Gaussian 16 30-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 24 24 (5D, 7F) def2SVP 120.107 0 1 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;19;5;6;9;10;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.2123,.1591,-.0436;.9644,1.4291,.0872;.5332,-1.0514,-.1337;2.4334,1.046,-.2338;.6199,2.2189,-.6015;.8757,1.8388,1.1097;1.9708,-1.4784,-.1585;2.8491,-.3105,.3518;2.5499,1.0106,-1.3306;3.1057,1.8388,.1313;2.1588,-2.3856,.4387;2.2483,-1.743,-1.1943;2.7702,-.2641,1.4521;3.9103,-.5025,.1211;-1.7554,.5809,.0385;-2.2763,-.3486,1.134;-2.334,-.2244,-1.1235;-1.8256,1.6675,.1013;-3.2132,-.1409,.036;-2.5286,.0634,2.1155;-1.6776,-1.2788,1.1482;-1.7323,-1.1428,-1.2684;-2.6344,.2909,-2.0405;-4.1459,.4227,.091; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9671015.1.houk_pod_xgold.q/Gau-29979.inp" -scrdir="/work/9671015.1.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-cyclohexyne-fo_tight_redo_irc 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 12 12 12 12 1 1 12 12 1 1 1 1 1 1 12 12 12 1 12 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 1 1 1 1 1 1 0 0 0 1 0 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 24 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. -10.28944 -10.28889 -10.28142 -10.27738 -10.23451 -1.02843 -0.91171 -0.81977 -0.80196 -0.79025 -0.70043 -0.69273 -0.66796 -0.65622 -0.61644 -0.55713 -0.54533 -0.51583 -0.51299 -0.50207 -0.49373 -0.47001 -0.46626 -0.45466 -0.44461 -0.43359 -0.41985 -0.40490 -0.39636 -0.34396 -0.29795 -0.25277 0.03152 0.12679 0.13453 0.15225 0.16883 0.17418 0.18655 0.19339 0.19554 0.20165 0.21775 0.22184 0.23102 0.23572 0.24754 0.24974 0.26041 0.27018 0.27840 0.29466 0.32190 0.33596 0.34160 0.35291 0.37044 0.41384 0.47142 0.48574 0.49159 0.50876 0.52418 0.53284 0.54260 0.54694 0.56787 0.59688 0.60731 0.61859 0.62808 0.65579 0.66011 0.67176 0.68185 0.69455 0.71372 0.72399 0.72931 0.73188 0.73966 0.74402 0.74820 0.75542 0.75927 0.76472 0.76698 0.77756 0.77988 0.78924 0.79427 0.79626 0.80387 0.80959 0.81582 0.82417 0.82744 0.85905 0.87554 0.88842 0.89765 0.91718 0.92767 0.94003 1.03417 1.06285 1.09851 1.15215 1.18020 1.19338 1.23992 1.27356 1.30874 1.33870 1.35767 1.36615 1.38986 1.44792 1.50116 1.51049 1.51310 1.54750 1.59196 1.59795 1.65320 1.65722 1.67273 1.74470 1.74864 1.74989 1.75581 1.76252 1.78011 1.80934 1.82426 1.85141 1.85915 1.88554 1.88728 1.89645 1.90747 1.91964 1.92940 1.93948 1.95358 1.96243 1.97217 1.97458 1.98234 1.99668 2.00122 2.01545 2.02725 2.02865 2.05424 2.07532 2.08466 2.09387 2.12240 2.14362 2.18723 2.19492 2.23286 2.26421 2.27623 2.28896 2.30551 2.31680 2.35315 2.36296 2.42332 2.44415 2.46247 2.48348 2.51283 2.52007 2.53268 2.56108 2.59326 2.61865 2.65568 2.67087 2.69851 2.71153 2.73665 2.74172 2.78466 2.82193 2.84405 2.86031 2.90890 2.91819 2.96327 2.97862 3.01367 3.02415 3.03634 