Gaussian 16 26-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 22 22 (5D, 7F) def2SVP 124.0957 0 1 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;16;22;5;6;7;8;9;10;15;17;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.711,-.4772,-.3735;-2.3954,.8304,-.7394;-2.1596,-.4808,1.089;-3.1899,.001,.1677;-2.7578,.9807,-1.7604;-1.8534,1.6936,-.3095;-1.6027,.2643,1.6825;-2.3217,-1.4369,1.5955;-1.778,-1.3636,-1.0036;-4.096,-.5416,-.1043;.2264,-.1192,-.2613;.6363,1.1558,-.0929;.9424,-1.2426,-.1741;1.9622,1.1303,.6278;.3847,1.9767,-.7695;2.445,-1.0418,-.2871;.5519,-2.2156,.1362;1.8459,.7653,1.6668;2.4473,2.1153,.6541;2.8451,-1.3503,-1.2685;2.9045,-1.7077,.4729;2.8615,.2856,-.0912; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9630279.1.houk_pod_xgold.q/Gau-14017.inp" -scrdir="/work/9630279.1.houk_pod_xgold.q/" nproc=12 mem=24GB #p uwb97xd guess=(mix,always) def2svp irc=(LQA,calcfc,maxpoints=25) 1/10=4,18=10,26=3,38=1,42=25,44=3,45=2,172=1/1,23 2/12=2,17=6,18=5,29=1,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/10=4,18=10,26=3,42=25,44=3,45=2/23(2) 2/29=1/2 99/5=20/99 2/29=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 7/10=1,25=1/1,2,3,16 1/18=10,26=3,42=25,44=3,45=2/23(-8) 2/29=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/5=20,9=1/99 D-TS-BCB-cyclohexadiene-O-2-fo_tight_redo_irc 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 12 12 12 12 1 1 1 1 1 1 12 12 12 12 1 12 1 1 1 1 1 16 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 0 0 0 0 1 1 1 1 1 1 0 0 0 0 1 0 1 1 1 1 1 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 22 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. -10.33240 -10.32892 -10.30550 -10.28314 -10.26620 -1.10726 -1.03356 -0.88494 -0.83568 -0.79910 -0.71942 -0.71269 -0.68367 -0.67809 -0.62383 -0.58126 -0.56164 -0.54963 -0.53531 -0.52423 -0.50814 -0.48931 -0.47825 -0.46828 -0.45667 -0.44549 -0.43710 -0.39954 -0.35626 -0.33771 -0.32145 -0.23887 0.01040 0.12166 0.12320 0.15634 0.16619 0.16779 0.17787 0.18832 0.20270 0.20638 0.21952 0.22513 0.23783 0.24163 0.25240 0.25818 0.25971 0.27392 0.30434 0.33291 0.34875 0.35604 0.38325 0.44479 0.46462 0.47026 0.48068 0.50658 0.52241 0.53958 0.54605 0.57489 0.58644 0.59257 0.60222 0.60909 0.61582 0.61913 0.65602 0.66860 0.67999 0.69622 0.70080 0.71410 0.72373 0.72834 0.73594 0.74055 0.74370 0.75088 0.75320 0.75890 0.76757 0.77306 0.78454 0.79890 0.80243 0.81953 0.82717 0.85526 0.86031 0.88028 0.89841 0.93455 0.95257 0.96267 0.97745 1.00743 1.05905 1.10117 1.13571 1.14875 1.22380 1.26948 1.30506 1.34006 1.37209 1.40847 1.46108 1.48721 1.49155 1.51419 1.52838 1.54985 1.57599 1.60572 1.65646 1.67525 1.70538 1.72873 1.73614 1.74351 1.76077 1.77277 1.78301 1.79169 1.81094 1.83670 1.87106 1.88176 1.89188 1.89783 1.92157 1.92454 1.94213 1.96099 1.97375 1.98632 1.99365 1.99620 2.00712 2.01807 2.04405 2.05013 2.06385 2.07064 2.08015 2.10282 2.16071 2.16715 2.18225 2.19168 2.21466 2.27359 2.29101 2.32239 2.33561 2.34865 2.37382 2.40632 2.44463 2.44877 2.46525 2.51053 2.53924 2.54341 2.57442 2.62817 2.66348 2.68242 2.70659 2.73579 2.76919 2.80911 2.82554 2.87161 2.90252 2.91209 2.95207 2.96438 2.97631 2.99137 3.00846 3.02393 3.05675 3.07479 3.13831 3.18257 3.23578 3.28776 3.33249 3.48552 3.59768 -19.23433 -10.34770 -10.34481 -10.33401 -10.33374 -10.33240 -10.32892 -10.30550 -10.28314 -10.26620 -1.10726 -1.03356 -0.88494 -0.83568 -0.79910 -0.71942 -0.71269 -0.68367 -0.67809 -0.62383 -0.58126 -0.56164 -0.54963 -0.53531 -0.52423 -0.50814 -0.48931 -0.47825 -0.46828 -0.45667 -0.44549 -0.43710 -0.39954 -0.35626 -0.33771 -0.32145 -0.23887 0.01040 0.12166 0.12320 0.15634 0.16619 0.16779 0.17787 0.18832 0.20270 0.20638 0.21952 0.22513 0.23783 0.24163 0.25240 0.25818 0.25971 0.27392 0.30434 0.33291 0.34875 0.35604 0.38325 0.44479 0.46462 0.47026 0.48068 0.50658 0.52241 0.53958 0.54605 0.57489 0.58644 0.59257 0.60222 0.60909 0.61582 0.61913 0.65602 0.66860 0.67999 0.69622 0.70080 0.71410 0.72373 0.72834 0.73594 0.74055 0.74370 0.75088 0.75320 0.75890 0.76757 0.77306 0.78454 0.79890 0.80243 0.81953 0.82717 0.85526 0.86031 0.88028 0.89841 0.93455 0.95257 0.96267 0.97745 1.00743 1.05905 1.10117 1.13571 1.14875 1.22380 1.26948 1.30506 1.34006 1.37209 1.40847 1.46108 1.48721 1.49155 1.51419 1.52838 1.54985 1.57599 1.60572 1.65646 1.67525 1.70538 1.72873 1.73614 1.74351 1.76077 1.77277 1.78301 1.79169 1.81094 1.83670 1.87106 1.88176 1.89188 1.89783 1.92157 1.92454 1.94213 1.96099 1.97375 1.98632 1.99365 1.99620 2.00712 2.01807 2.04405 2.05013 2.06385 2.07064 2.08015 2.10282 2.16071 2.16715 2.18225 2.19168 2.21466 2.27359 2.29101 2.32239 2.33561 2.34865 2.37382 2.40632 2.44463 2.44877 2.46525 2.51053 2.53924 2.54341 2.57442 2.62817 2.66348 2.68242 2.70659 2.73579 2.76919 2.80911 2.82554 2.87161 2.90252 2.91209 2.95207 2.96438 2.97631 2.99137 3.00846 3.02393 3.05675 3.07479 3.13831 3.18257 3.23578 3.28776 3.33249 3.48552 3.59768 -3.9348 -1.4724 0.0252 4.2014 -60.8675 -57.1006 -59.9774 0.7842 3.1617 -0.9722 -1.5523 2.2145 -0.6622 0.7842 3.1617 -0.9722 -32.9222 -1.3263 -0.7578 6.9306 -15.5745 -5.0978 0.5541 -0.1602 -0.5696 5.1337 -1707.8800 -364.9417 -200.6767 16.5158 30.9558 15.3151 -6.7721 5.2211 -4.1585 -322.0686 -302.7600 -95.1368 -1.0014 2.2018 0.9862 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;16;22;5;6;7;8;9;10;15;17;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.4211,-.4093,-.3566;-2.435,.6844,-.7939;-2.2484,-.6065,.9538;-3.3438,.1808,.2948;-2.7921,.6405,-1.8358;-2.073,1.7181,-.6187;-1.7804,-.0785,1.8069;-2.4548,-1.6426,1.2715;-1.5742,-1.2921,-.9963;-4.4163,.113,.359;.0579,-.1526,-.2136;.5886,1.0976,.0978;.9349,-1.2306,-.2711;2.0262,1.1921,.5062;-.0431,1.9825,.1834;2.4146,-1.0595,-.1189;.5571,-2.2483,-.4201;2.1044,1.0441,1.6107;2.4414,2.1903,.2905;2.9472,-1.5946,-.9292;2.7415,-1.5431,.8359;2.8441,.2725,-.1718; 0.000000 1.554148 0.000000 1.562177 2.180774 0.000000 2.114071 1.504953 1.501363 0.000000 2.273717 1.102263 3.103628 2.248354 0.000000 2.240446 1.109194 2.812014 2.193815 1.777562 0.000000 2.217905 2.788345 1.107081 2.190488 3.848368 3.032676 0.000000 2.289146 3.111492 1.103168 2.251488 3.870643 3.874670 1.785405 0.000000 1.100879 2.165260 2.174263 2.639659 2.433704 3.074514 3.061545 2.457921 0.000000 3.123460 2.362508 2.360346 1.076550 2.780913 3.003930 3.013545 2.786097 3.447976 0.000000 1.508004 2.692964 2.624548 3.455684 3.373934 2.864350 2.732621 3.277140 2.138952 4.518578 0.000000 2.552698 3.179302 3.418389 4.042688 3.921350 2.825330 3.148997 4.260091 3.403728 5.107538 1.393357 0.000000 2.496556 3.911127 3.467484 4.540922 4.454231 4.226524 3.608045 3.746913 2.612536 5.553189 1.390906 2.382598 0.000000 3.897811 4.674409 4.659144 5.468502 5.385649 4.283143 4.218535 5.357260 4.625099 6.533919 2.490009 1.497453 2.768550 0.000000 2.812654 2.891558 3.487059 3.762055 3.665373 2.198551 3.146644 4.487870 3.802425 4.759277 2.173952 1.090570 3.389261 2.238488 0.000000 3.897747 5.197681 4.806232 5.905038 5.740067 5.301324 4.718968 5.097481 4.090839 6.947307 2.526957 2.834530 1.497361 2.368849 3.922438 0.000000 2.701742 4.206335 3.529040 4.650712 4.644025 4.763334 3.889856 3.507164 2.406060 5.560386 2.164207 3.385844 1.095625 3.853843 4.315480 2.225761 0.000000 4.290894 5.149504 4.701360 5.670967 6.001408 4.782781 4.048433 5.302735 5.078000 6.704717 2.991290 2.142269 3.175411 1.117127 2.743989 2.740933 4.166211 0.000000 4.700684 5.217604 5.500642 6.124345 5.857762 4.629229 5.026987 6.294965 5.468882 7.165823 3.379989 2.159687 3.779992 1.102461 2.495534 3.275672 4.874081 1.780560 0.000000 4.562398 5.846414 5.613986 6.650397 6.225586 6.022732 5.668744 5.833297 4.532066 7.667939 3.307495 3.723688 2.148269 3.267172 4.793261 1.107533 2.529614 3.758195 4.008666 0.000000 4.476058 5.866369 5.078422 6.347911 6.521295 5.994249 4.851270 5.215444 4.695257 7.362366 3.199464 3.486155 2.141716 2.846398 4.539779 1.119061 2.616486 2.774858 3.785025 1.777812 0.000000 4.323331 5.331543 5.288983 6.206167 5.888223 5.144627 5.042209 5.816260 4.759121 7.281539 2.818685 2.416750 2.431961 1.405088 3.374308 1.400577 3.412629 2.078402 2.013436 2.017534 2.079107 0.000000 3.4763530 0.7602969 0.6929643 Grimme-D2 -0.0132156329 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= 210 210 210 210 210 MxSgAt= 22 MxSgA2= 22. 0 forward 124.0957 0 1 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;16;22;5;6;7;8;9;10;15;17;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.711,-.4772,-.3735;-2.3954,.8304,-.7394;-2.1596,-.4808,1.089;-3.1899,.001,.1677;-2.7578,.9807,-1.7604;-1.8534,1.6936,-.3095;-1.6027,.2643,1.6825;-2.3217,-1.4369,1.5955;-1.778,-1.3636,-1.0036;-4.096,-.5416,-.1043;.2264,-.1192,-.2613;.6363,1.1558,-.0929;.9424,-1.2426,-.1741;1.9622,1.1303,.6278;.3847,1.9767,-.7695;2.445,-1.0418,-.2871;.5519,-2.2156,.1362;1.8459,.7653,1.6668;2.4473,2.1153,.6541;2.8451,-1.3503,-1.2685;2.9045,-1.7077,.4729;2.8615,.2856,-.0912; 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;16;22;5;6;7;8;9;10;15;17;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.711,-.4772,-.3735;-2.3954,.8303,-.7394;-2.1596,-.4809,1.089;-3.1899,.001,.1677;-2.7578,.9806,-1.7604;-1.8534,1.6936,-.3095;-1.6027,.2643,1.6825;-2.3217,-1.4369,1.5955;-1.778,-1.3636,-1.0036;-4.096,-.5416,-.1043;.2264,-.1192,-.2613;.6363,1.1558,-.0928;.9423,-1.2426,-.1741;1.9621,1.1303,.6278;.3847,1.9767,-.7695;2.445,-1.0418,-.2871;.5519,-2.2156,.1362;1.8459,.7653,1.6668;2.4473,2.1153,.654;2.8451,-1.3503,-1.2685;2.9046,-1.7077,.4729;2.8615,.2856,-.0912; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0131979521 1 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;16;22;5;6;7;8;9;10;15;17;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.7727,-.4899,-.367;-2.4225,.8283,-.7325;-2.1846,-.4858,1.0994;-3.2153,-.0102,.1714;-2.786,.9759,-1.7535;-1.8818,1.6915,-.3039;-1.6282,.2585,1.6931;-2.3475,-1.4427,1.604;-1.8081,-1.3746,-1.0008;-4.1308,-.5412,-.0902;.2227,-.1208,-.2542;.6173,1.1523,-.0883;.9208,-1.2503,-.1673;1.9409,1.1252,.6385;.3673,1.971,-.7678;2.4241,-1.0482,-.2819;.5274,-2.2169,.1583;1.8219,.7602,1.6767;2.4277,2.1093,.6645;2.827,-1.3543,-1.2625;2.8811,-1.7136,.4797;2.8378,.2799,-.0828; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0131786193 2 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;16;22;5;6;7;8;9;10;15;17;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.8091,-.497,-.3679;-2.425,.8314,-.7326;-2.1851,-.4848,1.1017;-3.2179,-.0151,.1685;-2.7896,.9774,-1.7536;-1.8861,1.695,-.3051;-1.629,.2588,1.6955;-2.3485,-1.4423,1.6054;-1.8116,-1.3793,-1.0053;-4.1457,-.5307,-.0797;.2437,-.1165,-.2546;.624,1.1549,-.0913;.9247,-1.2519,-.1677;1.9451,1.1261,.6421;.3747,1.9719,-.7726;2.4286,-1.0486,-.2839;.5282,-2.2118,.1728;1.823,.7611,1.6796;2.4336,2.1092,.6681;2.8343,-1.3523,-1.2637;2.883,-1.7136,.4792;2.8393,.2802,-.0814; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0131555435 3 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;16;22;5;6;7;8;9;10;15;17;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.8441,-.5045,-.3695;-2.4285,.8334,-.7324;-2.1865,-.4841,1.103;-3.224,-.0191,.1667;-2.7944,.9794,-1.7531;-1.8912,1.6973,-.3054;-1.6298,.2593,1.6959;-2.3501,-1.4414,1.6072;-1.8142,-1.3835,-1.0097;-4.1669,-.5149,-.0642;.2642,-.1125,-.2556;.6319,1.1577,-.0946;.9294,-1.2533,-.1679;1.9501,1.1271,.6458;.3824,1.9739,-.7764;2.4339,-1.0491,-.2858;.5297,-2.2063,.1871;1.8244,.7621,1.6825;2.4408,2.1091,.6724;2.8421,-1.3499,-1.265;2.8863,-1.7137,.4784;2.8417,.2806,-.0798; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0131286218 4 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;16;22;5;6;7;8;9;10;15;17;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.8779,-.5126,-.3717;-2.4334,.8346,-.732;-2.1892,-.4834,1.1035;-3.2325,-.0221,.1661;-2.8008,.9819,-1.7521;-1.8955,1.6973,-.3051;-1.6304,.2599,1.6938;-2.353,-1.4399,1.6096;-1.8182,-1.3879,-1.014;-4.1896,-.4974,-.0472;.2838,-.1086,-.2572;.6407,1.1606,-.0981;.9349,-1.2543,-.168;1.956,1.1281,.6494;.3905,1.9765,-.7797;2.44,-1.0494,-.2874;.5321,-2.2007,.2001;1.8261,.7628,1.6852;2.4486,2.1091,.6769;2.8502,-1.3474,-1.2664;2.8907,-1.714,.4774;2.8452,.2809,-.0777; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0130953842 5 