000037674770 -506.743950945885 -0.000015697973 -506.743953849665 -0.000002903779 -506.743910307766 0.000043541899 -506.743910867438 -0.000000559673 -506.743910880620 -0.000000013181 -506.743910884640 -0.000000004020 -506.743910886664 -0.000000002024 -506.743910888200 -0.000000001535 -506.743910890036 -0.000000001836 -506.743910896925 -0.000000006889 -506.743910910733 -0.000000013808 -506.743910918259 -0.000000007525 -506.743910918896 -0.000000000637 -506.743910918936 -0.000000000040 -506.743910918930 0.000000000006 -506.743910919 27 0.0000 5.005364670926e+02 -2.803380771621e+03 9.795562758524e+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 -506.598896308310 -506.653281479884 -0.054385171574 -506.725787771682 -0.072506291798 -506.734585115202 -0.008797343520 -506.738948542047 -0.004363426845 -506.740840824608 -0.001892282560 -506.742540521913 -0.001699697305 -506.743624291683 -0.001083769770 -506.744060913539 -0.000436621857 -506.744233875942 -0.000172962403 -506.744329770119 -0.000095894177 -506.744378324898 -0.000048554779 -506.744393945712 -0.000015620814 -506.744400860272 -0.000006914560 -506.744401577270 -0.000000716998 -506.744359278645 0.000042298624 -506.744359807958 -0.000000529313 -506.744359818480 -0.000000010522 -506.744359820427 -0.000000001947 -506.744359820955 -0.000000000528 -506.744359821262 -0.000000000308 -506.744359821491 -0.000000000229 -506.744359821902 -0.000000000411 -506.744359822740 -0.000000000837 -506.744359824750 -0.000000002011 -506.744359826846 -0.000000002095 -506.744359827312 -0.000000000467 -506.744359827319 -0.000000000006 -506.744359827317 0.000000000001 -506.744359827 29 -0.0000 5.005243178172e+02 -2.801150156015e+03 9.784480686495e+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 -506.596617286242 -506.651570766201 -0.054953479959 -506.725437374542 -0.073866608341 -506.734407188265 -0.008969813724 -506.738988616795 -0.004581428530 -506.740990762814 -0.002002146019 -506.742822580499 -0.001831817685 -506.743990962248 -0.001168381749 -506.744468824668 -0.000477862419 -506.744656825550 -0.000188000883 -506.744747790927 -0.000090965376 -506.744787836644 -0.000040045717 -506.744794626576 -0.000006789933 -506.744762812083 0.000031814493 -506.744763338587 -0.000000526504 -506.744763347214 -0.000000008627 -506.744763355656 -0.000000008443 -506.744763356596 -0.000000000940 -506.744763357070 -0.000000000474 -506.744763357492 -0.000000000421 -506.744763358130 -0.000000000638 -506.744763359235 -0.000000001105 -506.744763361706 -0.000000002471 -506.744763363221 -0.000000001515 -506.744763363345 -0.000000000124 -506.744763363358 -0.000000000013 -506.744763363 26 0.0000 5.005339024383e+02 -2.799325649220e+03 9.775297380528e+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 -506.600840643466 -506.654878322214 -0.054037678747 -506.726754662241 -0.071876340027 -506.735512010749 -0.008757348508 -506.739822618336 -0.004310607587 -506.741675602434 -0.001852984098 -506.743329159106 -0.001653556671 -506.744378954514 -0.001049795408 -506.744800742007 -0.000421787493 -506.744959715495 -0.000158973489 -506.745043327183 -0.000083611688 -506.745088856066 -0.000045528883 -506.745108845881 -0.000019989815 -506.745116958988 -0.000008113107 -506.745119370602 -0.000002411614 -506.745091797924 0.000027572678 -506.745092332086 -0.000000534162 -506.745092344651 -0.000000012565 -506.745092348374 -0.000000003724 -506.745092350808 -0.000000002434 -506.745092352657 -0.000000001849 -506.745092355136 -0.000000002479 -506.745092363431 -0.000000008294 -506.745092381617 -0.000000018187 -506.745092405034 -0.000000023417 -506.745092411580 -0.000000006546 -506.745092411890 -0.000000000310 -506.745092411896 -0.000000000006 -506.745092412 28 0.0000 5.005006313120e+02 -2.796905197713e+03 9.763383723526e+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 -506.589020569388 -506.635731927204 -0.046711357816 -506.686652455143 -0.050920527939 -506.692893094035 -0.006240638892 -506.693608082739 -0.000714988704 -506.694050840206 -0.000442757468 -506.694177734507 -0.000126894300 -506.694226024525 -0.000048290019 -506.694239202180 -0.000013177654 -506.694242757221 -0.000003555041 -506.694248553622 -0.000005796401 -506.694249231455 -0.000000677833 -506.694249277162 -0.000000045707 -506.694249305696 -0.000000028534 -506.694249323138 -0.000000017443 -506.694249330592 -0.000000007454 -506.694249333026 -0.000000002434 -506.694249333265 -0.000000000239 -506.694249333303 -0.000000000038 -506.694249333314 -0.000000000011 -506.694249333314 0.000000000000 -506.694249333 21 0.8104 5.003716904362e+02 -2.833189950312e+03 9.945991004906e+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. 