3.07960 3.09398 3.10175 3.11303 3.12989 3.16803 3.28770 3.34888 -10.34148 -10.33757 -10.32322 -10.32270 -10.30299 -10.28944 -10.28889 -10.28142 -10.27738 -10.23451 -1.02843 -0.91171 -0.81977 -0.80196 -0.79025 -0.70043 -0.69273 -0.66796 -0.65622 -0.61644 -0.55713 -0.54533 -0.51583 -0.51299 -0.50207 -0.49373 -0.47001 -0.46626 -0.45466 -0.44461 -0.43359 -0.41985 -0.40490 -0.39636 -0.34396 -0.29795 -0.25277 0.03152 0.12679 0.13453 0.15225 0.16883 0.17418 0.18655 0.19339 0.19554 0.20165 0.21775 0.22184 0.23102 0.23572 0.24754 0.24974 0.26041 0.27018 0.27840 0.29466 0.32190 0.33596 0.34160 0.35291 0.37044 0.41384 0.47142 0.48574 0.49159 0.50876 0.52418 0.53284 0.54260 0.54694 0.56787 0.59688 0.60731 0.61859 0.62808 0.65579 0.66011 0.67176 0.68185 0.69455 0.71372 0.72399 0.72931 0.73188 0.73966 0.74402 0.74820 0.75542 0.75927 0.76472 0.76698 0.77756 0.77988 0.78924 0.79427 0.79626 0.80387 0.80959 0.81582 0.82417 0.82744 0.85905 0.87554 0.88842 0.89765 0.91718 0.92767 0.94003 1.03417 1.06285 1.09851 1.15215 1.18020 1.19338 1.23992 1.27356 1.30874 1.33870 1.35767 1.36615 1.38986 1.44792 1.50116 1.51049 1.51310 1.54750 1.59196 1.59795 1.65320 1.65722 1.67273 1.74470 1.74864 1.74989 1.75581 1.76252 1.78011 1.80934 1.82426 1.85141 1.85915 1.88554 1.88728 1.89645 1.90747 1.91964 1.92940 1.93948 1.95358 1.96243 1.97217 1.97458 1.98234 1.99668 2.00122 2.01545 2.02725 2.02865 2.05424 2.07532 2.08466 2.09387 2.12240 2.14362 2.18723 2.19492 2.23286 2.26421 2.27623 2.28896 2.30551 2.31680 2.35315 2.36296 2.42332 2.44415 2.46247 2.48348 2.51283 2.52007 2.53268 2.56108 2.59326 2.61865 2.65568 2.67087 2.69851 2.71153 2.73665 2.74172 2.78466 2.82193 2.84405 2.86031 2.90890 2.91819 2.96327 2.97862 3.01367 3.02415 3.03634 3.07960 3.09398 3.10175 3.11303 3.12989 3.16803 3.28770 3.34888 -1.9303 2.3867 0.2411 3.0790 -54.1678 -63.2329 -60.5083 -3.1235 -0.4121 -0.1521 5.1352 -3.9299 -1.2053 -3.1235 -0.4121 -0.1521 -21.2794 8.8115 0.7408 1.4866 9.6154 -0.4231 -5.3930 2.1460 0.8739 0.8938 -1717.4904 -418.1128 -219.1863 -41.4665 -6.2122 -8.1778 -2.6492 -1.8089 -0.1170 -368.4337 -323.9435 -106.9413 1.7355 1.5785 -4.0951 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;19;5;6;9;10;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.0699,.2282,-.0265;1.04,1.4013,.1047;.5863,-.9835,-.1512;2.4784,1.0276,-.2558;.6915,2.2291,-.5358;.9877,1.7808,1.1421;1.991,-1.4496,-.1526;2.8916,-.3073,.3637;2.5675,.9542,-1.3536;3.1652,1.8275,.0619;2.1111,-2.3451,.4786;2.2916,-1.7464,-1.1723;2.7983,-.2452,1.4612;3.9465,-.5336,.1436;-1.407,.535,.0267;-2.2978,-.156,1.1061;-2.3507,-.0427,-1.0716;-1.5525,1.6253,.0892;-3.3032,-.4245,.0236;-2.6183,.4625,1.9603;-1.8188,-1.0689,1.5176;-1.8936,-.9044,-1.5965;-2.7097,.6578,-1.8409;-4.3754,-.653,.0374; 0.000000 1.528003 0.000000 1.323026 2.441111 0.000000 2.548003 1.529207 2.763209 0.000000 