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;16;22;5;6;7;8;9;10;15;17;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.9093,-.5212,-.3746;-2.4402,.8347,-.7312;-2.1937,-.4831,1.103;-3.2437,-.0237,.1669;-2.8099,.9852,-1.7502;-1.899,1.6947,-.3044;-1.631,.2603,1.6892;-2.3578,-1.4379,1.6126;-1.8256,-1.3927,-1.0182;-4.216,-.4764,-.027;.3015,-.1051,-.2596;.6506,1.1636,-.1018;.9414,-1.2548,-.1682;1.9629,1.129,.6528;.4002,1.9797,-.7829;2.4472,-1.0496,-.2887;.5358,-2.1948,.2126;1.8286,.7635,1.6877;2.4578,2.1089,.682;2.8591,-1.3445,-1.2677;2.8967,-1.7146,.4761;2.8504,.2811,-.0751; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0130580905 6 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;16;22;5;6;7;8;9;10;15;17;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.94,-.5293,-.3774;-2.4486,.8343,-.7305;-2.1996,-.4831,1.1024;-3.2561,-.0243,.1686;-2.8204,.988,-1.7483;-1.903,1.6911,-.3039;-1.6321,.2602,1.6836;-2.364,-1.436,1.6156;-1.8362,-1.3978,-1.0219;-4.238,-.4592,-.0099;.3177,-.1017,-.2626;.6612,1.1662,-.1058;.9485,-1.2546,-.1684;1.9706,1.1299,.6558;.4097,1.9831,-.785;2.455,-1.0497,-.2896;.5405,-2.1896,.2208;1.8316,.7641,1.6898;2.4669,2.1089,.6863;2.8676,-1.3418,-1.2689;2.9033,-1.7155,.4748;2.857,.2813,-.0721; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0130119759 7 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;16;22;5;6;7;8;9;10;15;17;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.9656,-.5374,-.381;-2.4591,.8324,-.7297;-2.2074,-.4838,1.1006;-3.2707,-.0233,.1719;-2.8349,.9912,-1.7454;-1.9077,1.6856,-.3036;-1.6332,.2593,1.6755;-2.373,-1.4338,1.6191;-1.8528,-1.4033,-1.0255;-4.2688,-.4343,.0144;.3308,-.0991,-.2664;.6725,1.1687,-.1097;.9566,-1.2537,-.1688;1.9791,1.1306,.6585;.4225,1.9869,-.7881;2.4637,-1.0495,-.2902;.5467,-2.1838,.2307;1.8353,.7645,1.6917;2.4777,2.1085,.6917;2.8779,-1.3382,-1.2699;2.9118,-1.7167,.4731;2.8651,.2814,-.0685; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0129688087 8 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;16;22;5;6;7;8;9;10;15;17;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.9966,-.5439,-.3826;-2.4695,.8321,-.7295;-2.2149,-.4843,1.1007;-3.2824,-.0234,.1741;-2.848,.9917,-1.744;-1.9134,1.6824,-.3055;-1.636,.2574,1.6717;-2.3815,-1.4332,1.6207;-1.8675,-1.4091,-1.0286;-4.2777,-.4284,.0218;.3453,-.0956,-.2698;.6838,1.1703,-.1139;.9641,-1.2525,-.1694;1.9874,1.1313,.6607;.4319,1.99,-.7894;2.4722,-1.0491,-.2906;.5527,-2.1803,.232;1.8392,.7652,1.693;2.486,2.1089,.6943;2.8858,-1.3361,-1.2706;2.9179,-1.718,.4723;2.8739,.2812,-.0647; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0129066997 9 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;16;22;5;6;7;8;9;10;15;17;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-2.0087,-.5513,-.3876;-2.4822,.8278,-.7291;-2.2251,-.4863,1.0972;-3.2987,-.0193,.18;-2.8718,.9952,-1.7389;-1.9175,1.6739,-.3068;-1.637,.2549,1.6602;-2.397,-1.4303,1.6252;-1.9007,-1.4155,-1.0309;-4.3223,-.3927,.0573;.3513,-.0947,-.2746;.6948,1.173,-.117;.9731,-1.2508,-.1703;1.9961,1.132,.6628;.4519,1.9942,-.7946;2.4813,-1.0488,-.2903;.5616,-2.1749,.2412;1.8447,.7659,1.695;2.5003,2.1074,.7011;2.8996,-1.3311,-1.2706;2.9299,-1.7194,.4698;2.8827,.2813,-.0607; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0128683051 10 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;16;22;5;6;7;8;9;10;15;17;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-2.0401,-.5563,-.388;-2.4923,.8277,-.7296;-2.2321,-.4875,1.0976;-3.3084,-.0184,.1828;-2.8823,.9936,-1.7389;-1.9214,1.6712,-.3118;-1.6389,.2502,1.6588;-2.404,-1.4317,1.6247;-1.9123,-1.422,-1.0347;-4.32,-.3929,.0579;.3648,-.0912,-.2778;.7052,1.1732,-.1215;.9798,-1.2492,-.1711;2.0036,1.1321,.6647;.4585,1.9952,-.7962;2.4894,-1.0479,-.2905;.5669,-2.1721,.2408;1.8468,.7657,1.6955;2.5048,2.1082,.7029;2.9051,-1.3297,-1.271;2.9338,-1.7201,.4699;2.8918,.2813,-.0567; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0128064713 11 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;16;22;5;6;7;8;9;10;15;17;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-2.0608,-.5624,-.3907;-2.5061,.825,-.7295;-2.243,-.4894,1.0962;-3.324,-.0151,.1883;-2.9001,.9933,-1.7371;-1.9277,1.6654,-.3158;-1.6425,.2456,1.6535;-2.4164,-1.4321,1.6259;-1.9425,-1.4277,-1.0354;-4.3435,-.379,.0742;.3741,-.0893,-.283;.7175,1.1756,-.1257;.9891,-1.2473,-.1728;2.013,1.1331,.6662;.4707,1.9991,-.7986;2.499,-1.0476,-.2899;.5742,-2.1691,.2382;1.8513,.7672,1.6964;2.5153,2.1088,.706;2.9158,-1.3273,-1.2708;2.9416,-1.7221,.4696;2.9026,.2809,-.0516; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0127475674 12 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;16;22;5;6;7;8;9;10;15;17;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-2.0864,-.5674,-.3916;-2.5191,.8231,-.7296;-2.2532,-.4914,1.0956;-3.3375,-.0137,.192;-2.9156,.9934,-1.7358;-1.9344,1.6604,-.3183;-1.6465,.2421,1.6484;-2.4272,-1.4325,1.6279;-1.9608,-1.4336,-1.0384;-4.3632,-.3663,.0883;.3855,-.0863,-.2878;.7297,1.1769,-.1303;.9977,-1.2454,-.1751;2.022,1.1339,.6676;.4828,2.0019,-.8012;2.5084,-1.0472,-.2895;.5803,-2.1653,.2406;1.8554,.7691,1.6974;2.5248,2.1091,.7084;2.9264,-1.325,-1.2702;2.9483,-1.7237,.4695;2.9131,.2804,-.0466; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0126780030 13 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;16;22;5;6;7;8;9;10;15;17;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-2.1049,-.5726,-.3939;-2.5337,.8202,-.7292;-2.2648,-.4933,1.0942;-3.3549,-.0095,.1985;-2.9356,.9927,-1.7332;-1.9438,1.6552,-.3215;-1.6522,.238,1.643;-2.4409,-1.4325,1.6293;-1.9916,-1.4381,-1.0384;-4.3752,-.3621,.0957;.3944,-.0845,-.2936;.7421,1.1787,-.1349;1.007,-1.2433,-.1771;2.0314,1.1346,.669;.4979,2.0051,-.8052;2.5185,-1.0468,-.2887;.5891,-2.1622,.2376;1.8601,.7706,1.6983;2.5358,2.1091,.7117;2.9385,-1.3223,-1.2693;2.9566,-1.7256,.4693;2.9241,.2798,-.0413; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0126136408 14 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;16;22;5;6;7;8;9;10;15;17;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-2.1322,-.5767,-.3935;-2.5463,.8199,-.73;-2.2745,-.4949,1.0955;-3.361,-.0117,.1988;-2.9549,.9915,-1.7313;-1.9505,1.6527,-.3264;-1.6554,.2336,1.6404;-2.4549,-1.433,1.6309;-2.0119,-1.4442,-1.0407;-4.407,-.3372,.1218;.4053,-.0815,-.2978;.7534,1.18,-.139;1.0149,-1.2414,-.18;2.0395,1.1354,.6703;.513,2.0067,-.8102;2.5273,-1.0463,-.2876;.5954,-2.1607,.2313;1.8642,.7724,1.699;2.5447,2.1092,.7137;2.9495,-1.3204,-1.2674;2.963,-1.7267,.4702;2.9336,.2794,-.0365; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0125509497 15 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;16;22;5;6;7;8;9;10;15;17;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-2.1411,-.5826,-.3979;-2.5589,.8148,-.7301;-2.284,-.4979,1.0919;-3.383,-.0018,.2102;-2.9766,.9897,-1.7278;-1.9576,1.6469,-.3335;-1.6582,.2263,1.6348;-2.4695,-1.4333,1.6317;-2.0398,-1.451,-1.0433;-4.4089,-.3333,.127;.4115,-.0804,-.3031;.7643,1.1812,-.1431;1.0233,-1.2398,-.1829;2.0473,1.136,.6722;.5309,2.0086,-.8165;2.5363,-1.0458,-.2865;.6026,-2.1582,.2335;1.8681,.7737,1.7008;2.5552,2.1089,.7182;2.9644,-1.3181,-1.2647;2.9698,-1.727,.4721;2.9423,.2794,-.0319; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0124774281 16 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;16;22;5;6;7;8;9;10;15;17;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-2.1681,-.5848,-.3966;-2.5723,.8156,-.7311;-2.2934,-.4996,1.0941;-3.3835,-.0051,.2093;-3.0002,.9875,-1.7246;-1.9641,1.6442,-.3404;-1.6597,.2206,1.6316;-2.4841,-1.4343,1.6322;-2.0818,-1.4538,-1.0406;-4.4256,-.3243,.1405;.4209,-.0778,-.3075;.7748,1.1828,-.1471;1.03,-1.2379,-.1854;2.0547,1.136,.6736;.5496,2.0099,-.8237;2.5445,-1.0451,-.2848;.6111,-2.1566,.2274;1.8713,.7726,1.7009;2.5645,2.1078,.7233;2.9775,-1.3171,-1.2607;2.9751,-1.7267,.4753;2.9513,.2791,-.0279; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0124279948 17 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;16;22;5;6;7;8;9;10;15;17;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-2.1841,-.5905,-.3995;-2.5841,.8111,-.7313;-2.3012,-.5022,1.0911;-3.4042,.0021,.2189;-3.0067,.9868,-1.7257;-1.9707,1.639,-.344;-1.6625,.2158,1.6276;-2.4867,-1.436,1.6326;-2.0928,-1.4628,-1.046;-4.4435,-.3136,.1541;.4306,-.0754,-.3129;.7864,1.1837,-.1524;1.0383,-1.2362,-.1887;2.0623,1.1371,.675;.5516,2.0133,-.8216;2.553,-1.0448,-.2828;.6136,-2.1548,.2195;1.8723,.7735,1.7011;2.5692,2.1096,.725;2.9835,-1.3177,-1.2591;2.9779,-1.7283,.4782;2.9611,.2788,-.0225; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0123531535 18 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;16;22;5;6;7;8;9;10;15;17;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-2.2079,-.5942,-.3991;-2.5991,.8101,-.7307;-2.3129,-.5033,1.0917;-3.4147,.0014,.2214;-3.0243,.9878,-1.7243;-1.9783,1.6322,-.344;-1.668,.2149,1.6201;-2.4975,-1.4358,1.636;-2.1186,-1.4649,-1.0442;-4.4561,-.3085,.1627;.44,-.073,-.3203;.798,1.1865,-.1565;1.0471,-1.2339,-.1929;2.0711,1.1377,.6755;.5639,2.0187,-.8235;2.5628,-1.0451,-.281;.6191,-2.1503,.2213;1.8764,.7766,1.7014;2.5794,2.1099,.7266;2.997,-1.3161,-1.2568;2.9842,-1.7311,.4796;2.9723,.2775,-.0164; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0122785691 19 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;16;22;5;6;7;8;9;10;15;17;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-2.2278,-.5984,-.4002;-2.6137,.8072,-.73;-2.3238,-.5049,1.0908;-3.4309,.004,.2273;-3.0425,.9861,-1.7218;-1.9874,1.6274,-.3474;-1.6744,.211,1.6163;-2.5098,-1.436,1.6371;-2.1383,-1.4694,-1.0455;-4.4748,-.2998,.1756;.4507,-.07,-.3274;.8107,1.1878,-.1619;1.0564,-1.2315,-.1959;2.0795,1.1383,.6768;.5795,2.0203,-.8295;2.5723,-1.045,-.2794;.6268,-2.1473,.2116;1.8794,.7782,1.7021;2.5884,2.1099,.7289;3.0081,-1.3148,-1.2544;2.9906,-1.7329,.481;2.9825,.2765,-.0103; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0121990978 20 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;16;22;5;6;7;8;9;10;15;17;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-2.2481,-.6015,-.3997;-2.6293,.8055,-.7291;-2.3361,-.5066,1.0912;-3.445,.0042,.2313;-3.0608,.9852,-1.7194;-1.9997,1.6242,-.3495;-1.6822,.2079,1.6135;-2.5219,-1.4368,1.639;-2.1596,-1.4722,-1.0451;-4.4899,-.2951,.1847;.4606,-.0673,-.3349;.8237,1.1899,-.1683;1.0653,-1.2292,-.2008;2.0882,1.1388,.6779;.5948,2.0248,-.8335;2.5821,-1.0451,-.2776;.6319,-2.143,.2141;1.8815,.7794,1.7022;2.5983,2.1096,.7327;3.0219,-1.3133,-1.2514;2.996,-1.7351,.4833;2.9938,.2754,-.0038; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0121159700 21 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;16;22;5;6;7;8;9;10;15;17;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-2.2669,-.6048,-.4003;-2.6453,.8035,-.7283;-2.3479,-.508,1.0915;-3.4596,.0054,.2363;-3.0818,.9842,-1.7165;-2.0107,1.6205,-.3518;-1.6897,.2053,1.6103;-2.5345,-1.437,1.6412;-2.1836,-1.4763,-1.0451;-4.5064,-.2897,.1956;.4709,-.0646,-.3428;.8366,1.1917,-.1739;1.0744,-1.227,-.2047;2.0964,1.1394,.679;.6131,2.0263,-.8416;2.592,-1.0451,-.275;.6395,-2.1418,.1981;1.8841,.7812,1.7023;2.6076,2.1095,.7356;3.0349,-1.3129,-1.2474;3.0019,-1.7367,.4864;3.0042,.2742,.0026; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0120326920 22 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;16;22;5;6;7;8;9;10;15;17;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-2.286,-.607,-.3992;-2.6609,.8016,-.7272;-2.3597,-.5099,1.0918;-3.4742,.0054,.2404;-3.0992,.9822,-1.7143;-2.025,1.6182,-.354;-1.6993,.2019,1.6091;-2.5456,-1.4386,1.642;-2.205,-1.4788,-1.0443;-4.5217,-.2863,.2044;.4816,-.0613,-.3508;.8502,1.1936,-.1811;1.083,-1.2246,-.2103;2.1047,1.1398,.6802;.6289,2.0307,-.8462;2.6013,-1.0454,-.2728;.6434,-2.1375,.2009;1.8849,.7821,1.7024;2.6172,2.1091,.7398;3.0494,-1.3123,-1.243;3.0057,-1.7386,.4903;3.0147,.273,.0092; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0119517747 23 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;16;22;5;6;7;8;9;10;15;17;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-2.3045,-.6111,-.4005;-2.6772,.7998,-.7265;-2.371,-.5114,1.0926;-3.4874,.0071,.2463;-3.1223,.9817,-1.7109;-2.0336,1.6135,-.3569;-1.7031,.1992,1.6041;-2.5585,-1.4385,1.6453;-2.2313,-1.484,-1.0451;-4.5364,-.2816,.2159;.4912,-.0588,-.3596;.8626,1.1961,-.1867;1.0918,-1.2221,-.215;2.1123,1.1401,.6813;.6498,2.032,-.8564;2.611,-1.0453,-.2692;.651,-2.1363,.1828;1.8867,.783,1.7021;2.6262,2.1085,.7438;3.0635,-1.3128,-1.2372;3.0105,-1.7399,.4952;3.0251,.2718,.0159; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0118635174 