0.8104 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.598076068025 -506.644175439188 -0.046099371162 -506.694344059714 -0.050168620526 -506.700072520441 -0.005728460727 -506.700603215019 -0.000530694579 -506.700834858007 -0.000231642988 -506.700889147150 -0.000054289143 -506.700906194144 -0.000017046994 -506.700911099669 -0.000004905525 -506.700912290171 -0.000001190502 -506.700915669381 -0.000003379209 -506.700916395545 -0.000000726165 -506.700916425859 -0.000000030313 -506.700916440451 -0.000000014592 -506.700916445763 -0.000000005312 -506.700916447080 -0.000000001317 -506.700916447464 -0.000000000384 -506.700916447567 -0.000000000103 -506.700916447590 -0.000000000023 -506.700916447598 -0.000000000009 -506.700916448 20 0.8998 5.003584523797e+02 -2.832852185789e+03 9.944437148434e+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. 0.8998 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.606683084677 -506.652915505035 -0.046232420357 -506.704022907464 -0.051107402429 -506.709628627123 -0.005605719659 -506.710194568414 -0.000565941292 -506.710329698819 -0.000135130405 -506.710361604895 -0.000031906076 -506.710369369728 -0.000007764833 -506.710392420736 -0.000023051008 -506.710393425277 -0.000001004541 -506.710393562115 -0.000000136838 -506.710393630174 -0.000000068059 -506.710393674738 -0.000000044564 -506.710393682938 -0.000000008200 -506.710393684935 -0.000000001997 -506.710393685216 -0.000000000281 -506.710393685270 -0.000000000054 -506.710393685281 -0.000000000011 -506.710393685274 0.000000000007 -506.710393685 19 0.9450 5.003449121126e+02 -2.832614067295e+03 9.943317084652e+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. 0.9450 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.614393027131 -506.661342838099 -0.046949810968 -506.714778841468 -0.053436003368 -506.720440169961 -0.005661328493 -506.721120647816 -0.000680477855 -506.721239193334 -0.000118545518 -506.721262202505 -0.000023009171 -506.721267118619 -0.000004916114 -506.721273539905 -0.000006421286 -506.721274313836 -0.000000773931 -506.721274360349 -0.000000046513 -506.721274402743 -0.000000042394 -506.721274412865 -0.000000010122 -506.721274415321 -0.000000002456 -506.721274415741 -0.000000000420 -506.721274415793 -0.000000000052 -506.721274415796 -0.000000000003 -506.721274415802 -0.000000000007 -506.721274416 18 0.9690 5.003295001360e+02 -2.832469278953e+03 9.942631739465e+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. 0.9690 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.621346299281 -506.669235667740 -0.047889368459 -506.725557412289 -0.056321744550 -506.731539223351 -0.005981811062 -506.732349594730 -0.000810371379 -506.732491983596 -0.000142388865 -506.732515383868 -0.000023400272 -506.732520587134 -0.000005203266 -506.732514233878 0.000006353256 -506.732515072273 -0.000000838395 -506.732515130946 -0.000000058674 -506.732515169685 -0.000000038739 -506.732515179964 -0.000000010279 -506.732515181749 -0.000000001785 -506.732515182036 -0.000000000287 -506.732515182053 -0.000000000017 -506.732515182 16 0.9827 5.003138328437e+02 -2.832427189880e+03 9.942437184137e+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. 0.9827 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.627962898297 -506.676717491799 -0.048754593502 -506.735857198302 -0.059139706503 -506.742298498019 -0.006441299717 -506.743239864151 -0.000941366132 -506.743408983222 -0.000169119072 -506.743431761279 -0.000022778057 -506.743436504268 -0.000004742989 -506.743460797555 -0.000024293287 -506.743461510354 -0.000000712799 -506.743461555855 -0.000000045501 -506.743461582655 -0.000000026800 -506.743461590119 -0.000000007464 -506.743461591270 -0.000000001151 -506.743461591446 -0.000000000175 -506.743461591467 -0.000000000021 -506.743461591 16 0.9910 5.003001418231e+02 -2.832503802752e+03 9.942809803314e+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. 0.9910 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.634458614107 -506.683873434072 -0.049414819966 -506.745433487094 -0.061560053022 -506.752348348631 -0.006914861536 -506.753409802187 -0.001061453556 -506.753591855274 -0.000182053087 -506.753612554878 -0.000020699604 -506.753616651621 -0.000004096743 -506.753657468949 -0.000040817328 -506.753658169526 -0.000000700576 -506.753658210253 -0.000000040727 -506.753658234377 -0.000000024124 -506.753658240523 -0.000000006146 -506.753658241400 -0.000000000878 -506.753658241541 -0.000000000140 -506.753658241554 -0.000000000013 -506.753658242 16 0.9963 5.002904186688e+02 -2.832708645782e+03 9.943791462539e+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. 