2.156249 1.103114 3.237251 2.171362 0.000000 2.149109 1.105839 3.078182 2.178037 1.761808 0.000000 2.553688 3.016332 1.480002 2.526732 3.920206 3.621888 0.000000 2.898419 2.532688 2.456997 1.528501 3.475958 2.930983 1.543530 0.000000 2.919954 2.158660 3.020849 1.103847 2.411114 3.067227 2.748258 2.155358 0.000000 3.485177 2.167851 3.820728 1.101172 2.576303 2.431190 3.487691 2.173294 1.767380 0.000000 3.323128 3.914416 2.139038 3.471183 4.895625 4.327248 1.102158 2.185224 3.801401 4.323830 0.000000 3.185543 3.620172 2.129002 2.927416 4.332442 4.415650 1.103793 2.188742 2.720704 3.880644 1.765377 0.000000 3.143515 2.764542 2.835135 2.161172 3.814273 2.735866 2.169431 1.103198 3.068435 2.527666 2.418095 3.073398 0.000000 3.954399 3.491849 3.402983 2.179959 4.323063 3.886928 2.179597 1.101164 2.521296 2.488395 2.600484 2.437459 1.771351 0.000000 1.509422 2.597094 2.512177 3.926678 2.755024 2.920745 3.939222 4.393309 4.228199 4.751518 4.569070 4.508040 4.511278 5.460409 0.000000 2.652600 3.816927 3.253244 5.105584 4.161730 3.813941 4.653089 5.244352 5.563566 5.904929 4.962238 5.364980 5.109186 6.329284 1.560790 0.000000 2.650427 3.868607 3.218406 5.013038 3.834457 4.401161 4.655558 5.441640 5.026069 5.933551 5.254663 4.946057 5.741802 6.432120 1.558992 2.181362 0.000000 2.144180 2.602277 3.382020 4.089540 2.406428 2.754173 4.697828 4.853864 4.416598 4.722108 5.416382 5.266565 4.930612 5.907871 1.101667 2.182268 2.183230 0.000000 3.436065 4.712162 3.933393 5.967706 4.828305 4.952381 5.395447 6.205253 6.185692 6.849332 5.762847 5.871957 6.271169 7.251552 2.125145 1.501652 1.500919 2.696433 0.000000 3.350965 4.208102 4.101123 5.586295 4.506217 3.925586 5.419062 5.787971 6.173834 6.238263 5.696077 6.228962 5.485417 6.884013 2.282836 1.102214 3.085364 2.447229 2.237550 0.000000 2.762943 4.033757 2.928609 5.099582 4.625422 4.017175 4.177196 4.909088 5.619260 5.945434 4.260521 4.958829 4.690322 5.950888 2.228207 1.110013 2.835510 3.060990 2.202445 1.783386 0.000000 2.757264 4.100799 2.871358 4.964209 4.198371 4.797017 4.179949 5.205426 4.838795 5.983651 4.734839 4.290040 5.638924 6.105044 2.223319 2.833309 1.107663 3.058866 2.200501 3.878702 3.119316 0.000000 3.346992 4.289364 4.051189 5.437331 3.967407 4.881560 5.421028 6.096337 5.307839 6.285081 6.134873 5.589235 6.485127 7.047116 2.280279 3.084949 1.100587 2.449503 2.236106 3.807304 3.880019 1.779345 0.000000 4.532186 5.792350 4.976221 7.062827 5.857291 5.992118 6.418811 7.282463 7.260886 7.938062 6.718006 6.863457 7.324947 8.323383 3.197228 2.388669 2.387804 3.627847 1.096269 2.833584 2.983301 2.981927 2.832050 0.000000 3.1850349 0.7555750 0.6965096 Grimme-D2 -0.0153413341 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= 220 220 220 220 220 MxSgAt= 24 MxSgA2= 24. 