24 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;16;22;5;6;7;8;9;10;15;17;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-2.3232,-.6122,-.3981;-2.6923,.7975,-.7251;-2.3819,-.5134,1.0922;-3.5023,.0064,.2502;-3.1374,.9791,-1.7088;-2.0507,1.612,-.3586;-1.7159,.1957,1.6043;-2.5669,-1.4407,1.645;-2.2522,-1.4851,-1.0427;-4.5517,-.2798,.2238;.5031,-.0546,-.3677;.8766,1.1981,-.1945;1.0999,-1.22,-.221;2.1204,1.1408,.6827;.6646,2.0368,-.8604;2.6198,-1.0461,-.2663;.6532,-2.1326,.1816;1.887,.7845,1.7023;2.6356,2.1082,.7477;3.0783,-1.3136,-1.2315;3.0124,-1.7416,.5008;3.0345,.2703,.0224; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0117948688 25 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;16;22;5;6;7;8;9;10;15;17;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-2.3417,-.618,-.4016;-2.7084,.7959,-.7249;-2.3914,-.5152,1.0934;-3.5132,.0092,.2578;-3.1644,.9784,-1.7047;-2.0552,1.6065,-.3636;-1.7116,.192,1.5963;-2.5801,-1.4405,1.649;-2.2796,-1.4922,-1.0461;-4.5651,-.2727,.2392;.5113,-.052,-.3781;.8884,1.2012,-.2001;1.108,-1.2167,-.2264;2.127,1.1404,.684;.6875,2.0394,-.871;2.6288,-1.046,-.2617;.6594,-2.1291,.1704;1.8869,.7836,1.7016;2.644,2.1068,.7538;3.0929,-1.3149,-1.2238;3.0155,-1.7425,.5075;3.0446,.2692,.0295; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0132342454 1 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;16;22;5;6;7;8;9;10;15;17;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.699,-.4764,-.3657;-2.4182,.8205,-.7318;-2.1843,-.4878,1.0931;-3.2143,.0004,.1784;-2.7794,.9734,-1.7528;-1.8747,1.6837,-.3007;-1.627,.2582,1.6864;-2.3457,-1.443,1.6015;-1.7978,-1.3645,-.9919;-4.111,-.5539,-.1039;.1803,-.1295,-.2539;.6055,1.1473,-.0829;.914,-1.2469,-.1665;1.9336,1.1236,.6316;.3523,1.9705,-.7568;2.416,-1.0473,-.2779;.5265,-2.2263,.1286;1.8201,.7585,1.6713;2.4172,2.1094,.6581;2.8133,-1.3583,-1.2601;2.8782,-1.7137,.4806;2.8354,.2794,-.0851; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0132517461 2 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;16;22;5;6;7;8;9;10;15;17;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.6622,-.4698,-.3651;-2.4162,.8159,-.7313;-2.1844,-.489,1.0892;-3.2159,.0059,.1824;-2.7758,.972,-1.7524;-1.8724,1.6798,-.2988;-1.6269,.2581,1.6828;-2.3444,-1.4431,1.6;-1.7899,-1.3588,-.9875;-4.1058,-.5566,-.1074;.159,-.134,-.2541;.6006,1.1449,-.0806;.9112,-1.2451,-.166;1.9306,1.1229,.6283;.3435,1.9715,-.7492;2.4123,-1.0469,-.2757;.5263,-2.2309,.1124;1.8193,.7578,1.6687;2.4126,2.1095,.6552;2.8065,-1.3604,-1.2588;2.8774,-1.7136,.4811;2.8345,.2791,-.0862; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0132515618 3 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;16;22;5;6;7;8;9;10;15;17;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.632,-.4639,-.3646;-2.4145,.8105,-.7321;-2.1838,-.4913,1.0841;-3.2307,.0131,.1895;-2.7687,.9694,-1.755;-1.8878,1.6821,-.2994;-1.6376,.2563,1.6864;-2.3392,-1.4451,1.5979;-1.7858,-1.3536,-.983;-4.1106,-.5574,-.108;.1375,-.1402,-.2571;.6048,1.1443,-.0811;.9155,-1.2441,-.1645;1.9317,1.1239,.6265;.3222,1.9806,-.7278;2.4113,-1.048,-.2729;.5244,-2.2368,.0839;1.8168,.7601,1.6668;2.4128,2.1101,.6552;2.798,-1.3645,-1.2577;2.8841,-1.7123,.4815;2.8337,.2793,-.0865; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0132545689 4 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;16;22;5;6;7;8;9;10;15;17;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.601,-.4577,-.3641;-2.4135,.8042,-.7325;-2.1839,-.4937,1.078;-3.2468,.0212,.1975;-2.7621,.966,-1.7577;-1.9049,1.6855,-.3002;-1.6495,.2542,1.6907;-2.3334,-1.4477,1.5948;-1.783,-1.3482,-.979;-4.117,-.5588,-.1083;.1181,-.1462,-.2597;.6081,1.1427,-.0824;.9186,-1.2428,-.1634;1.9332,1.1245,.6247;.3051,1.9892,-.7061;2.4107,-1.0488,-.27;.5254,-2.2402,.0604;1.8149,.7625,1.6658;2.4141,2.1107,.6557;2.7921,-1.3672,-1.2568;2.8903,-1.7113,.4815;2.8331,.2796,-.0867; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0132614538 5 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;16;22;5;6;7;8;9;10;15;17;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.5699,-.4511,-.3633;-2.4125,.7971,-.7324;-2.1842,-.496,1.0711;-3.263,.0298,.2057;-2.755,.9612,-1.7603;-1.9225,1.6886,-.3011;-1.6623,.2517,1.6949;-2.327,-1.4507,1.5902;-1.7758,-1.3407,-.9744;-4.1234,-.5608,-.1089;.1,-.1521,-.2619;.6105,1.1404,-.0838;.9206,-1.2412,-.1625;1.9347,1.1249,.6228;.2888,1.9975,-.6831;2.4102,-1.0492,-.2671;.5278,-2.2438,.0371;1.8132,.7648,1.6645;2.4149,2.1113,.6554;2.7864,-1.3694,-1.2556;2.8957,-1.7105,.4816;2.8329,.2798,-.0869; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0132724156 6 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;16;22;5;6;7;8;9;10;15;17;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.539,-.4438,-.362;-2.4116,.7894,-.7319;-2.1846,-.4979,1.0633;-3.2789,.0387,.2142;-2.7472,.9545,-1.7628;-1.941,1.6917,-.3025;-1.6761,.2487,1.6991;-2.3201,-1.4541,1.5836;-1.7639,-1.3323,-.9696;-4.1297,-.5626,-.1094;.0836,-.1577,-.2638;.6119,1.1373,-.0855;.9215,-1.2394,-.1618;1.9361,1.125,.6204;.2714,2.0057,-.6574;2.4097,-1.0492,-.2638;.5313,-2.2477,.0125;1.812,.767,1.663;2.415,2.1121,.654;2.7803,-1.3715,-1.254;2.9003,-1.7098,.4821;2.833,.2799,-.0872; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0132874467 7 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;16;22;5;6;7;8;9;10;15;17;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.5089,-.4358,-.3602;-2.4105,.7808,-.7309;-2.1852,-.4997,1.0546;-3.2945,.0479,.2227;-2.7385,.9451,-1.7652;-1.9608,1.6948,-.3044;-1.6911,.2451,1.7038;-2.3126,-1.4582,1.5743;-1.7463,-1.3232,-.9649;-4.1366,-.5633,-.1089;.0693,-.1626,-.2652;.6124,1.1332,-.0872;.9215,-1.2375,-.1615;1.9373,1.1248,.6175;.2518,2.0138,-.6276;2.4089,-1.049,-.2601;.5357,-2.252,-.0146;1.8113,.7694,1.661;2.4144,2.113,.6511;2.774,-1.3737,-1.2519;2.9038,-1.709,.4833;2.8335,.28,-.0875; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0133056788 8 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;16;22;5;6;7;8;9;10;15;17;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.4808,-.4269,-.3575;-2.4092,.7713,-.7295;-2.1858,-.5013,1.0447;-3.3098,.0574,.2312;-2.7286,.9317,-1.7678;-1.9827,1.6984,-.3078;-1.7077,.2405,1.7093;-2.3044,-1.4634,1.5611;-1.723,-1.3136,-.9604;-4.1459,-.5609,-.1061;.0584,-.1665,-.2658;.6121,1.128,-.0887;.9206,-1.2357,-.1615;1.9384,1.1245,.6135;.2275,2.0218,-.5908;2.4079,-1.0484,-.2558;.5406,-2.2566,-.0455;1.8115,.7724,1.6585;2.4127,2.1142,.6461;2.7675,-1.3764,-1.2487;2.9059,-1.7081,.4858;2.8344,.28,-.088; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0133239047 9 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;16;22;5;6;7;8;9;10;15;17;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.4571,-.417,-.354;-2.4079,.7609,-.7282;-2.1866,-.5029,1.0338;-3.3246,.0668,.2395;-2.7179,.9128,-1.7711;-2.0065,1.7024,-.3139;-1.7254,.2337,1.716;-2.2959,-1.4708,1.5427;-1.6955,-1.3042,-.9568;-4.1604,-.5527,-.0985;.0532,-.1685,-.2652;.611,1.122,-.0896;.9194,-1.2346,-.1622;1.9395,1.1243,.608;.1955,2.0292,-.5433;2.4064,-1.0477,-.2507;.5448,-2.2611,-.0812;1.813,.7769,1.655;2.4101,2.1159,.6376;2.7616,-1.3801,-1.2437;2.9059,-1.7068,.4906;2.836,.2797,-.0886; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0133352405 10 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;16;22;5;6;7;8;9;10;15;17;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.4397,-.4071,-.3502;-2.4077,.7504,-.7277;-2.1882,-.5056,1.0226;-3.3377,.0759,.247;-2.7092,.8885,-1.7754;-2.0286,1.7057,-.325;-1.7413,.2229,1.723;-2.29,-1.4809,1.5195;-1.67,-1.2958,-.9545;-4.1835,-.5344,-.083;.0538,-.1679,-.2629;.6096,1.1163,-.0881;.9191,-1.2347,-.1644;1.9412,1.125,.6003;.1563,2.0336,-.4842;2.4049,-1.0473,-.2445;.5472,-2.2641,-.1195;1.8174,.7845,1.6505;2.4074,2.1188,.6239;2.7588,-1.386,-1.2359;2.903,-1.7048,.4993;2.8384,.2789,-.0896; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0133321443 11 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;16;22;5;6;7;8;9;10;15;17;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.4284,-.3989,-.3471;-2.4098,.7413,-.7297;-2.1912,-.5104,1.013;-3.3467,.0841,.2532;-2.7075,.8622,-1.7808;-2.0447,1.7083,-.3429;-1.7518,.206,1.7304;-2.2909,-1.4936,1.4948;-1.65,-1.2887,-.9545;-4.216,-.5031,-.0577;.0561,-.1652,-.259;.608,1.1126,-.0823;.9202,-1.2358,-.1686;1.9448,1.1277,.591;.1176,2.0339,-.4175;2.4045,-1.0482,-.2374;.548,-2.2653,-.1557;1.8272,.7982,1.646;2.407,2.1236,.6033;2.7631,-1.3955,-1.2241;2.897,-1.702,.5136;2.8411,.2774,-.0913; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0133135058 12 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;16;22;5;6;7;8;9;10;15;17;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.4245,-.3943,-.3455;-2.4136,.7344,-.7345;-2.1954,-.5172,1.0062;-3.3511,.0912,.2576;-2.712,.8381,-1.7874;-2.0578,1.7123,-.3651;-1.759,.186,1.739;-2.2979,-1.5074,1.4734;-1.6368,-1.2843,-.9562;-4.2523,-.4632,-.0264;.059,-.1615,-.2545;.6064,1.1113,-.073;.9218,-1.237,-.1744;1.951,1.1327,.5816;.0835,2.0352,-.3461;2.4059,-1.0505,-.2299;.5483,-2.2653,-.1865;1.8426,.818,1.643;2.4112,2.1297,.5782;2.7735,-1.4085,-1.2097;2.8904,-1.6982,.5322;2.8436,.2754,-.0939; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0132966763 13 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;16;22;5;6;7;8;9;10;15;17;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.4158,-.3917,-.3459;-2.4182,.7285,-.7398;-2.2004,-.526,1.0001;-3.3541,.0994,.2627;-2.7233,.8179,-1.7922;-2.0574,1.7106,-.3894;-1.7576,.1621,1.7435;-2.3119,-1.5216,1.454;-1.6301,-1.2818,-.9593;-4.2857,-.4173,.008;.0552,-.1598,-.2509;.6041,1.1116,-.0601;.9233,-1.2368,-.1814;1.9584,1.1387,.5733;.0673,2.0274,-.2923;2.4075,-1.0529,-.2221;.5475,-2.2629,-.2058;1.8639,.841,1.6416;2.4164,2.1367,.549;2.7894,-1.4228,-1.192;2.8791,-1.6932,.5547;2.8456,.2738,-.0974; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0132643438 14 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;16;22;5;6;7;8;9;10;15;17;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.4331,-.3934,-.3455;-2.4197,.7256,-.7443;-2.2024,-.5298,.9977;-3.3529,.1017,.2629;-2.7231,.8013,-1.7995;-2.0803,1.7236,-.4056;-1.7703,.1494,1.7572;-2.3139,-1.5313,1.4409;-1.6181,-1.2812,-.9619;-4.3108,-.3825,.0346;.0692,-.155,-.2481;.6055,1.1102,-.0554;.9242,-1.2379,-.1851;1.9638,1.1427,.568;.0234,2.0497,-.2098;2.4092,-1.0549,-.2171;.5483,-2.2649,-.2265;1.8766,.8602,1.6407;2.4243,2.1396,.5314;2.798,-1.4346,-1.18;2.8778,-1.687,.5695;2.847,.2722,-.0999; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0132656396 15 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;16;22;5;6;7;8;9;10;15;17;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.4143,-.3904,-.3455;-2.4243,.7222,-.7485;-2.2067,-.5354,.9948;-3.3552,.107,.266;-2.7293,.7802,-1.8052;-2.0832,1.7231,-.427;-1.772,.1319,1.7627;-2.3233,-1.5426,1.4241;-1.6164,-1.2808,-.9643;-4.3355,-.34,.0665;.0562,-.157,-.2478;.6012,1.1141,-.0427;.9263,-1.2373,-.1901;1.9689,1.1465,.5625;.0364,2.0196,-.1811;2.4105,-1.0568,-.2118;.5475,-2.266,-.2498;1.8945,.88,1.6405;2.4293,2.1434,.5054;2.8102,-1.4483,-1.1657;2.8694,-1.6812,.5872;2.848,.2709,-.1029; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0132410067 16 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;16;22;5;6;7;8;9;10;15;17;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.4189,-.3915,-.3469;-2.4268,.7181,-.7535;-2.2104,-.5434,.9905;-3.3557,.1137,.2696;-2.7442,.7684,-1.805;-2.0731,1.7148,-.4498;-1.7645,.1085,1.7625;-2.3407,-1.5517,1.4111;-1.6238,-1.2804,-.9653;-4.3556,-.2954,.0978;.0612,-.1552,-.2453;.6042,1.11,-.035;.9261,-1.2371,-.1989;1.9756,1.1522,.5572;-.0034,2.0371,-.1106;2.4115,-1.0579,-.2048;.5486,-2.2515,-.237;1.9155,.8997,1.64;2.4302,2.1504,.4817;2.8272,-1.458,-1.1479;2.8549,-1.6753,.6081;2.8485,.2709,-.1056; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0132228107 17 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;16;22;5;6;7;8;9;10;15;17;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.431,-.3933,-.347;-2.4285,.7144,-.758;-2.2132,-.5493,.9876;-3.3549,.1182,.2716;-2.7496,.7483,-1.8111;-2.0844,1.7282,-.4714;-1.7703,.0892,1.7775;-2.3487,-1.5653,1.3928;-1.6079,-1.2788,-.9682;-4.3804,-.2494,.132;.0696,-.1525,-.2429;.6002,1.1126,-.0218;.9276,-1.2359,-.2037;1.9817,1.1574,.5523;.0194,2.0076,-.0995;2.4133,-1.0591,-.1977;.545,-2.2716,-.2865;1.934,.9208,1.6394;2.4358,2.1549,.4596;2.8385,-1.4722,-1.1309;2.8473,-1.6669,.6287;2.8495,.2695,-.1099; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0132095409 