0.9963 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.640758046412 -506.690638899293 -0.049880852881 -506.754110454584 -0.063471555291 -506.761406402318 -0.007295947734 -506.762562812905 -0.001156410586 -506.762745143025 -0.000182330121 -506.762763696937 -0.000018553912 -506.762767196056 -0.000003499119 -506.762802300812 -0.000035104756 -506.762803004564 -0.000000703752 -506.762803041702 -0.000000037137 -506.762803066131 -0.000000024429 -506.762803071479 -0.000000005347 -506.762803072126 -0.000000000647 -506.762803072237 -0.000000000111 -506.762803072250 -0.000000000013 -506.762803072 16 0.9998 5.002869113099e+02 -2.833062564624e+03 9.945476962112e+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. 0.9998 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.646917589414 -506.697049532222 -0.050131942809 -506.761742485269 -0.064692953046 -506.769273977495 -0.007531492226 -506.770489390269 -0.001215412774 -506.770661862834 -0.000172472565 -506.770678339723 -0.000016476889 -506.770681384724 -0.000003045001 -506.770716294237 -0.000034909513 -506.770716930487 -0.000000636250 -506.770716958872 -0.000000028385 -506.770716979845 -0.000000020973 -506.770716983824 -0.000000003979 -506.770716984376 -0.000000000553 -506.770716984451 -0.000000000075 -506.770716984455 -0.000000000004 -506.770716984 16 1.0021 5.002907026451e+02 -2.833573900600e+03 9.947901549772e+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. 1.0021 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.652956733163 -506.703176322353 -0.050219589190 -506.768248975605 -0.065072653252 -506.775856584499 -0.007607608894 -506.777071223357 -0.001214638858 -506.777224744281 -0.000153520924 -506.777239253591 -0.000014509311 -506.777241921657 -0.000002668066 -506.777277152116 -0.000035230459 -506.777277776175 -0.000000624058 -506.777277802856 -0.000000026681 -506.777277822435 -0.000000019579 -506.777277826003 -0.000000003568 -506.777277826479 -0.000000000477 -506.777277826537 -0.000000000058 -506.777277826549 -0.000000000011 -506.777277827 16 1.0037 5.003033350758e+02 -2.834262360590e+03 9.951158259202e+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 -506.658609434475 -506.708801899285 -0.050192464810 -506.773672440778 -0.064870541493 -506.781113054857 -0.007440614079 -506.782280367079 -0.001167312221 -506.782411600974 -0.000131233895 -506.782424274324 -0.000012673350 -506.782426617744 -0.000002343420 -506.782485304289 -0.000058686545 -506.782485926345 -0.000000622056 -506.782485950342 -0.000000023997 -506.782485966296 -0.000000015953 -506.782485969051 -0.000000002755 -506.782485969479 -0.000000000428 -506.782485969543 -0.000000000064 -506.782485969554 -0.000000000011 -506.782485970 16 1.0048 5.003251318742e+02 -2.835142687833e+03 9.955318960179e+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. 1.0048 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.663622387289 -506.713735175533 -0.050112788243 -506.778023502730 -0.064288327197 -506.785169965990 -0.007146463260 -506.786262388493 -0.001092422503 -506.786371613758 -0.000109225265 -506.786382664647 -0.000011050889 -506.786384785879 -0.000002121232 -506.786453387234 -0.000068601355 -506.786453961158 -0.000000573924 -506.786453982298 -0.000000021140 -506.786453995606 -0.000000013308 -506.786453998020 -0.000000002414 -506.786453998379 -0.000000000358 -506.786453998437 -0.000000000058 -506.786453998448 -0.000000000011 -506.786453998 16 1.0055 5.003544142836e+02 -2.836194239651e+03 9.960293321322e+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. 1.0055 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.668087156409 -506.718063575210 -0.049976418801 -506.781341140795 -0.063277565585 -506.788218252868 -0.006877112073 -506.789218049585 -0.000999796718 -506.789307003177 -0.000088953591 -506.789316553153 -0.000009549977 -506.789382161863 -0.000065608710 -506.789382899213 -0.000000737351 -506.789382954039 -0.000000054825 -506.789382984766 -0.000000030727 -506.789382991415 -0.000000006650 -506.789382992169 -0.000000000754 -506.789382992272 -0.000000000102 -506.789382992287 -0.000000000015 -506.789382992 15 1.0060 5.003874356124e+02 -2.837333796999e+03 9.965691173425e+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. 