0 forward 120.107 0 1 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;19;5;6;9;10;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.2123,.1591,-.0436;.9644,1.4291,.0872;.5332,-1.0514,-.1337;2.4334,1.046,-.2338;.6199,2.2189,-.6015;.8757,1.8388,1.1097;1.9708,-1.4784,-.1585;2.8491,-.3105,.3518;2.5499,1.0106,-1.3306;3.1057,1.8388,.1313;2.1588,-2.3856,.4387;2.2483,-1.743,-1.1943;2.7702,-.2641,1.4521;3.9103,-.5025,.1211;-1.7554,.5809,.0385;-2.2763,-.3486,1.134;-2.334,-.2244,-1.1235;-1.8256,1.6675,.1013;-3.2132,-.1409,.036;-2.5286,.0634,2.1155;-1.6776,-1.2788,1.1482;-1.7323,-1.1428,-1.2684;-2.6344,.2909,-2.0405;-4.1459,.4227,.091; 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;19;5;6;9;10;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.2123,.1591,-.0436;.9644,1.4291,.0872;.5332,-1.0514,-.1337;2.4334,1.046,-.2338;.6199,2.2189,-.6015;.8757,1.8388,1.1097;1.9708,-1.4784,-.1585;2.8491,-.3106,.3517;2.5499,1.0106,-1.3306;3.1057,1.8388,.1312;2.1588,-2.3856,.4387;2.2483,-1.743,-1.1943;2.7702,-.2641,1.4521;3.9103,-.5025,.1211;-1.7554,.5809,.0385;-2.2763,-.3486,1.134;-2.334,-.2244,-1.1235;-1.8256,1.6675,.1013;-3.2132,-.1409,.036;-2.5286,.0634,2.1155;-1.6776,-1.2788,1.1482;-1.7323,-1.1428,-1.2684;-2.6344,.2909,-2.0405;-4.1459,.4227,.091; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0153281965 1 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;19;5;6;9;10;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.2603,.1701,-.0435;.993,1.4458,.089;.5709,-1.0369,-.1314;2.4637,1.0611,-.2312;.647,2.2325,-.6018;.9013,1.8541,1.1113;2.0056,-1.4688,-.1569;2.8798,-.2965,.3534;2.5805,1.0276,-1.3279;3.1358,1.8531,.136;2.1946,-2.3745,.4419;2.2829,-1.7332,-1.1925;2.8,-.2508,1.4537;3.9414,-.4861,.1234;-1.764,.6027,.0418;-2.2511,-.3346,1.1378;-2.3093,-.2099,-1.1233;-1.8078,1.6901,.104;-3.1903,-.1209,.0387;-2.5038,.0794,2.1185;-1.6553,-1.265,1.1547;-1.7117,-1.1286,-1.2714;-2.6104,.3076,-2.0389;-4.1305,.4293,.0934; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0153118342 2 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;19;5;6;9;10;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.2803,.1665,-.0455;.9948,1.4474,.0886;.5821,-1.0375,-.131;2.4672,1.0612,-.2304;.6474,2.231,-.6044;.8999,1.8545,1.1107;2.014,-1.4744,-.1572;2.8838,-.2976,.353;2.5846,1.0298,-1.327;3.1391,1.8522,.1391;2.204,-2.3787,.4433;2.2912,-1.7389,-1.1927;2.803,-.2527,1.4531;3.946,-.4847,.1238;-1.7988,.6098,.043;-2.2539,-.335,1.1391;-2.3128,-.2097,-1.1246;-1.8166,1.6974,.1045;-3.1971,-.1171,.0393;-2.507,.0799,2.1194;-1.6599,-1.2653,1.1579;-1.7191,-1.1288,-1.2759;-2.6148,.3092,-2.0393;-4.147,.4156,.0938; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0152910927 3 