18 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;16;22;5;6;7;8;9;10;15;17;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.4137,-.3924,-.3476;-2.4336,.7114,-.7617;-2.219,-.5552,.985;-3.3539,.1242,.2746;-2.7566,.736,-1.8148;-2.0892,1.7271,-.4877;-1.773,.0719,1.7811;-2.3596,-1.5726,1.3829;-1.6028,-1.2812,-.9719;-4.3879,-.2108,.159;.0555,-.154,-.2418;.6027,1.1101,-.0146;.9281,-1.2364,-.2118;1.9868,1.1616,.5465;-.0128,2.0235,-.0396;2.4134,-1.0601,-.1901;.5494,-2.26,-.2883;1.9473,.9353,1.6361;2.4399,2.1576,.4453;2.8499,-1.4818,-1.1141;2.8397,-1.6588,.6465;2.8505,.2694,-.1128; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0132049292 19 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;16;22;5;6;7;8;9;10;15;17;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.4241,-.3945,-.349;-2.4345,.7066,-.7677;-2.2217,-.5628,.9801;-3.3543,.1319,.2779;-2.7598,.7213,-1.8198;-2.0866,1.7189,-.5031;-1.7739,.0535,1.7822;-2.3699,-1.5837,1.3672;-1.6034,-1.2819,-.9732;-4.401,-.1689,.1867;.0675,-.1511,-.2383;.5948,1.1131,.0037;.929,-1.2358,-.2212;1.9941,1.1657,.54;-.0155,2.0128,-.0101;2.4147,-1.0622,-.1818;.5504,-2.2504,-.2823;1.9678,.9509,1.6326;2.4423,2.1636,.4201;2.8612,-1.4982,-1.0939;2.8282,-1.6496,.6702;2.8514,.2681,-.1195; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0131751527 20 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;16;22;5;6;7;8;9;10;15;17;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.4189,-.3974,-.3509;-2.4366,.702,-.7709;-2.2268,-.5698,.9756;-3.3525,.1384,.2809;-2.7712,.7101,-1.8195;-2.0837,1.7205,-.5252;-1.7721,.0303,1.7862;-2.3856,-1.5925,1.353;-1.6015,-1.2848,-.9785;-4.4182,-.1128,.2252;.0574,-.1511,-.2363;.6005,1.109,.014;.9308,-1.2318,-.2253;1.9989,1.1715,.5348;-.0223,2.0121,.0332;2.4148,-1.0618,-.1725;.545,-2.2667,-.3294;1.9904,.968,1.6303;2.4453,2.1671,.3999;2.8768,-1.5121,-1.0701;2.8141,-1.6369,.6942;2.8512,.2686,-.1252; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0131842181 21 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;16;22;5;6;7;8;9;10;15;17;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.4197,-.397,-.3504;-2.4381,.699,-.7762;-2.2309,-.5769,.9728;-3.35,.1453,.2831;-2.776,.6892,-1.8264;-2.09,1.7279,-.546;-1.777,.0097,1.7985;-2.3974,-1.6055,1.3352;-1.577,-1.2826,-.9809;-4.4177,-.0738,.2497;.0613,-.1506,-.2322;.5933,1.109,.0307;.9288,-1.2347,-.24;2.006,1.175,.5283;-.0232,2.0024,.0597;2.415,-1.0625,-.1622;.5513,-2.2479,-.316;2.0105,.9852,1.6271;2.4452,2.1722,.3785;2.889,-1.5268,-1.0455;2.8013,-1.6225,.7214;2.8514,.2688,-.1321; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0131597438 22 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;16;22;5;6;7;8;9;10;15;17;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.4214,-.4017,-.3533;-2.4397,.6948,-.7808;-2.2354,-.5847,.9672;-3.3496,.1539,.2864;-2.7787,.6789,-1.8288;-2.0838,1.7128,-.5598;-1.7779,-.0117,1.7944;-2.4098,-1.6137,1.3207;-1.5926,-1.2883,-.9855;-4.4306,-.02,.285;.0629,-.1489,-.2281;.5934,1.1081,.046;.9325,-1.2309,-.2435;2.0116,1.1794,.5225;-.0369,2.0029,.1011;2.4148,-1.0628,-.1525;.5492,-2.2584,-.3531;2.0304,.9995,1.6217;2.4477,2.1755,.3575;2.9016,-1.5434,-1.02;2.7885,-1.6065,.7463;2.8508,.2684,-.141; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0131589607 23 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;16;22;5;6;7;8;9;10;15;17;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.4201,-.4032,-.3539;-2.4374,.6909,-.785;-2.2396,-.5919,.9633;-3.3463,.1619,.289;-2.7865,.6647,-1.83;-2.0816,1.7235,-.5843;-1.7768,-.035,1.8029;-2.4257,-1.6243,1.3038;-1.5753,-1.2877,-.9887;-4.4293,.0269,.3122;.0576,-.1508,-.2244;.5919,1.1041,.0628;.9317,-1.2316,-.2554;2.0166,1.1842,.5173;-.0336,1.9931,.124;2.4149,-1.0617,-.1406;.5518,-2.2498,-.3654;2.0564,1.0147,1.6193;2.4458,2.181,.3355;2.9161,-1.5592,-.9905;2.7726,-1.588,.7757;2.8489,.2703,-.1503; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0131455893 24 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;16;22;5;6;7;8;9;10;15;17;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.4206,-.4066,-.3549;-2.4402,.689,-.7897;-2.2455,-.5983,.959;-3.3429,.1696,.2894;-2.7887,.6503,-1.8357;-2.0808,1.7139,-.5977;-1.7839,-.0553,1.8075;-2.4408,-1.6329,1.2874;-1.5714,-1.291,-.9922;-4.4337,.0801,.3448;.0627,-.1507,-.2188;.5871,1.1027,.0813;.9343,-1.2316,-.2617;2.0228,1.1873,.5099;-.0454,1.9918,.1639;2.4149,-1.0614,-.1298;.5549,-2.2515,-.3949;2.077,1.0275,1.6113;2.4455,2.1833,.3172;2.9276,-1.5722,-.9619;2.7621,-1.5672,.801;2.8472,.2707,-.1612; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0131480456 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= 210 210 210 210 210 MxSgAt= 22 MxSgA2= 22. 25 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;16;22;5;6;7;8;9;10;15;17;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.4211,-.4093,-.3566;-2.435,.6844,-.7939;-2.2484,-.6065,.9538;-3.3438,.1808,.2948;-2.7921,.6405,-1.8358;-2.073,1.7181,-.6187;-1.7804,-.0785,1.8069;-2.4548,-1.6426,1.2715;-1.5742,-1.2921,-.9963;-4.4163,.113,.359;.0579,-.1526,-.2136;.5886,1.0976,.0978;.9349,-1.2306,-.2711;2.0262,1.1921,.5062;-.0431,1.9825,.1834;2.4146,-1.0595,-.1189;.5571,-2.2483,-.4201;2.1044,1.0441,1.6107;2.4414,2.1903,.2905;2.9472,-1.5946,-.9292;2.7415,-1.5431,.8359;2.8441,.2725,-.1718; 1 open 1 0 1 -424.548239854603 -424.616324977708 -0.068085123104 -424.702758126038 -0.086433148331 -424.717788560499 -0.015030434461 -424.720822375033 -0.003033814534 -424.723467633737 -0.002645258704 -424.724311740414 -0.000844106677 -424.724928455462 -0.000616715048 -424.725728367755 -0.000799912293 -424.726260222793 -0.000531855038 -424.726689484422 -0.000429261630 -424.726833232354 -0.000143747932 -424.726972224238 -0.000138991884 -424.727013014125 -0.000040789887 -424.727018808914 -0.000005794789 -424.727019382657 -0.000000573743 -424.727042365115 -0.000022982458 -424.727042554173 -0.000000189059 -424.727042561198 -0.000000007024 -424.727042567985 -0.000000006787 -424.727042569847 -0.000000001862 -424.727042571341 -0.000000001494 -424.727042573466 -0.000000002125 -424.727042576328 -0.000000002862 -424.727042578923 -0.000000002595 -424.727042582909 -0.000000003986 -424.727042585511 -0.000000002602 -424.727042587182 -0.000000001671 -424.727042587527 -0.000000000345 -424.727042587561 -0.000000000034 -424.727042587561 0.000000000000 -424.727042587563 -0.000000000002 -424.727042587560 0.000000000003 -424.727042588 33 -0.0000 4.201267319034e+02 -2.012349938673e+03 6.539094022241e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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 Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111 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. 6578 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=824574730. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 63 vectors produced by pass 0 Test12= 1.75D-14 1.45D-09 XBig12= 2.24D-01 1.42D-01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.75D-14 1.45D-09 XBig12= 1.49D-02 2.01D-02. 63 vectors produced by pass 2 Test12= 1.75D-14 1.45D-09 XBig12= 4.97D-04 2.47D-03. 63 vectors produced by pass 3 Test12= 1.75D-14 1.45D-09 XBig12= 4.63D-06 1.90D-04. 63 vectors produced by pass 4 Test12= 1.75D-14 1.45D-09 XBig12= 3.11D-08 1.88D-05. 63 vectors produced by pass 5 Test12= 1.75D-14 1.45D-09 XBig12= 2.01D-10 1.43D-06. 59 vectors produced by pass 6 Test12= 1.75D-14 1.45D-09 XBig12= 1.15D-12 7.68D-08. 14 vectors produced by pass 7 Test12= 1.75D-14 1.45D-09 XBig12= 5.29D-15 1.25D-08. 1 vectors produced by pass 8 Test12= 1.75D-14 1.45D-09 XBig12= 1.63D-16 6.25D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 452 with 69 vectors. 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-0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 21 H 1 -1.54808652e+00 -5.79301521e-01 9.90928279e-03 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 6 6 6 6 1 1 1 1 1 1 6 6 6 6 1 6 1 1 1 1 1 8 -0.000000028 0.000000340 0.000000005 0.000000190 0.000000195 0.000000433 -0.000000513 -0.000000147 -0.000001110 0.000000325 -0.000000090 0.000000093 0.000000120 0.000000674 -0.000000034 0.000000091 0.000000250 0.000000480 -0.000000010 -0.000000489 0.000000098 -0.000000163 -0.000000667 -0.000000584 0.000000092 0.000000218 -0.000000731 -0.000000026 0.000000007 -0.000000548 -0.000000020 0.000000750 -0.000000083 -0.000000181 -0.000000285 0.000000384 0.000000053 0.000000137 -0.000000433 -0.000000302 -0.000000393 0.000000949 0.000000113 0.000000190 0.000000821 0.000000311 -0.000000192 0.000000224 -0.000000107 -0.000000300 -0.000000634 -0.000000094 -0.000000576 0.000000347 0.000000154 -0.000000126 0.000000936 0.000000123 0.000000472 -0.000000353 -0.000000155 -0.000000113 -0.000000485 0.000000026 0.000000147 0.000000223 0.000001110 0.000000397 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 0 1 -424.536256626587 -424.607656836278 -0.071400209690 -424.700401000653 -0.092744164376 -424.716491419847 -0.016090419193 -424.720056997133 -0.003565577287 -424.723247330805 -0.003190333671 -424.724261394601 -0.001014063796 -424.725095123964 -0.000833729363 -424.726141044175 -0.001045920211 -424.726701326794 -0.000560282618 -424.727122796756 -0.000421469962 -424.727240920405 -0.000118123649 -424.727297281289 -0.000056360884 -424.727302286768 -0.000005005479 -424.727322207750 -0.000019920982 -424.727322423497 -0.000000215747 -424.727322443255 -0.000000019758 -424.727322454694 -0.000000011439 -424.727322460967 -0.000000006273 -424.727322464914 -0.000000003947 -424.727322466709 -0.000000001795 -424.727322467295 -0.000000000587 -424.727322467671 -0.000000000376 -424.727322468048 -0.000000000376 -424.727322468416 -0.000000000369 -424.727322468773 -0.000000000357 -424.727322468927 -0.000000000154 -424.727322469003 -0.000000000076 -424.727322469023 -0.000000000020 -424.727322469027 -0.000000000004 -424.727322469 30 0.0000 4.201482046339e+02 -2.011499980571e+03 6.534617899947e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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 -424.523812128104 -424.599319160902 -0.075507032799 -424.699666070345 -0.100346909443 -424.716523435696 -0.016857365351 -424.720441499547 -0.003918063851 -424.723912846583 -0.003471347036 -424.724983066809 -0.001070220226 -424.725929497690 -0.000946430881 -424.727080998321 -0.001151500631 -424.727593051953 -0.000512053633 -424.727942543528 -0.000349491574 -424.728019278801 -0.000076735273 -424.728039747001 -0.000020468201 -424.728041961640 -0.000002214638 -424.728051170722 -0.000009209082 -424.728051500826 -0.000000330105 -424.728051527652 -0.000000026826 -424.728051560927 -0.000000033275 -424.728051565582 -0.000000004655 -424.728051568495 -0.000000002913 -424.728051570007 -0.000000001512 -424.728051570441 -0.000000000434 -424.728051570690 -0.000000000249 -424.728051570811 -0.000000000121 -424.728051570905 -0.000000000094 -424.728051570996 -0.000000000092 -424.728051571060 -0.000000000064 -424.728051571090 -0.000000000030 -424.728051571101 -0.000000000011 -424.728051571106 -0.000000000004 -424.728051571104 0.000000000002 -424.728051571 31 0.0000 4.201678160110e+02 -2.010544537911e+03 6.529623302965e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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 -424.510921531939 -424.591246432476 -0.080324900537 -424.700159562389 -0.108913129913 -424.717374327271 -0.017214764882 -424.721459790269 -0.004085462998 -424.725000541333 -0.003540751064 -424.726079547182 -0.001079005849 -424.727080706949 -0.001001159767 -424.728235175022 -0.001154468073 -424.728701392160 -0.000466217138 -424.728999876315 -0.000298484155 -424.729048653178 -0.000048776864 -424.729059309692 -0.000010656514 -424.729060188577 -0.000000878885 -424.729071203679 -0.000011015102 -424.729071403854 -0.000000200175 -424.729071414219 -0.000000010365 -424.729071428244 -0.000000014025 -424.729071430453 -0.000000002209 -424.729071431753 -0.000000001300 -424.729071432355 -0.000000000601 -424.729071432523 -0.000000000169 -424.729071432575 -0.000000000052 -424.729071432609 -0.000000000034 -424.729071432637 -0.000000000028 -424.729071432653 -0.000000000016 -424.729071432667 -0.000000000015 -424.729071432673 -0.000000000006 -424.729071432674 -0.000000000001 -424.729071432672 0.000000000002 -424.729071433 30 0.0000 4.201817304240e+02 -2.009362058701e+03 6.523536453711e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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 -424.497020960280 -424.582935929749 -0.085914969470 -424.701372576806 -0.118436647057 -424.718619267538 -0.017246690731 -424.722751959523 -0.004132691986 -424.726235370082 -0.003483410559 -424.727302562536 -0.001067192454 -424.728311336387 -0.001008773852 -424.729465230180 -0.001153893793 -424.729899822591 -0.000434592411 -424.730161844229 -0.000262021638 -424.730199254477 -0.000037410249 -424.730206109996 -0.000006855519 -424.730206771799 -0.000000661803 -424.730217508854 -0.000010737055 -424.730217764427 -0.000000255573 -424.730217779517 -0.000000015091 -424.730217788036 -0.000000008519 -424.730217790147 -0.000000002111 -424.730217791083 -0.000000000936 -424.730217791467 -0.000000000385 -424.730217791562 -0.000000000094 -424.730217791606 -0.000000000044 -424.730217791634 -0.000000000029 -424.730217791656 -0.000000000022 -424.730217791668 -0.000000000011 -424.730217791677 -0.000000000009 -424.730217791680 -0.000000000003 -424.730217791685 -0.000000000005 -424.730217791682 0.000000000003 -424.730217792 30 0.0000 4.201914912027e+02 -2.007982239317e+03 6.516497159009e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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 -424.482514259394 -424.574471016764 -0.091956757370 -424.703022469886 -0.128551453122 -424.719985448279 -0.016962978393 -424.724103535584 -0.004118087305 -424.727501883956 -0.003398348372 -424.728549731355 -0.001047847399 -424.729548412322 -0.000998680966 -424.730671142535 -0.001122730213 -424.731105457955 -0.000434315421 -424.731352434329 -0.000246976373 -424.731378734482 -0.000026300153 -424.731383568287 -0.000004833805 -424.731380135317 0.000003432971 -424.731380381184 -0.000000245867 -424.731380414044 -0.000000032860 -424.731380435337 -0.000000021293 -424.731380445248 -0.000000009912 -424.731380448228 -0.000000002980 -424.731380448575 -0.000000000347 -424.731380448638 -0.000000000063 -424.731380448666 -0.000000000027 -424.731380448691 -0.000000000025 -424.731380448720 -0.000000000029 -424.731380448735 -0.000000000015 -424.731380448743 -0.000000000008 -424.731380448745 -0.000000000002 -424.731380448748 -0.000000000003 -424.731380448755 -0.000000000007 -424.731380449 29 -0.0000 4.201926400036e+02 -2.006339228713e+03 6.508213492886e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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 -424.467037257427 -424.565502959284 -0.098465701857 -424.704835294480 -0.139332335196 -424.721367115704 -0.016531821224 -424.725433924619 -0.004066808914 -424.728728949511 -0.003295024893 -424.729757341949 -0.001028392437 -424.730740251380 -0.000982909431 -424.731829923191 -0.001089671811 -424.732256767719 -0.000426844528 -424.732488931151 -0.000232163432 -424.732514016294 -0.000025085143 -424.732517938398 -0.000003922104 -424.732508936288 0.000009002110 -424.732509176401 -0.000000240113 -424.732509200877 -0.000000024476 -424.732509217202 -0.000000016324 -424.732509223394 -0.000000006193 -424.732509225501 -0.000000002107 -424.732509225923 -0.000000000422 -424.732509226005 -0.000000000082 -424.732509226066 -0.000000000061 -424.732509226143 -0.000000000077 -424.732509226235 -0.000000000092 -424.732509226267 -0.000000000032 -424.732509226273 -0.000000000006 -424.732509226 26 0.0000 4.201962525483e+02 -2.004630797286e+03 6.499591012598e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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 -424.453327014468 -424.557587522264 -0.104260507796 -424.706552539493 -0.148965017229 -424.722682151158 -0.016129611665 -424.726697263768 -0.004015112610 -424.729892519742 -0.003195255974 -424.730893401616 -0.001000881874 -424.731839863012 -0.000946461396 -424.732877950816 -0.001038087804 -424.733317907282 -0.000439956467 -424.733544245431 -0.000226338148 -424.733567529643 -0.000023284213 -424.733571140820 -0.000003611176 -424.733560764578 0.000010376242 -424.733561000888 -0.000000236310 -424.733561022919 -0.000000022031 -424.733561038021 -0.000000015103 -424.733561043182 -0.000000005160 -424.733561045005 -0.000000001823 -424.733561045444 -0.000000000439 -424.733561045544 -0.000000000100 -424.733561045623 -0.000000000079 -424.733561045725 -0.000000000103 -424.733561045832 -0.000000000106 -424.733561045870 -0.000000000039 -424.733561045872 -0.000000000002 -424.733561046 26 0.0000 4.201831733636e+02 -2.002631667156e+03 6.489647037699e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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 -424.434421172507 -424.546469912980 -0.112048740473 -424.708325791715 -0.161855878735 -424.723965841841 -0.015640050126 -424.727924672025 -0.003958830185 -424.730997252239 -0.003072580214 -424.731967443573 -0.000970191333 -424.732862150425 -0.000894706852 -424.733839997656 -0.000977847231 -424.734295389078 -0.000455391422 -424.734508397801 -0.000213008723 -424.734529700068 -0.000021302267 -424.734532881423 -0.000003181355 -424.734521522529 0.000011358894 -424.734521759535 -0.000000237007 -424.734521778255 -0.000000018720 -424.734521787472 -0.000000009217 -424.734521790727 -0.000000003255 -424.734521792094 -0.000000001367 -424.734521792367 -0.000000000273 -424.734521792419 -0.000000000052 -424.734521792449 -0.000000000031 -424.734521792481 -0.000000000032 -424.734521792521 -0.000000000039 -424.734521792550 -0.000000000029 -424.734521792552 -0.000000000002 -424.734521792549 0.000000000003 -424.734521793 27 0.0000 4.201988114686e+02 -2.000992527742e+03 6.481291117161e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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 -424.430318034801 -424.515128471378 -0.084810436577 -424.711303574831 -0.196175103454 -424.725002707176 -0.013699132345 -424.728880172001 -0.003877464824 -424.731625899356 -0.002745727356 -424.732665317685 -0.001039418328 -424.733662699672 -0.000997381988 -424.734539747901 -0.000877048229 -424.735009361988 -0.000469614087 -424.735196079960 -0.000186717972 -424.735220269553 -0.000024189593 -424.735222501829 -0.000002232276 -424.735218304195 0.000004197634 -424.735218546445 -0.000000242250 -424.735218565008 -0.000000018563 -424.735218575414 -0.000000010406 -424.735218579131 -0.000000003717 -424.735218581045 -0.000000001915 -424.735218581578 -0.000000000533 -424.735218581746 -0.000000000168 -424.735218581894 -0.000000000148 -424.735218582093 -0.000000000200 -424.735218582226 -0.000000000133 -424.735218582263 -0.000000000037 -424.735218582272 -0.000000000009 -424.735218582274 -0.000000000001 -424.735218582274 -0.000000000001 -424.735218582 28 0.0000 4.201513192826e+02 -1.998652864473e+03 6.469921582779e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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 -424.407068517910 -424.501470909461 -0.094402391552 -424.711778373051 -0.210307463589 -424.726273130343 -0.014494757292 -424.730154554973 -0.003881424630 -424.732674858143 -0.002520303170 -424.733782434804 -0.001107576661 -424.734692936221 -0.000910501417 -424.735513448406 -0.000820512185 -424.735977143117 -0.000463694711 -424.736152247423 -0.000175104306 -424.736173232236 -0.000020984813 -424.736175440278 -0.000002208042 -424.736168286677 0.000007153601 -424.736168505038 -0.000000218361 -424.736168515636 -0.000000010598 -424.736168523615 -0.000000007979 -424.736168525542 -0.000000001928 -424.736168526838 -0.000000001295 -424.736168527546 -0.000000000708 -424.736168527947 -0.000000000401 -424.736168528306 -0.000000000359 -424.736168528765 -0.000000000459 -424.736168528921 -0.000000000156 -424.736168528935 -0.000000000014 -424.736168528936 -0.000000000001 -424.736168529 26 0.0000 4.201828342107e+02 -1.997374238718e+03 6.463254501411e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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 -424.399268176955 -424.497246533569 -0.097978356614 -424.712544301059 -0.215297767490 -424.727237903913 -0.014693602853 -424.731103130425 -0.003865226512 -424.733552889070 -0.002449758645 -424.734649655195 -0.001096766125 -424.735505275964 -0.000855620769 -424.736294127085 -0.000788851122 -424.736774776945 -0.000480649859 -424.736959905994 -0.000185129050 -424.736981973136 -0.000022067141 -424.736984170422 -0.000002197286 -424.736971330628 0.000012839794 -424.736971559289 -0.000000228660 -424.736971569642 -0.000000010353 -424.736971579757 -0.000000010115 -424.736971581715 -0.000000001958 -424.736971582909 -0.000000001194 -424.736971583475 -0.000000000567 -424.736971583763 -0.000000000287 -424.736971584000 -0.000000000237 -424.736971584356 -0.000000000356 -424.736971584517 -0.000000000161 -424.736971584543 -0.000000000026 -424.736971584545 -0.000000000002 -424.736971585 26 0.0000 4.201646468610e+02 -1.995185987113e+03 6.452412938126e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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 -424.380988189677 -424.486663136062 -0.105674946385 -424.712617595261 -0.225954459199 -424.728230334732 -0.015612739472 -424.732111167351 -0.003880832619 -424.734411006678 -0.002299839326 -424.735533776464 -0.001122769786 -424.736302535367 -0.000768758903 -424.737034082612 -0.000731547245 -424.737518663376 -0.000484580763 -424.737699202229 -0.000180538853 -424.737724523311 -0.000025321082 -424.737726967433 -0.000002444122 -424.737714465725 0.000012501709 -424.737714683803 -0.000000218078 -424.737714692362 -0.000000008559 -424.737714703829 -0.000000011468 -424.737714705729 -0.000000001900 -424.737714707080 -0.000000001351 -424.737714707976 -0.000000000896 -424.737714708571 -0.000000000595 -424.737714709079 -0.000000000509 -424.737714709668 -0.000000000589 -424.737714709812 -0.000000000144 -424.737714709828 -0.000000000016 -424.737714709828 0.000000000000 -424.737714710 26 0.0000 4.201615353566e+02 -1.993319120115e+03 6.443056028547e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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 -424.373966079506 -424.482837852930 -0.108871773425 -424.713344333886 -0.230506480956 -424.729009940040 -0.015665606154 -424.732877741192 -0.003867801152 -424.735156433829 -0.002278692637 -424.736258190887 -0.001101757058 -424.736989227855 -0.000731036968 -424.737677470720 -0.000688242865 -424.738163737399 -0.000486266679 -424.738350842154 -0.000187104756 -424.738378536477 -0.000027694323 -424.738381218396 -0.000002681919 -424.738363268659 0.000017949737 -424.738363490173 -0.000000221514 -424.738363498605 -0.000000008432 -424.738363512115 -0.000000013511 -424.738363514146 -0.000000002030 -424.738363515591 -0.000000001446 -424.738363516569 -0.000000000978 -424.738363517251 -0.000000000682 -424.738363517824 -0.000000000573 -424.738363518489 -0.000000000666 -424.738363518652 -0.000000000162 -424.738363518671 -0.000000000020 -424.738363518673 -0.000000000002 -424.738363519 26 0.0000 4.201548343717e+02 -1.991211563965e+03 6.432551351814e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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 -424.352848235657 -424.470564653915 -0.117716418259 -424.712482137031 -0.241917483115 -424.729673954794 -0.017191817763 -424.733628826523 -0.003954871729 -424.735796579663 -0.002167753140 -424.736933994775 -0.001137415112 -424.737563527426 -0.000629532651 -424.738158532250 -0.000595004823 -424.738647784932 -0.000489252682 -424.738825945947 -0.000178161015 -424.738853399609 -0.000027453662 -424.738856338574 -0.000002938965 -424.738835617376 0.000020721198 -424.738835840334 -0.000000222958 -424.738835847346 -0.000000007012 -424.738835861261 -0.000000013915 -424.738835862768 -0.000000001507 -424.738835863722 -0.000000000953 -424.738835864348 -0.000000000626 -424.738835864784 -0.000000000436 -424.738835865142 -0.000000000358 -424.738835865532 -0.000000000390 -424.738835865657 -0.000000000125 -424.738835865683 -0.000000000025 -424.738835865697 -0.000000000014 -424.738835865695 0.000000000002 -424.738835865695 