1.0060 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.671886162753 -506.721663843027 -0.049777680274 -506.783653821723 -0.061989978696 -506.790378898195 -0.006725076472 -506.791289771926 -0.000910873731 -506.791363538731 -0.000073766805 -506.791371907003 -0.000008368273 -506.791439587123 -0.000067680119 -506.791440293963 -0.000000706840 -506.791440340515 -0.000000046552 -506.791440365605 -0.000000025090 -506.791440371466 -0.000000005861 -506.791440372120 -0.000000000654 -506.791440372210 -0.000000000090 -506.791440372225 -0.000000000015 -506.791440372 15 1.0064 5.004185659944e+02 -2.838420125001e+03 9.970843003283e+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. 1.0064 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.673881863041 -506.723641781557 -0.049759918517 -506.785153956446 -0.061512174888 -506.791800360134 -0.006646403688 -506.792669916785 -0.000869556651 -506.792735912901 -0.000065996116 -506.792743653059 -0.000007740158 -506.792785374285 -0.000041721226 -506.792786028714 -0.000000654429 -506.792786069331 -0.000000040617 -506.792786092499 -0.000000023168 -506.792786097767 -0.000000005268 -506.792786098320 -0.000000000552 -506.792786098418 -0.000000000099 -506.792786098412 0.000000000006 -506.792786098 15 1.0067 5.004445850687e+02 -2.839334868872e+03 9.975189182956e+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. 1.0067 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.671463397809 -506.721910743580 -0.050447345771 -506.785631424842 -0.063720681263 -506.792564210428 -0.006932785585 -506.793532319195 -0.000968108767 -506.793599764855 -0.000067445661 -506.793607857570 -0.000008092715 -506.793628358781 -0.000020501211 -506.793629005043 -0.000000646261 -506.793629045909 -0.000000040866 -506.793629068625 -0.000000022717 -506.793629074118 -0.000000005493 -506.793629074713 -0.000000000595 -506.793629074778 -0.000000000065 -506.793629074790 -0.000000000012 -506.793629075 15 1.0070 5.004649549675e+02 -2.839910715593e+03 9.977917185097e+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. 1.0070 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.665558357439 -506.716924238052 -0.051365880613 -506.784504272208 -0.067580034157 -506.792136636878 -0.007632364670 -506.793346384738 -0.001209747860 -506.793425858889 -0.000079474151 -506.793435617832 -0.000009758943 -506.793430524157 0.000005093675 -506.793431217989 -0.000000693833 -506.793431266244 -0.000000048255 -506.793431293424 -0.000000027179 -506.793431299982 -0.000000006558 -506.793431300740 -0.000000000758 -506.793431300828 -0.000000000088 -506.793431300833 -0.000000000005 -506.793431301 15 1.0072 5.004412431061e+02 -2.839870001316e+03 9.977848986672e+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. 1.0072 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.660271155185 -506.712321777577 -0.052050622392 -506.784265341720 -0.071943564143 -506.792927192450 -0.008661850731 -506.794465529714 -0.001538337263 -506.794565043758 -0.000099514044 -506.794576886396 -0.000011842638 -506.794579159954 -0.000002273558 -506.794561963557 0.000017196397 -506.794562571956 -0.000000608399 -506.794562594188 -0.000000022233 -506.794562610133 -0.000000015944 -506.794562612536 -0.000000002403 -506.794562612949 -0.000000000412 -506.794562613036 -0.000000000088 -506.794562613023 0.000000000013 -506.794562613 16 1.0074 5.004707265002e+02 -2.839860733784e+03 9.977696669030e+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. 1.0074 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.650401646502 -506.702333368698 -0.051931722196 -506.781188799062 -0.078855430363 -506.792457133644 -0.011268334582 -506.794883161540 -0.002426027896 -506.795081193591 -0.000198032052 -506.795100736095 -0.000019542504 -506.795104179446 -0.000003443351 -506.795097580260 0.000006599186 -506.795098200422 -0.000000620162 -506.795098229771 -0.000000029349 -506.795098250813 -0.000000021043 -506.795098254444 -0.000000003631 -506.795098255008 -0.000000000563 -506.795098255080 -0.000000000072 -506.795098255085 -0.000000000006 -506.795098255 16 1.0076 5.004644380460e+02 -2.839883851515e+03 9.977869255411e+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. 1.0076 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.644026679392 -506.694739392438 -0.050712713046 -506.777011938260 -0.082272545822 -506.791588525813 -0.014576587554 -506.795026829028 -0.003438303214 -506.795422152780 -0.000395323752 -506.795453293158 -0.000031140378 -506.795458225929 -0.000004932771 -506.795470949501 -0.000012723571 -506.795471612085 -0.000000662585 -506.795471652905 -0.000000040820 -506.795471680136 -0.000000027230 -506.795471685839 -0.000000005704 -506.795471686496 -0.000000000657 -506.795471686591 -0.000000000095 -506.795471686595 -0.000000000003 -506.795471687 16 1.0078 5.004527389274e+02 -2.839367042568e+03 9.975428857918e+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. 1.0078 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.640405795422 -506.689495558768 -0.049089763346 -506.772021704468 -0.082526145700 -506.790686947346 -0.018665242878 -506.795174767551 -0.004487820206 -506.795921791836 -0.000747024285 -506.795970467214 -0.000048675378 -506.795976993172 -0.000006525958 -506.795987201927 -0.000010208755 -506.795987900174 -0.000000698247 -506.795987952055 -0.000000051881 -506.795987984939 -0.000000032884 -506.795987992887 -0.000000007948 -506.795987993590 -0.000000000703 -506.795987993671 -0.000000000081 -506.795987993686 -0.000000000016 -506.795987994 16 1.0080 5.004627713199e+02 -2.839402327951e+03 9.975551932548e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0080 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.636733716830 -506.683550266617 -0.046816549787 -506.763555803537 -0.080005536920 -506.788848889770 -0.025293086233 -506.794905124228 -0.006056234457 -506.796374099581 -0.001468975354 -506.796451075366 -0.000076975785 -506.796459981992 -0.000008906626 -506.796462258653 -0.000002276660 -506.796462824364 -0.000000565712 -506.796463425625 -0.000000601261 -506.796463447963 -0.000000022338 -506.796463454524 -0.000000006561 -506.796463456885 -0.000000002361 -506.796463457243 -0.000000000358 -506.796463457286 -0.000000000043 -506.796463457293 -0.000000000008 -506.796463457 17 1.0081 5.004477139120e+02 -2.838761293890e+03 9.972494078307e+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. 1.0081 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.635635032078 -506.681075369384 -0.045440337307 -506.757027517963 -0.075952148578 -506.787685533240 -0.030658015277 -506.794735277731 -0.007049744491 -506.796764877263 -0.002029599532 -506.796859776300 -0.000094899038 -506.796870196861 -0.000010420561 -506.796873391935 -0.000003195074 -506.796894948334 -0.000021556400 -506.796895553055 -0.000000604721 -506.796895576356 -0.000000023300 -506.796895584441 -0.000000008085 -506.796895587013 -0.000000002572 -506.796895587391 -0.000000000378 -506.796895587421 -0.000000000030 -506.796895587426 -0.000000000005 -506.796895587 17 1.0082 5.004529805670e+02 -2.838873536801e+03 9.973003723003e+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. 1.0082 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.632649953955 -506.675691598490 -0.043041644534 -506.740148836280 -0.064457237790 -506.783402940507 -0.043254104228 -506.793114753634 -0.009711813127 -506.796976894558 -0.003862140924 -506.797092182298 -0.000115287740 -506.797107637242 -0.000015454944 -506.797113699479 -0.000006062237 -506.797159929760 -0.000046230281 -506.797160579508 -0.000000649748 -506.797160612079 -0.000000032571 -506.797160626777 -0.000000014698 -506.797160630912 -0.000000004135 -506.797160631402 -0.000000000489 -506.797160631465 -0.000000000063 -506.797160631471 -0.000000000006 -506.797160631 17 1.0083 5.004615024424e+02 -2.838523168068e+03 9.971255385869e+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. 1.0083 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.632445959542 -506.674370639087 -0.041924679545 -506.730406867464 -0.056036228377 -506.781490778147 -0.051083910682 -506.792702540556 -0.011211762409 -506.797471002815 -0.004768462259 -506.797585241360 -0.000114238545 -506.797602909684 -0.000017668325 -506.797609968358 -0.000007058674 -506.797657633038 -0.000047664680 -506.797658298964 -0.000000665927 -506.797658334090 -0.000000035126 -506.797658350411 -0.000000016321 -506.797658354822 -0.000000004411 -506.797658355321 -0.000000000500 -506.797658355389 -0.000000000067 -506.797658355396 -0.000000000008 -506.797658355 17 1.0084 5.004445867796e+02 -2.838329396813e+03 9.970347494578e+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. 1.0084 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 0.000 139.649 0.908 140.042 2.843 -0.247 136.837 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 C C C H H H H C H H C H H H C C H C C C C C C H H H H H H H H H H 13 13 13 1 1 1 1 13 1 1 13 1 1 1 13 13 1 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 -0.00803 0.06640 0.05780 0.00054 0.00534 -0.00042 0.00066 -0.00331 0.00185 0.00131 0.04375 0.00040 -0.00003 0.00165 0.38904 -0.00566 0.00027 0.01753 -0.04349 0.04182 -0.19306 0.04261 -0.01594 -0.00144 0.00072 0.00013 -0.00187 -0.02469 0.01397 -0.02598 -0.00750 0.00029 0.00045 -4.51554 37.32169 32.49067 1.21136 11.93597 -0.93837 1.47227 -1.86098 4.13618 2.92118 24.59156 0.90130 -0.06761 