0.000000000000 -424.738835866 28 -0.0000 4.201531441382e+02 -1.989638845725e+03 6.424655339407e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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 -424.354343563506 -424.471634867740 -0.117291304234 -424.713259736774 -0.241624869035 -424.730201348457 -0.016941611682 -424.734143881297 -0.003942532840 -424.736338793232 -0.002194911935 -424.737452061889 -0.001113268657 -424.738070727224 -0.000618665336 -424.738647915201 -0.000577187977 -424.739127754445 -0.000479839243 -424.739311697330 -0.000183942885 -424.739341780348 -0.000030083018 -424.739344913367 -0.000003133019 -424.739319239339 0.000025674028 -424.739319488836 -0.000000249497 -424.739319497968 -0.000000009132 -424.739319511836 -0.000000013868 -424.739319513655 -0.000000001819 -424.739319514789 -0.000000001134 -424.739319515489 -0.000000000701 -424.739319515958 -0.000000000468 -424.739319516335 -0.000000000377 -424.739319516814 -0.000000000479 -424.739319516987 -0.000000000174 -424.739319517018 -0.000000000030 -424.739319517020 -0.000000000002 -424.739319517020 -0.000000000001 -424.739319517 27 0.0000 4.201299062723e+02 -1.987491766300e+03 6.414089484774e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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 -424.334920478992 -424.460366543539 -0.125446064546 -424.712151098142 -0.251784554604 -424.730770721714 -0.018619623572 -424.734835379062 -0.004064657348 -424.736969000299 -0.002133621237 -424.738105391074 -0.001136390776 -424.738639808900 -0.000534417825 -424.739127523895 -0.000487714996 -424.739583063219 -0.000455539324 -424.739760297064 -0.000177233845 -424.739792866061 -0.000032568997 -424.739795884925 -0.000003018864 -424.739769217392 0.000026667533 -424.739769508735 -0.000000291343 -424.739769521611 -0.000000012876 -424.739769534349 -0.000000012738 -424.739769536279 -0.000000001930 -424.739769537276 -0.000000000997 -424.739769537987 -0.000000000712 -424.739769538612 -0.000000000625 -424.739769539146 -0.000000000534 -424.739769539664 -0.000000000518 -424.739769539773 -0.000000000109 -424.739769539797 -0.000000000024 -424.739769539805 -0.000000000008 -424.739769539806 -0.000000000001 -424.739769540 27 0.0000 4.201556223206e+02 -1.986407983172e+03 6.408455024889e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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 -424.334198867443 -424.460197176561 -0.125998309118 -424.711994527112 -0.251797350551 -424.731274849924 -0.019280322812 -424.735377808992 -0.004102959068 -424.737492885928 -0.002115076936 -424.738644549387 -0.001151663459 -424.739159558707 -0.000515009320 -424.739639252547 -0.000479693840 -424.740103854290 -0.000464601744 -424.740282284300 -0.000178430010 -424.740315995175 -0.000033710875 -424.740319373032 -0.000003377857 -424.740290989789 0.000028383244 -424.740291226806 -0.000000237017 -424.740291235717 -0.000000008911 -424.740291246975 -0.000000011258 -424.740291248515 -0.000000001540 -424.740291249453 -0.000000000937 -424.740291250056 -0.000000000603 -424.740291250498 -0.000000000442 -424.740291250872 -0.000000000374 -424.740291251265 -0.000000000393 -424.740291251388 -0.000000000123 -424.740291251426 -0.000000000038 -424.740291251440 -0.000000000014 -424.740291251442 -0.000000000002 -424.740291251443 -0.000000000001 -424.740291251 28 0.0000 4.201283949140e+02 -1.984358812501e+03 6.398378234578e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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 -424.322087476922 -424.453310708815 -0.131223231894 -424.711471052321 -0.258160343506 -424.731775692452 -0.020304640131 -424.735980375150 -0.004204682697 -424.738090080987 -0.002109705837 -424.739224761069 -0.001134680082 -424.739682021999 -0.000457260930 -424.740095932866 -0.000413910867 -424.740535304247 -0.000439371380 -424.740720720552 -0.000185416305 -424.740756873866 -0.000036153314 -424.740760151414 -0.000003277548 -424.740734157917 0.000025993497 -424.740734390676 -0.000000232759 -424.740734399370 -0.000000008694 -424.740734411808 -0.000000012437 -424.740734413584 -0.000000001776 -424.740734414772 -0.000000001188 -424.740734415528 -0.000000000756 -424.740734415999 -0.000000000471 -424.740734416317 -0.000000000319 -424.740734416586 -0.000000000269 -424.740734416693 -0.000000000107 -424.740734416749 -0.000000000056 -424.740734416783 -0.000000000034 -424.740734416789 -0.000000000007 -424.740734416788 0.000000000002 -424.740734417 28 -0.0000 4.201308900102e+02 -1.982654021805e+03 6.389790888827e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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 -424.314675572693 -424.449128650701 -0.134453078008 -424.710665125661 -0.261536474960 -424.732143776984 -0.021478651323 -424.736460441598 -0.004316664614 -424.738568685779 -0.002108244181 -424.739708825093 -0.001140139314 -424.740130717401 -0.000421892308 -424.740504749489 -0.000374032088 -424.740918521419 -0.000413771930 -424.741099966116 -0.000181444697 -424.741139308120 -0.000039342005 -424.741143444803 -0.000004136683 -424.741131557810 0.000011886993 -424.741131778672 -0.000000220862 -424.741131786779 -0.000000008106 -424.741131797926 -0.000000011147 -424.741131799544 -0.000000001618 -424.741131800647 -0.000000001103 -424.741131801443 -0.000000000796 -424.741131801992 -0.000000000549 -424.741131802344 -0.000000000352 -424.741131802616 -0.000000000272 -424.741131802726 -0.000000000110 -424.741131802788 -0.000000000062 -424.741131802817 -0.000000000029 -424.741131802823 -0.000000000006 -424.741131802821 0.000000000002 -424.741131803 28 -0.0000 4.201289004687e+02 -1.980836297443e+03 6.380699242155e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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 -424.305517844114 -424.443867862547 -0.138350018433 -424.710104756476 -0.266236893929 -424.732491484280 -0.022386727804 -424.736930453725 -0.004438969445 -424.739058329922 -0.002127876197 -424.740177242286 -0.001118912363 -424.740554283079 -0.000377040793 -424.740877448639 -0.000323165560 -424.741256513807 -0.000379065168 -424.741441224223 -0.000184710416 -424.741483199752 -0.000041975528 -424.741487127689 -0.000003927938 -424.741482163207 0.000004964482 -424.741482388710 -0.000000225503 -424.741482396632 -0.000000007922 -424.741482409796 -0.000000013164 -424.741482411667 -0.000000001871 -424.741482412912 -0.000000001245 -424.741482413748 -0.000000000836 -424.741482414239 -0.000000000491 -424.741482414536 -0.000000000297 -424.741482414771 -0.000000000236 -424.741482414869 -0.000000000097 -424.741482414925 -0.000000000056 -424.741482414962 -0.000000000038 -424.741482414964 -0.000000000002 -424.741482414967 -0.000000000003 -424.741482415 28 -0.0000 4.201228635304e+02 -1.978966091919e+03 6.371356244991e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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 -424.301769336765 -424.441848071698 -0.140078734934 -424.709872930090 -0.268024858391 -424.732782013575 -0.022909083485 -424.737284693311 -0.004502679737 -424.739418156891 -0.002133463580 -424.740527710410 -0.001109553519 -424.740885881012 -0.000358170602 -424.741188739907 -0.000302858895 -424.741554548898 -0.000365808991 -424.741742155644 -0.000187606746 -424.741786420334 -0.000044264690 -424.741790847330 -0.000004426996 -424.741790131636 0.000000715695 -424.741790343781 -0.000000212145 -424.741790351464 -0.000000007683 -424.741790364233 -0.000000012769 -424.741790366084 -0.000000001851 -424.741790367355 -0.000000001270 -424.741790368223 -0.000000000868 -424.741790368752 -0.000000000529 -424.741790369085 -0.000000000333 -424.741790369348 -0.000000000263 -424.741790369450 -0.000000000103 -424.741790369520 -0.000000000070 -424.741790369555 -0.000000000035 -424.741790369564 -0.000000000009 -424.741790369563 0.000000000001 -424.741790370 28 -0.0000 4.201198878804e+02 -1.977132974656e+03 6.362196603224e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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 -424.294325842983 -424.437521296757 -0.143195453774 -424.709455683943 -0.271934387186 -424.733029101018 -0.023573417075 -424.737644139114 -0.004615038097 -424.739804074920 -0.002159935806 -424.740898554701 -0.001094479781 -424.741228155906 -0.000329601205 -424.741496769596 -0.000268613689 -424.741827072517 -0.000330302921 -424.742009519202 -0.000182446685 -424.742054994158 -0.000045474956 -424.742059662852 -0.000004668695 -424.742059980432 -0.000000317580 -424.742059101257 0.000000879176 -424.742059309874 -0.000000208617 -424.742059316813 -0.000000006939 -424.742059320088 -0.000000003275 -424.742059321284 -0.000000001196 -424.742059322054 -0.000000000770 -424.742059322682 -0.000000000628 -424.742059322942 -0.000000000261 -424.742059322992 -0.000000000049 -424.742059323025 -0.000000000033 -424.742059323043 -0.000000000018 -424.742059323067 -0.000000000024 -424.742059323080 -0.000000000013 -424.742059323087 -0.000000000006 -424.742059323 28 0.0000 4.201167440767e+02 -1.975373023511e+03 6.353389315751e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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 -424.292731532462 -424.436764996159 -0.144033463697 -424.709673916865 -0.272908920706 -424.733258989127 -0.023585072261 -424.737904500777 -0.004645511650 -424.740077704220 -0.002173203443 -424.741160487368 -0.001082783148 -424.741479201131 -0.000318713762 -424.741735195369 -0.000255994239 -424.742054144118 -0.000318948748 -424.742240462264 -0.000186318146 -424.742288000245 -0.000047537981 -424.742292853147 -0.000004852902 -424.742293162567 -0.000000309420 -424.742289495813 0.000003666754 -424.742289712254 -0.000000216441 -424.742289718834 -0.000000006580 -424.742289721971 -0.000000003137 -424.742289722828 -0.000000000857 -424.742289723281 -0.000000000453 -424.742289723667 -0.000000000386 -424.742289723912 -0.000000000246 -424.742289723983 -0.000000000071 -424.742289724023 -0.000000000040 -424.742289724052 -0.000000000028 -424.742289724072 -0.000000000021 -424.742289724088 -0.000000000016 -424.742289724096 -0.000000000007 -424.742289724 28 0.0000 4.201075685684e+02 -1.973538225428e+03 6.344261710889e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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 -424.287117308633 -424.433464960861 -0.146347652228 -424.709374174173 -0.275909213313 -424.733446758607 -0.024072584434 -424.738175879081 -0.004729120474 -424.740366441970 -0.002190562889 -424.741439618609 -0.001073176638 -424.741740116154 -0.000300497545 -424.741973894937 -0.000233778783 -424.742264659957 -0.000290765020 -424.742442515036 -0.000177855079 -424.742491225556 -0.000048710520 -424.742496636823 -0.000005411267 -424.742497038055 -0.000000401232 -424.742491006095 0.000006031961 -424.742491226237 -0.000000220142 -424.742491233761 -0.000000007524 -424.742491236559 -0.000000002797 -424.742491237824 -0.000000001265 -424.742491238649 -0.000000000825 -424.742491239295 -0.000000000646 -424.742491239528 -0.000000000233 -424.742491239575 -0.000000000047 -424.742491239598 -0.000000000023 -424.742491239622 -0.000000000024 -424.742491239641 -0.000000000019 -424.742491239652 -0.000000000012 -424.742491239660 -0.000000000007 -424.742491240 28 0.0000 4.201173526550e+02 -1.972008447001e+03 6.336521674735e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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 -424.285212751436 -424.432480234944 -0.147267483508 -424.709737985199 -0.277257750255 -424.733620952040 -0.023882966841 -424.738380413191 -0.004759461151 -424.740592561696 -0.002212148504 -424.741647010614 -0.001054448918 -424.741934013600 -0.000287002986 -424.742153495015 -0.000219481416 -424.742429418394 -0.000275923379 -424.742609882806 -0.000180464412 -424.742660292517 -0.000050409711 -424.742665598092 -0.000005305575 -424.742665982177 -0.000000384084 -424.742653838656 0.000012143520 -424.742654048175 -0.000000209518 -424.742654054798 -0.000000006623 -424.742654057266 -0.000000002468 -424.742654058302 -0.000000001036 -424.742654058957 -0.000000000655 -424.742654059466 -0.000000000509 -424.742654059689 -0.000000000223 -424.742654059740 -0.000000000051 -424.742654059779 -0.000000000039 -424.742654059804 -0.000000000025 -424.742654059824 -0.000000000019 -424.742654059837 -0.000000000014 -424.742654059842 -0.000000000005 -424.742654060 28 0.0000 4.200913895963e+02 -1.970120827322e+03 6.327238762526e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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 -424.559396914483 -424.625002367540 -0.065605453057 -424.706732146909 -0.081729779369 -424.720699085084 -0.013966938175 -424.723153850624 -0.002454765541 -424.725121098802 -0.001967248177 -424.725698895141 -0.000577796339 -424.726049585915 -0.000350690774 -424.726482466272 -0.000432880357 -424.726815459357 -0.000332993084 -424.727078787910 -0.000263328553 -424.727180095060 -0.000101307150 -424.727263057384 -0.000082962324 -424.727303390419 -0.000040333036 -424.727319874906 -0.000016484487 -424.727324308863 -0.000004433957 -424.727327778437 -0.000003469574 -424.727330444794 -0.000002666357 -424.727332400991 -0.000001956197 -424.727333494561 -0.000001093570 -424.727336662500 -0.000003167938 -424.727359265511 -0.000022603012 -424.727359413227 -0.000000147716 -424.727359415857 -0.000000002631 -424.727359422727 -0.000000006869 -424.727359423499 -0.000000000772 -424.727359423996 -0.000000000497 -424.727359424562 -0.000000000566 -424.727359425007 -0.000000000445 -424.727359425305 -0.000000000298 -424.727359425569 -0.000000000264 -424.727359425778 -0.000000000209 -424.727359426155 -0.000000000377 -424.727359427327 -0.000000001171 -424.727359433645 -0.000000006318 -424.727359453454 -0.000000019809 -424.727359463268 -0.000000009814 -424.727359472606 -0.000000009337 -424.727359472908 -0.000000000302 -424.727359473832 -0.000000000924 -424.727359474077 -0.000000000245 -424.727359474112 -0.000000000035 -424.727359474115 -0.000000000003 -424.727359474111 0.000000000005 -424.727359474112 -0.000000000002 -424.727359474112 0.000000000000 -424.727359474 46 0.0051 4.201068474767e+02 -2.013228532535e+03 6.543690452364e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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. 0.0051 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -424.570872491064 -424.634338783125 -0.063466292062 -424.712435997723 -0.078097214597 -424.725454981555 -0.013018983832 -424.727416427903 -0.001961446349 -424.728755228038 -0.001338800135 -424.729050268466 -0.000295040428 -424.729184289953 -0.000134021488 -424.729314721853 -0.000130431900 -424.729410960466 -0.000096238613 -424.729482020859 -0.000071060393 -424.729507310003 -0.000025289144 -424.729516133542 -0.000008823539 -424.729517592333 -0.000001458791 -424.729545695871 -0.000028103538 -424.729545865336 -0.000000169465 -424.729545873333 -0.000000007997 -424.729545875277 -0.000000001944 -424.729545876260 -0.000000000984 -424.729545876744 -0.000000000484 -424.729545877049 -0.000000000305 -424.729545877216 -0.000000000167 -424.729545877304 -0.000000000088 -424.729545877392 -0.000000000088 -424.729545877459 -0.000000000067 -424.729545877512 -0.000000000053 -424.729545877530 -0.000000000018 -424.729545877533 -0.000000000003 -424.729545877537 -0.000000000005 -424.729545878 29 0.3393 4.201331199884e+02 -2.014061930840e+03 6.547734867618e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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. 0.3393 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -424.587656230780 -424.647668668989 -0.060012438209 -424.720575879369 -0.072907210381 -424.733056699793 -0.012480820424 -424.734671268872 -0.001614569079 -424.735592293198 -0.000921024325 -424.735703612697 -0.000111319499 -424.735728427103 -0.000024814406 -424.735736258531 -0.000007831428 -424.735738292107 -0.000002033576 -424.735739062979 -0.000000770872 -424.735770098684 -0.000031035706 -424.735770398329 -0.000000299644 -424.735770486254 -0.000000087925 -424.735770528369 -0.000000042115 -424.735770609271 -0.000000080902 -424.735770656921 -0.000000047650 -424.735770664671 -0.000000007750 -424.735770664972 -0.000000000300 -424.735770665008 -0.000000000036 -424.735770665014 -0.000000000006 -424.735770665013 0.000000000001 -424.735770665 22 0.6508 4.201334862484e+02 -2.013675661172e+03 6.545776181054e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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. 0.6508 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -424.603129557205 -424.660423335757 -0.057293778552 -424.729454989610 -0.069031653853 -424.742100365513 -0.012645375903 -424.743665390946 -0.001565025434 -424.744574515285 -0.000909124339 -424.744702178413 -0.000127663127 -424.744739513948 -0.000037335536 -424.744759520038 -0.000020006090 -424.744766202878 -0.000006682840 -424.744768903775 -0.000002700897 -424.744769544063 -0.000000640288 -424.744795055013 -0.000025510950 -424.744795275409 -0.000000220396 -424.744795293763 -0.000000018354 -424.744795301197 -0.000000007435 -424.744795306185 -0.000000004987 -424.744795308916 -0.000000002731 -424.744795310159 -0.000000001243 -424.744795310453 -0.000000000294 -424.744795310502 -0.000000000049 -424.744795310517 -0.000000000015 -424.744795310522 -0.000000000005 -424.744795311 23 0.8266 4.201220709766e+02 -2.013338981314e+03 6.544117470093e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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. 0.8266 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -424.617877684287 -424.672871415376 -0.054993731089 -424.739068515928 -0.066197100552 -424.751928360132 -0.012859844204 -424.753601488729 -0.001673128598 -424.754679299091 -0.001077810362 -424.754876941801 -0.000197642710 -424.754937940490 -0.000060998689 -424.754968881983 -0.000030941493 -424.754973869375 -0.000004987393 -424.754974592955 -0.000000723580 -424.754993112729 -0.000018519775 -424.754993332952 -0.000000220222 -424.754993347656 -0.000000014705 -424.754993353282 -0.000000005626 -424.754993356033 -0.000000002750 -424.754993357178 -0.000000001145 -424.754993357452 -0.000000000274 -424.754993357519 -0.000000000067 -424.754993357531 -0.000000000013 -424.754993357535 -0.000000000003 -424.754993357538 -0.000000000004 -424.754993358 22 0.9202 4.201100441975e+02 -2.013210995301e+03 6.543508003349e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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. 0.9202 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -424.631954012852 -424.684942703115 -0.052988690264 -424.748579741928 -0.063637038813 -424.761668657020 -0.013088915092 -424.763461367406 -0.001792710386 -424.764654854418 -0.001193487012 -424.764870540934 -0.000215686515 -424.764925943449 -0.000055402515 -424.764946110536 -0.000020167087 -424.764947811367 -0.000001700831 -424.764957423176 -0.000009611809 -424.764957641628 -0.000000218452 -424.764957653094 -0.000000011466 -424.764957659698 -0.000000006603 -424.764957660791 -0.000000001093 -424.764957661144 -0.000000000354 -424.764957661239 -0.000000000095 -424.764957661251 -0.000000000012 -424.764957661259 -0.000000000008 -424.764957661253 0.000000000006 -424.764957661 20 0.9701 4.201033112873e+02 -2.013330722675e+03 6.544110957679e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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. 0.9701 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -424.645337118549 -424.696484031608 -0.051146913059 -424.757342130986 -0.060858099378 -424.770479863260 -0.013137732274 -424.772300408585 -0.001820545325 -424.773457887520 -0.001157478935 -424.773641761541 -0.000183874021 -424.773682341184 -0.000040579643 -424.773693516508 -0.000011175324 -424.773694289887 -0.000000773379 -424.773691769010 0.000002520877 -424.773691965478 -0.000000196468 -424.773691972696 -0.000000007218 -424.773691979758 -0.000000007062 -424.773691980330 -0.000000000572 -424.773691980488 -0.000000000158 -424.773691980525 -0.000000000037 -424.773691980530 -0.000000000005 -424.773691981 18 0.9977 4.201086448472e+02 -2.013731313823e+03 6.546048922422e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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. 0.9977 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -424.657955876776 -424.707278531263 -0.049322654487 -424.764779355638 -0.057500824375 -424.777719165477 -0.012939809839 -424.779440669531 -0.001721504054 -424.780448060133 -0.001007390602 -424.780591012270 -0.000142952137 -424.780620069873 -0.000029057603 -424.780627022487 -0.000006952614 -424.780612697646 0.000014324841 -424.780612945472 -0.000000247826 -424.780612966910 -0.000000021438 -424.780612982636 -0.000000015726 -424.780612984695 -0.000000002059 -424.780612985357 -0.000000000662 -424.780612985478 -0.000000000121 -424.780612985498 -0.000000000020 -424.780612985504 -0.000000000006 -424.780612986 18 1.0134 4.201311019868e+02 -2.014426305753e+03 6.549359053038e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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. 1.0134 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -424.669317511029 -424.716805090867 -0.047487579839 -424.770586540980 -0.053781450113 -424.783089356573 -0.012502815592 -424.784620663877 -0.001531307305 -424.785453357252 -0.000832693374 -424.785565155131 -0.000111797879 -424.785587156425 -0.000022001294 -424.785592262551 -0.000005106126 -424.785572308570 0.000019953981 -424.785572542632 -0.000000234062 -424.785572560759 -0.000000018126 -424.785572572591 -0.000000011833 -424.785572574106 -0.000000001515 -424.785572574550 -0.000000000444 -424.785572574639 -0.000000000089 -424.785572574651 -0.000000000012 -424.785572574650 0.000000000001 -424.785572575 18 1.0224 4.201712400726e+02 -2.015356594798e+03 6.553745657508e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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. 1.0224 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -424.677982475142 -424.723947710041 -0.045965234898 -424.774623668412 -0.050675958371 -424.786729190814 -0.012105522402 -424.788090719873 -0.001361529059 -424.788797767471 -0.000707047599 -424.788890668272 -0.000092900800 -424.788909199937 -0.000018531665 -424.788913447509 -0.000004247572 -424.788906627596 0.000006819913 -424.788906868823 -0.000000241227 -424.788906884058 -0.000000015235 -424.788906893245 -0.000000009188 -424.788906894392 -0.000000001147 -424.788906894674 -0.000000000282 -424.788906894737 -0.000000000063 -424.788906894753 -0.000000000017 -424.788906894753 0.000000000001 -424.788906895 18 1.0276 4.202202633562e+02 -2.016272731972e+03 6.558014959400e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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. 1.0276 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -424.682652062399 -424.727822947239 -0.045170884839 -424.777225623909 -0.049402676671 -424.789152793958 -0.011927170049 -424.790458507835 -0.001305713876 -424.791112089711 -0.000653581876 -424.791195535455 -0.000083445744 -424.791212995213 -0.000017459759 -424.791216946862 -0.000003951648 -424.791229417151 -0.000012470289 -424.791229660409 -0.000000243258 -424.791229675396 -0.000000014987 -424.791229684083 -0.000000008687 -424.791229685322 -0.000000001239 -424.791229685614 -0.000000000292 -424.791229685694 -0.000000000080 -424.791229685716 -0.000000000022 -424.791229685719 -0.000000000003 -424.791229685721 -0.000000000002 -424.791229686 19 1.0312 4.202588273710e+02 -2.016722139355e+03 6.560028366488e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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. 1.0312 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -424.683839639274 -424.728902982416 -0.045063343141 -424.778838571848 -0.049935589432 -424.790883380267 -0.012044808420 -424.792259500736 -0.001376120469 -424.792915785051 -0.000656284314 -424.792994680746 -0.000078895696 -424.793012202342 -0.000017521596 -424.793016234209 -0.000004031867 -424.793035220721 -0.000018986512 -424.793035454423 -0.000000233703 -424.793035470077 -0.000000015653 -424.793035478558 -0.000000008481 -424.793035480299 -0.000000001741 -424.793035480766 -0.000000000468 -424.793035480933 -0.000000000167 -424.793035480979 -0.000000000046 -424.793035480995 -0.000000000016 -424.793035481002 -0.000000000007 -424.793035481 19 1.0336 4.202687191921e+02 -2.016425087786e+03 6.558512800926e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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. 