3.67729 218.67694 -3.18208 0.59334 9.85500 -24.44667 23.50487 -108.52087 23.95119 -8.95778 -3.20796 1.60486 0.28770 -4.17904 -55.17546 31.23293 -58.07079 -16.76402 0.64519 0.99757 -1.61126 13.31731 11.59348 0.43224 4.25905 -0.33483 0.52534 -0.66404 1.47589 1.04235 8.77488 0.32161 -0.02412 1.31215 78.02937 -1.13544 0.21172 3.51651 -8.72318 8.38712 -38.72295 8.54638 -3.19636 -1.14468 0.57265 0.10266 -1.49119 -19.68798 11.14468 -20.72110 -5.98182 0.23022 0.35596 -1.50622 12.44918 10.83772 0.40407 3.98141 -0.31301 0.49110 -0.62076 1.37968 0.97440 8.20286 0.30064 -0.02255 1.22661 72.94278 -1.06143 0.19792 3.28728 -8.15453 7.84038 -36.19867 7.98926 -2.98799 -1.07006 0.53532 0.09597 -1.39398 -18.40455 10.41818 -19.37033 -5.59188 0.21521 0.33275 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 0.016375 -0.004986 0.016034 -0.003054 0.010864 -0.000509 0.008288 -0.008426 -0.011715 0.000166 -0.018947 -0.004862 -0.005870 -0.001480 0.016780 -0.010884 -0.010335 0.009686 -0.035966 0.008849 0.011775 0.006549 -0.023970 -0.011233 0.007786 0.000672 0.010732 0.011627 -0.050590 0.007759 0.007786 -0.003242 0.003199 -0.006620 -0.013333 -0.005541 0.007363 -0.002818 -0.004035 -0.005331 0.023160 0.018094 0.001213 0.014062 0.004604 -0.002149 0.003720 -0.262154 -0.019741 -0.005321 -0.001272 0.010958 -0.008110 0.538256 -0.000576 0.011585 0.005989 -0.002757 -0.003435 -0.017931 -0.007855 0.067951 -0.004034 -0.016055 0.002725 0.002836 -0.009755 0.018319 -0.010493 -0.004309 -0.008046 0.004544 -0.002956 -0.014734 -0.006379 -0.001379 0.004886 0.000257 0.008018 -0.002240 0.245374 0.030625 0.015656 -0.008414 0.025008 -0.000739 -0.550031 -0.005973 0.012385 0.005244 -0.005029 0.002762 0.007199 -0.003772 -0.017360 -0.003725 0.008269 0.000518 -0.006035 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 0.019093 -0.012297 -0.030682 0.009655 0.011088 -0.000258 -0.002068 -0.021264 0.001276 -0.010910 -0.019403 0.004371 -0.000957 -0.005546 -0.339824 0.003315 -0.005078 0.003825 -0.021253 -0.006961 0.006902 0.010385 0.008564 0.001444 -0.014387 -0.008705 0.000094 -0.005126 -0.017034 0.005749 0.008374 0.009128 0.009758 -0.012822 -0.028639 -0.036060 -0.006850 0.006170 -0.006916 0.000849 -0.000088 -0.002040 0.006441 -0.010960 0.001036 -0.001791 -0.002723 -0.614570 0.017354 0.007055 0.004933 0.018762 0.004350 0.754815 -0.001446 -0.002924 0.011682 0.001062 0.005376 0.002091 -0.001812 -0.032297 -0.001986 0.001253 -0.000413 -0.008321 -0.004523 0.012142 0.023890 -0.007226 0.004673 -0.001844 0.001136 -0.005588 -0.004078 -0.008617 0.032746 0.005592 0.002196 0.002282 0.404765 0.009989 -0.006755 0.002125 0.004398 -0.006959 -0.009503 0.007352 0.005947 0.000559 -0.003983 0.001362 0.000935 -0.011379 -0.011297 0.012240 0.001303 0.002163 -0.000344 -0.5494 0.7146 -0.433 0.0241 0.5316 0.8467 0.8352 0.4548 -0.3093 -0.0186 -0.013 0.0315 -2.491 -1.739 4.23 -0.889 -0.621 1.509 -0.831 -0.58 1.411 1 C 13 0.8158 0.3965 0.421 -0.1894 0.871 -0.4533 -0.5464 0.2901 0.7857 -0.0257 -0.017 0.0427 -3.454 -2.278 5.733 -1.233 -0.813 2.046 -1.152 -0.76 1.912 2 C 13 0.4851 -0.182 0.8553 0.5132 0.8512 -0.11 0.708 -0.4923 -0.5063 -0.036 -0.0271 0.0632 -4.835 -3.64 8.475 -1.725 -1.299 3.024 -1.613 -1.214 2.827 3 C 13 0.7552 -0.1479 0.6386 -0.4282 0.6263 0.6515 0.4963 0.7654 -0.4097 -0.0107 -0.0068 0.0175 -5.729 -3.603 9.332 -2.044 -1.286 3.33 -1.911 -1.202 3.113 4 H 1 0.043 -0.5486 0.835 -0.5479 0.6859 0.4789 0.8355 0.478 0.2711 -0.0108 -0.0084 0.0192 -5.762 -4.488 10.249 -2.056 -1.601 3.657 -1.922 -1.497 3.419 5 H 1 0.6641 0.5354 0.5218 -0.4918 0.8385 -0.2345 -0.5631 -0.1009 0.8202 -0.0062 -0.0034 0.0095 -3.282 -1.797 5.079 -1.171 -0.641 1.812 -1.095 -0.599 1.694 6 H 1 0.1531 0.9168 -0.3687 -0.0014 0.3733 0.9277 0.9882 -0.1415 0.0585 -0.0061 -0.0025 0.0086 -3.273 -1.334 4.607 -1.168 -0.476 1.644 -1.092 -0.445 1.537 7 H 1 0.7814 0.4384 0.4441 -0.4398 -0.118 0.8903 -0.4427 0.891 -0.1006 -0.0204 -0.014 0.0344 -2.738 -1.872 4.61 -0.977 -0.668 1.645 -0.913 -0.624 1.538 8 C 13 0.9465 0.0036 0.3228 -0.3186 0.1716 0.9322 0.0521 0.9852 -0.1635 -0.0124 -0.0064 0.0188 -6.619 -3.432 10.051 -2.362 -1.225 3.587 -2.208 -1.145 3.353 9 H 1 0.5868 0.7544 0.294 -0.5603 0.1162 0.8201 -0.5846 0.646 -0.4909 -0.0106 -0.007 0.0176 -5.673 -3.735 9.407 -2.024 -1.333 3.357 -1.892 -1.246 3.138 10 H 1 0.7595 0.5735 -0.307 0.5746 -0.3703 0.7298 -0.3048 0.7307 0.6108 -0.0292 -0.0204 0.0495 -3.914 -2.732 6.646 -1.397 -0.975 2.372 -1.306 -0.911 2.217 11 C 13 0.8696 -0.4412 0.2214 -0.4061 -0.3843 0.8291 0.2808 0.8109 0.5134 -0.0068 -0.0028 0.0097 -3.636 -1.516 5.153 -1.298 -0.541 1.839 -1.213 -0.506 1.719 12 H 1 0.9793 0.1786 0.0957 -0.1533 0.9618 -0.2266 -0.1325 0.2073 0.9693 -0.0062 -0.0025 0.0087 -3.318 -1.341 4.659 -1.184 -0.479 1.663 -1.107 -0.447 1.554 13 H 1 0.822 0.3926 0.4124 -0.2051 -0.4716 0.8577 -0.5312 0.7896 0.3071 -0.0055 -0.0028 0.0083 -2.932 -1.517 4.449 -1.046 -0.541 1.588 -0.978 -0.506 1.484 14 H 1 0.8081 0.2678 0.5246 0.0158 0.8804 -0.4739 -0.5888 0.3913 0.7073 -0.4948 -0.4861 0.9809 -66.392 -65.233 131.625 -23.69 -23.277 46.967 -22.146 -21.759 43.905 15 C 13 1.0E-4 0.9822 -0.1877 0.9422 -0.063 -0.329 0.335 0.1768 0.9255 -0.0216 -0.0172 0.0388 -2.905 -2.303 5.209 -1.037 -0.822 1.859 -0.969 -0.768 1.737 16 C 13 0.8883 0.4458 -0.1107 -0.3757 0.8438 0.3833 0.2642 -0.2989 0.917 -0.0138 -0.0061 0.0199 -7.343 -3.27 10.613 -2.62 -1.167 3.787 -2.449 -1.091 3.54 17 H 1 -0.216 -0.1432 0.9658 -0.325 0.9433 0.0672 0.9207 0.2993 0.2503 -0.0098 -0.0024 0.0123 -1.319 -0.327 1.647 -0.471 -0.117 0.588 -0.44 -0.109 0.549 18 C 13 0.9069 0.3393 -0.2498 -0.291 0.9332 0.211 0.3047 -0.1186 0.945 -0.0491 0.0186 0.0305 -6.587 2.493 4.093 -2.35 0.89 1.461 -2.197 0.832 1.365 19 C 13 0.195 0.8816 0.4297 -0.5326 -0.2728 0.8012 0.8236 -0.3851 0.4163 -0.013 -0.0013 0.0143 -1.75 -0.169 1.919 -0.624 -0.06 0.685 -0.584 -0.056 0.64 20 C 13 -0.5706 0.0073 0.8212 0.8152 -0.1156 0.5675 0.099 0.9933 0.06 -1.0746 0.5362 0.5384 -144.201 71.957 72.244 -51.455 25.676 25.778 -48.1 24.002 24.098 21 C 13 0.3747 -0.6504 0.6608 -0.5131 0.4482 0.732 0.7722 0.6133 0.1658 -0.014 -5.0E-4 0.0145 -1.883 -0.061 1.944 -0.672 -0.022 0.694 -0.628 -0.021 0.648 22 C 13 0.9659 -0.2349 0.1089 -0.2387 -0.6451 0.7259 0.1003 0.7271 0.6791 -0.0264 0.0081 0.0183 -3.54 1.082 2.458 -1.263 0.386 0.877 -1.181 0.361 0.82 23 C 13 0.8877 -0.044 -0.4582 -0.0562 0.9776 -0.2028 0.4569 0.2058 0.8654 -0.0173 0.0058 0.0115 -9.249 3.09 6.159 -3.3 1.102 2.198 -3.085 1.031 2.055 24 H 1 0.5203 0.7979 0.3043 -0.2835 -0.1747 0.9429 0.8056 -0.5769 0.1353 -0.0137 -0.0046 0.0183 -7.287 -2.46 9.746 -2.6 -0.878 3.478 -2.431 -0.821 3.251 25 H 1 0.6322 0.7137 -0.3017 -0.2224 0.5401 0.8117 0.7423 -0.446 0.5002 -0.0117 0.0022 0.0095 -6.254 1.172 5.082 -2.232 0.418 1.813 -2.086 0.391 1.695 26 H 1 -6.0E-4 0.9993 -0.0371 -0.4236 0.0334 0.9052 0.9058 0.0162 0.4233 -0.018 0.0063 0.0117 -9.586 3.337 6.248 -3.42 1.191 2.23 -3.197 1.113 2.084 27 H 1 0.1689 0.7645 0.6221 -0.2449 -0.5788 0.7778 0.9547 -0.2837 0.0894 -0.0182 0.0053 0.013 -9.736 2.81 6.926 -3.474 1.003 2.471 -3.248 0.937 2.31 28 H 1 0.8441 0.1432 0.5167 -0.5234 0.0108 0.852 -0.1164 0.9896 -0.0841 -0.0733 0.0023 0.0709 -39.083 1.247 37.836 -13.946 0.445 13.501 -13.037 0.416 12.621 29 H 1 -0.2158 0.7101 -0.6702 0.6466 -0.4104 -0.643 0.7317 0.5721 0.3706 -0.0173 0.0061 0.0112 -9.248 3.247 6.002 -3.3 1.158 2.141 -3.085 1.083 2.002 30 H 1 -0.2996 0.9535 -0.0321 -0.4568 -0.1138 0.8822 0.8376 0.279 0.4697 -0.0187 0.0075 0.0113 -9.993 3.976 6.017 -3.566 1.419 2.147 -3.333 1.326 2.007 31 H 1 0.7933 -0.5898 0.1509 -0.2197 -0.0461 0.9745 0.5678 0.8062 0.1661 -0.0101 5.0E-4 0.0096 -5.393 0.271 5.121 -1.924 0.097 1.827 -1.799 0.09 1.708 32 H 1 PT64274S Mon Jul 7 17:03:58 2025 -10.29228 -10.29186 -10.29143 -10.29062 -10.28924 -10.28808 -10.28491 -10.27874 -0.98086 -0.91971 -0.85078 -0.82739 -0.81910 -0.79235 -0.77929 -0.70455 -0.69184 -0.66867 -0.63562 -0.60896 -0.59281 -0.56537 -0.56241 -0.55951 -0.54760 -0.51956 -0.51317 -0.48650 -0.47686 -0.46832 -0.45511 -0.45260 -0.44574 -0.43618 -0.42662 -0.42062 -0.41367 -0.40729 -0.39692 -0.38796 -0.37933 -0.37114 -0.36892 -0.28013 0.04148 0.12506 0.14223 0.15051 0.16099 0.16664 0.18441 0.18490 0.19264 0.19744 0.20331 0.20711 0.21855 0.22190 0.22533 0.23554 0.24123 0.24984 0.25811 0.26383 0.26985 0.27786 0.28794 0.29059 0.29610 0.29904 0.30640 0.32401 0.33353 0.33747 0.36098 0.38304 0.39011 0.39803 0.42379 0.43374 0.48939 0.50456 0.50792 0.51923 0.53041 0.54077 0.56015 0.58641 0.59199 0.60022 0.61991 0.62355 0.63888 0.64695 0.66029 0.66947 0.67472 0.67614 0.68239 0.69282 0.70359 0.71557 0.72261 0.72449 0.72653 0.73455 0.73678 0.74194 0.74714 0.75643 0.76096 0.76324 0.76539 0.76752 0.77267 0.77864 0.78120 0.78226 0.79066 0.79601 0.79940 0.80158 0.80809 0.81233 0.81460 0.82178 0.83243 0.84185 0.85384 0.85859 0.86922 0.88410 0.89112 0.91324 0.94112 0.96351 0.97752 1.01313 1.04627 1.05638 1.08319 1.08957 1.11674 1.13400 1.16446 1.20698 1.24068 1.25776 1.26576 1.30395 1.32769 1.36181 1.38031 1.40184 1.41666 1.42943 1.44904 1.45798 1.50102 1.51647 1.54999 1.57737 1.60626 1.62842 1.63586 1.65040 1.67196 1.68605 1.70123 1.71537 1.73742 1.76281 1.77399 1.78001 1.80113 1.80426 1.81309 1.83234 1.83740 1.84150 1.85421 1.86135 1.87198 1.87972 1.89102 1.90002 1.91062 1.91455 1.92640 1.92821 1.93333 1.94410 1.95312 1.96461 1.97835 1.98250 1.98984 1.99367 2.00077 2.01391 2.01623 2.02885 2.03888 2.04088 2.05895 2.07244 2.08472 2.10015 2.10310 2.11237 2.13239 2.14110 2.14416 2.15912 2.17079 2.17467 2.20013 2.22077 2.22348 2.24486 2.25332 2.26042 2.29230 2.30848 2.33287 2.34771 2.37247 2.38871 2.40850 2.41533 2.42215 2.43472 2.45099 2.48078 2.49776 2.52384 2.53897 2.54890 2.56112 2.60321 2.62228 2.63028 2.65677 2.66988 2.68833 2.70241 2.70790 2.72167 2.73649 2.76561 2.78669 2.79239 2.81907 2.84357 2.85306 2.92084 2.92750 2.93110 2.95684 2.96486 2.97242 2.97893 2.99647 3.02251 3.02421 3.04509 3.05390 3.08473 3.10156 3.11189 3.12579 3.13015 3.15704 3.18045 3.19695 3.22944 3.26830 -10.30049 -10.29508 -10.29426 -10.29185 -10.29177 -10.29163 -10.29153 -10.29119 -10.29046 -10.28972 -10.28942 -10.28838 -10.28559 -0.97175 -0.92504 -0.85648 -0.82865 -0.81716 -0.78466 -0.78121 -0.70800 -0.69598 -0.66950 -0.63387 -0.61018 -0.59695 -0.56986 -0.56160 -0.55505 -0.52943 -0.52289 -0.51637 -0.48745 -0.47607 -0.47063 -0.45830 -0.45453 -0.44727 -0.43704 -0.42605 -0.42127 -0.40994 -0.40762 -0.39660 -0.38900 -0.37561 -0.37208 -0.36548 -0.25520 0.01757 0.12442 0.14223 0.15127 0.16187 0.16688 0.18346 0.18456 0.19327 0.19742 0.20287 0.20731 0.21620 0.22159 0.22524 0.23791 0.24405 0.24935 0.25861 0.26696 0.26987 0.27991 0.28759 0.29329 0.29405 0.29901 0.31047 0.32686 0.33209 0.33755 0.36191 0.38652 0.39097 0.40268 0.41820 0.43365 0.48788 0.50468 0.50733 0.52037 0.52879 0.54293 0.56556 0.57921 0.59182 0.60364 0.61729 0.63418 0.63566 0.64789 0.65167 0.66577 0.67218 0.67846 0.68251 0.69179 0.70411 0.71573 0.71820 0.72131 0.72644 0.73414 0.73737 0.74139 0.74858 0.75594 0.76046 0.76308 0.76462 0.76865 0.77223 0.77508 0.78175 0.78250 0.78591 0.79388 0.79843 0.80214 0.80778 0.81262 0.81558 0.82171 0.83152 0.84077 0.85212 0.85826 0.87002 0.88238 0.88898 0.91605 0.94282 0.96510 0.97870 1.01962 1.04588 1.05575 1.07980 1.09213 1.12236 1.13251 1.16793 1.20728 1.24202 1.25825 1.26573 1.30508 1.33028 1.36337 1.38135 1.40381 1.41575 1.43146 1.44821 1.45703 1.49753 1.51661 1.54750 1.57441 1.60006 1.62516 1.63350 1.65209 1.67132 1.68584 1.70339 1.71228 1.74117 1.76498 1.77582 1.77885 1.79716 1.80324 1.82268 1.83281 1.83806 1.83991 1.85498 1.86136 1.86987 1.87937 1.89050 1.89764 1.90749 1.91353 1.92634 1.93064 1.93521 1.93922 1.95790 1.96980 1.97450 1.98633 1.98933 1.99105 2.00077 2.01318 2.01751 2.02763 2.03750 2.04303 2.06021 2.07087 2.08005 2.08879 2.10523 2.11200 2.13232 2.13968 2.14373 2.16013 2.16817 2.17343 2.19770 2.21915 2.22311 2.24816 2.25137 2.25601 2.29692 2.30802 2.33301 2.34813 2.37060 2.38668 2.40729 2.41801 2.42073 2.43725 2.45903 2.48179 2.49409 2.52101 2.53809 2.54186 2.56311 2.60517 2.62347 2.63151 2.66108 2.67255 2.68830 2.70137 2.70924 2.72143 2.73375 2.76433 2.78575 2.79932 2.82159 2.83894 2.85311 2.92134 2.92811 2.93456 2.95635 2.96576 2.97400 2.97947 3.00160 3.02177 3.02574 3.04472 3.05423 3.08376 3.10265 3.11319 3.12596 3.13028 3.15750 3.18225 3.19737 3.22789 3.26519 2.08510718e-01 -1.15569888e-01 -1.39566081e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -506.691850 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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 -0.10581 -0.10531 -0.10505 -0.10461 -0.10414 -0.10362 -0.10325 -0.10271 -0.10158 -0.10178 -0.10094 -0.09959 -0.09753 -0.09460 -0.09064 -0.08543 -0.07887 -0.07095 -0.06181 -0.05161 -0.04066 -0.02942 -0.01854 -0.00907 -0.00240 0.00000 -0.00219 -0.00758 -0.01436 -0.02127 -0.02759 -0.03278 -0.03653 -0.03896 -0.04069 -0.04210 -0.04321 -0.04436 -0.04546 -0.04644 -0.04735 -0.04818 -0.04894 -0.04968 -0.05036 -0.05098 -0.05155 -0.05206 -0.05251 -0.05291 -0.05324 -6.61395 -6.36396 -6.10508 -5.84681 -5.58940 -5.33648 -5.07400 -4.81468 -4.57224 -4.30565 -4.03908 -3.77056 -3.50164 -3.23265 -2.96353 -2.69425 -2.42488 -2.15547 -1.88604 -1.61661 -1.34717 -1.07773 -0.80830 -0.53890 -0.26952 0.00000 0.26952 0.53889 0.80827 1.07768 1.34709 1.61644 1.88550 2.15339 2.42126 2.68989 2.95851 3.22155 3.48674 3.75571 4.02454 4.29269 4.56001 4.82611 5.09427 5.36249 5.63103 5.89865 6.16507 6.42774 6.68763 0.5300 -0.2937 -0.3547 0.7021 -81.2844 -81.4492 -82.3028 -0.0898 0.2339 -0.9247 0.3945 0.2296 -0.6240 -0.0898 0.2339 -0.9247 9.7242 -1.6950 0.0867 -1.2965 0.5942 0.8457 1.4961 0.8685 -2.3054 -0.3563 -2929.8274 -628.8675 -358.6596 -9.7597 25.5821 -5.5303 -1.7937 -12.5460 -2.0827 -588.5932 -536.2393 -165.2834 -0.8313 -0.9001 0.8429