1.0336 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -424.683659858714 -424.728770281879 -0.045110423165 -424.779884503655 -0.051114221776 -424.792142351452 -0.012257847798 -424.793646996516 -0.001504645063 -424.794326721160 -0.000679724645 -424.794403478005 -0.000076756845 -424.794421642466 -0.000018164461 -424.794425945780 -0.000004303314 -424.794445687731 -0.000019741950 -424.794445927633 -0.000000239902 -424.794445946580 -0.000000018947 -424.794445955966 -0.000000009386 -424.794445958749 -0.000000002783 -424.794445959575 -0.000000000826 -424.794445959874 -0.000000000299 -424.794445959956 -0.000000000083 -424.794445959981 -0.000000000025 -424.794445959983 -0.000000000002 -424.794445960 19 1.0361 4.202770686842e+02 -2.015987017299e+03 6.556282349329e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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. 1.0361 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -424.682052195403 -424.727317165553 -0.045264970150 -424.779770099565 -0.052452934012 -424.792288093280 -0.012517993716 -424.793937662813 -0.001649569533 -424.794650442068 -0.000712779255 -424.794723914829 -0.000073472761 -424.794741651295 -0.000017736466 -424.794745916148 -0.000004264854 -424.794776699431 -0.000030783282 -424.794776941767 -0.000000242337 -424.794776962475 -0.000000020707 -424.794776972706 -0.000000010231 -424.794776976100 -0.000000003394 -424.794776977158 -0.000000001058 -424.794776977532 -0.000000000374 -424.794776977643 -0.000000000111 -424.794776977669 -0.000000000026 -424.794776977671 -0.000000000002 -424.794776978 19 1.0360 4.202430550140e+02 -2.015078434690e+03 6.552046882754e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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. 1.0360 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -424.679643567133 -424.725208158526 -0.045564591393 -424.780016805313 -0.054808646787 -424.793376817010 -0.013360011697 -424.795315094491 -0.001938277481 -424.796088978121 -0.000773883631 -424.796164324620 -0.000075346499 -424.796184420243 -0.000020095622 -424.796189476241 -0.000005055999 -424.796217129430 -0.000027653189 -424.796217393304 -0.000000263873 -424.796217422127 -0.000000028824 -424.796217435411 -0.000000013284 -424.796217441286 -0.000000005875 -424.796217443217 -0.000000001932 -424.796217443835 -0.000000000617 -424.796217443993 -0.000000000158 -424.796217444027 -0.000000000034 -424.796217444031 -0.000000000004 -424.796217444 19 1.0393 4.202571015335e+02 -2.014704906221e+03 6.550087035582e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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. 1.0393 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -424.679634806518 -424.725033554959 -0.045398748441 -424.780568826459 -0.055535271500 -424.793996935054 -0.013428108595 -424.796108731352 -0.002111796297 -424.796914502185 -0.000805770834 -424.796985941809 -0.000071439623 -424.797005097297 -0.000019155488 -424.797009955189 -0.000004857892 -424.797054775183 -0.000044819994 -424.797055048731 -0.000000273548 -424.797055080673 -0.000000031942 -424.797055095186 -0.000000014513 -424.797055102473 -0.000000007287 -424.797055104917 -0.000000002444 -424.797055105664 -0.000000000747 -424.797055105824 -0.000000000160 -424.797055105853 -0.000000000029 -424.797055105859 -0.000000000006 -424.797055106 19 1.0396 4.202536625266e+02 -2.014293326872e+03 6.548064053129e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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. 1.0396 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -424.673956983991 -424.719870829080 -0.045913845089 -424.778892085681 -0.059021256601 -424.793678506828 -0.014786421147 -424.796392537678 -0.002714030850 -424.797321188927 -0.000928651249 -424.797393192364 -0.000072003437 -424.797414517430 -0.000021325066 -424.797420235991 -0.000005718561 -424.797469237082 -0.000049001092 -424.797469523507 -0.000000286424 -424.797469557614 -0.000000034107 -424.797469572616 -0.000000015002 -424.797469579566 -0.000000006950 -424.797469581765 -0.000000002199 -424.797469582423 -0.000000000658 -424.797469582586 -0.000000000163 -424.797469582614 -0.000000000028 -424.797469582622 -0.000000000008 -424.797469583 19 1.0393 4.202508197778e+02 -2.013528642098e+03 6.544355104637e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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. 1.0393 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -424.677076311584 -424.722096114854 -0.045019803271 -424.780265555136 -0.058169440282 -424.794939726860 -0.014674171724 -424.797677407500 -0.002737680641 -424.798564309295 -0.000886901794 -424.798632886397 -0.000068577103 -424.798653806102 -0.000020919705 -424.798659389275 -0.000005583173 -424.798710010550 -0.000050621275 -424.798710318232 -0.000000307683 -424.798710359245 -0.000000041013 -424.798710377597 -0.000000018351 -424.798710387372 -0.000000009776 -424.798710390686 -0.000000003313 -424.798710391601 -0.000000000915 -424.798710391805 -0.000000000203 -424.798710391844 -0.000000000040 -424.798710391852 -0.000000000007 -424.798710392 19 1.0423 4.202212175792e+02 -2.013040956233e+03 6.542075328547e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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. 1.0423 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -424.672729696086 -424.717924948957 -0.045195252871 -424.779042055274 -0.061117106318 -424.794978368328 -0.015936313054 -424.798387496878 -0.003409128550 -424.799430573276 -0.001043076397 -424.799497361059 -0.000066787783 -424.799519293874 -0.000021932815 -424.799525345831 -0.000006051957 -424.799588501734 -0.000063155903 -424.799588817953 -0.000000316219 -424.799588861590 -0.000000043637 -424.799588881401 -0.000000019811 -424.799588891181 -0.000000009780 -424.799588894536 -0.000000003355 -424.799588895413 -0.000000000877 -424.799588895627 -0.000000000215 -424.799588895670 -0.000000000043 -424.799588895674 -0.000000000005 -424.799588896 19 1.0414 4.202482048301e+02 -2.012642091767e+03 6.539964696722e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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. 1.0414 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -424.673126474074 -424.717626667067 -0.044500192993 -424.779014731854 -0.061388064787 -424.795307520043 -0.016292788189 -424.799025075827 -0.003717555785 -424.800061558966 -0.001036483139 -424.800125188723 -0.000063629757 -424.800147378699 -0.000022189976 -424.800153681378 -0.000006302679 -424.800204997904 -0.000051316526 -424.800205326269 -0.000000328365 -424.800205372207 -0.000000045938 -424.800205393105 -0.000000020898 -424.800205402867 -0.000000009762 -424.800205406460 -0.000000003593 -424.800205407357 -0.000000000897 -424.800205407602 -0.000000000245 -424.800205407651 -0.000000000049 -424.800205407660 -0.000000000009 -424.800205408 19 1.0432 4.202042877958e+02 -2.012150048377e+03 6.537781441771e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0432 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -424.669507254163 -424.713367961344 -0.043860707180 -424.776668512695 -0.063300551351 -424.794843349772 -0.018174837077 -424.799640439064 -0.004797089293 -424.800860492391 -0.001220053327 -424.800922097513 -0.000061605122 -424.800946403506 -0.000024305993 -424.800953706737 -0.000007303230 -424.801017441156 -0.000063734419 -424.801017790846 -0.000000349690 -424.801017843281 -0.000000052434 -424.801017867304 -0.000000024023 -424.801017878308 -0.000000011005 -424.801017882386 -0.000000004078 -424.801017883331 -0.000000000945 -424.801017883604 -0.000000000273 -424.801017883654 -0.000000000050 -424.801017883664 -0.000000000010 -424.801017883656 0.000000000008 -424.801017884 20 1.0432 4.202334332078e+02 -2.011890946258e+03 6.536357771677e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0432 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -424.668342546521 -424.711589534235 -0.043246987714 -424.775588225026 -0.063998690791 -424.794753419736 -0.019165194709 -424.800251110668 -0.005497690932 -424.801577547997 -0.001326437330 -424.801636707851 -0.000059159853 -424.801661595222 -0.000024887372 -424.801669171141 -0.000007575919 -424.801729198872 -0.000060027731 -424.801729555275 -0.000000356403 -424.801729608662 -0.000000053387 -424.801729633558 -0.000000024896 -424.801729643980 -0.000000010422 -424.801729648017 -0.000000004037 -424.801729648896 -0.000000000878 -424.801729649162 -0.000000000267 -424.801729649217 -0.000000000055 -424.801729649228 -0.000000000011 -424.801729649230 -0.000000000002 -424.801729649 20 1.0437 4.202084790337e+02 -2.011392360567e+03 6.534032002821e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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. 1.0437 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -424.666468124583 -424.708508920653 -0.042040796071 -424.772582954090 -0.064074033436 -424.793840031845 -0.021257077756 -424.800737483051 -0.006897451205 -424.802274496572 -0.001537013521 -424.802334705694 -0.000060209122 -424.802362225066 -0.000027519373 -424.802371334990 -0.000009109924 -424.802372592855 -0.000001257865 -424.802436840191 -0.000064247336 -424.802437071955 -0.000000231763 -424.802437090394 -0.000000018440 -424.802437096112 -0.000000005717 -424.802437099848 -0.000000003737 -424.802437101155 -0.000000001306 -424.802437101656 -0.000000000501 -424.802437101739 -0.000000000083 -424.802437101753 -0.000000000015 -424.802437101761 -0.000000000007 -424.802437102 20 1.0444 4.202123504519e+02 -2.011270191405e+03 6.533426967142e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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. 1.0444 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -424.663843667894 -424.704257194562 -0.040413526668 -424.767395741624 -0.063138547062 -424.791554327641 -0.024158586018 -424.800727483672 -0.009173156031 -424.802839114965 -0.002111631292 -424.802912510602 -0.000073395638 -424.802945295802 -0.000032785200 -424.802956710526 -0.000011414724 -424.802958312846 -0.000001602319 -424.803028825080 -0.000070512234 -424.803029054159 -0.000000229079 -424.803029073591 -0.000000019432 -424.803029078961 -0.000000005370 -424.803029082484 -0.000000003524 -424.803029083490 -0.000000001006 -424.803029083871 -0.000000000381 -424.803029083949 -0.000000000078 -424.803029083970 -0.000000000021 -424.803029083971 -0.000000000001 -424.803029084 20 1.0444 4.202073817749e+02 -2.010913897923e+03 6.531709333163e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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. 1.0444 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -424.664293334068 -424.704381699930 -0.040088365861 -424.767327523399 -0.062945823469 -424.791697865463 -0.024370342064 -424.801062342208 -0.009364476745 -424.803165955682 -0.002103613474 -424.803241242028 -0.000075286346 -424.803273014317 -0.000031772288 -424.803284531742 -0.000011517425 -424.803286170625 -0.000001638884 -424.803365211706 -0.000079041081 -424.803365442059 -0.000000230352 -424.803365460445 -0.000000018386 -424.803365465253 -0.000000004808 -424.803365468479 -0.000000003226 -424.803365469391 -0.000000000912 -424.803365469764 -0.000000000372 -424.803365469832 -0.000000000068 -424.803365469843 -0.000000000011 -424.803365469848 -0.000000000005 -424.803365470 20 1.0448 4.202045685762e+02 -2.010771705250e+03 6.531025605378e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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. 1.0448 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 0.000 100.967 -3.603 112.567 0.901 2.619 85.194 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C H H H H H H C C C C H C H H H H H O 13 13 13 13 1 1 1 1 1 1 13 13 13 13 1 13 1 1 1 1 1 17 0.02558 -0.03629 -0.02457 0.21059 0.01212 0.02339 0.02371 0.01114 0.00034 -0.01332 0.07981 -0.12237 -0.11656 0.02802 0.00958 0.02736 0.00902 -0.01249 -0.00441 -0.00935 -0.01509 -0.00531 14.38059 -20.40051 -13.81252 118.37407 27.07808 52.26971 52.99456 24.90234 0.76088 -29.76692 44.85827 -68.78216 -65.51641 15.74758 21.42060 15.38145 20.15636 -27.91468 -9.86028 -20.89271 -33.71600 1.61086 5.13135 -7.27941 -4.92865 42.23881 9.66213 18.65113 18.90978 8.88577 0.27150 -10.62158 16.00655 -24.54318 -23.37788 5.61913 7.64340 5.48848 7.19229 -9.96065 -3.51839 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