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;19;5;6;9;10;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.2996,.1633,-.0476;.9975,1.4488,.0881;.5941,-1.0383,-.1307;2.4715,1.0613,-.2296;.6487,2.2295,-.6071;.8992,1.8549,1.1099;2.0234,-1.4803,-.1576;2.8886,-.2989,.3526;2.5897,1.0321,-1.3261;3.1432,1.8511,.1426;2.2141,-2.3828,.4449;2.3005,-1.7452,-1.1927;2.8068,-.2549,1.4526;3.9515,-.4831,.1242;-1.832,.6173,.0442;-2.2577,-.3346,1.1397;-2.3176,-.2088,-1.1252;-1.825,1.7045,.1051;-3.2064,-.1146,.04;-2.5114,.08,2.1202;-1.6646,-1.2644,1.16;-1.7268,-1.1279,-1.2793;-2.6209,.3105,-2.0394;-4.168,.3965,.0941; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0152654249 4 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;19;5;6;9;10;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3173,.1603,-.0499;1.0009,1.4501,.0875;.607,-1.0391,-.1307;2.4767,1.0613,-.2286;.6513,2.2281,-.6099;.8994,1.8553,1.109;2.0338,-1.4861,-.1579;2.8947,-.3003,.3522;2.5958,1.0344,-1.3249;3.1481,1.85,.1463;2.2248,-2.3869,.4467;2.311,-1.7517,-1.1927;2.8119,-.2573,1.4521;3.9582,-.4814,.1246;-1.8637,.6249,.0455;-2.2632,-.3338,1.1402;-2.324,-.2076,-1.1254;-1.8344,1.7112,.1059;-3.2175,-.113,.0407;-2.5176,.0801,2.121;-1.6707,-1.263,1.1617;-1.7337,-1.1258,-1.2811;-2.6286,.3114,-2.0396;-4.19,.3763,.0944; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0152334248 5 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;19;5;6;9;10;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3328,.1577,-.0523;1.0053,1.4508,.0866;.6207,-1.0398,-.131;2.4829,1.0611,-.2274;.6554,2.2266,-.6126;.9006,1.8553,1.1079;2.0453,-1.4915,-.1582;2.9022,-.3016,.3518;2.6036,1.0368,-1.3235;3.1537,1.8489,.1505;2.2364,-2.3907,.4488;2.3231,-1.7583,-1.1924;2.8187,-.2599,1.4517;3.9663,-.4796,.1248;-1.8931,.6325,.0467;-2.2707,-.3323,1.1405;-2.3321,-.2058,-1.1251;-1.8464,1.7178,.1068;-3.2305,-.1126,.0414;-2.5262,.0801,2.1218;-1.6776,-1.2604,1.1627;-1.7401,-1.1223,-1.2813;-2.6383,.3117,-2.0397;-4.2139,.3543,.0944; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0151994288 6 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;19;5;6;9;10;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3479,.155,-.055;1.0102,1.4511,.0858;.6343,-1.0405,-.1314;2.4896,1.0609,-.2262;.6601,2.2254,-.6148;.9026,1.8547,1.1069;2.0569,-1.4964,-.1584;2.9102,-.3028,.3516;2.6115,1.0387,-1.3222;3.1595,1.8482,.1542;2.2475,-2.394,.4507;2.3348,-1.7638,-1.1922;2.8262,-.262,1.4515;3.9748,-.4782,.1248;-1.9226,.6399,.0479;-2.2789,-.3308,1.1409;-2.3408,-.2042,-1.1247;-1.8598,1.7243,.1075;-3.2435,-.1125,.042;-2.5354,.0798,2.1227;-1.6833,-1.2569,1.1628;-1.7466,-1.1185,-1.2809;-2.6485,.3119,-2.0398;-4.2342,.3367,.0945; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0151563345 7 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;19;5;6;9;10;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3598,.153,-.0577;1.0164,1.4508,.0847;.6483,-1.0413,-.1319;2.4974,1.0606,-.2248;.6667,2.2237,-.6175;.9057,1.854,1.1054;2.0695,-1.5009,-.1584;2.9196,-.304,.3514;2.622,1.0412,-1.3205;3.1666,1.847,.159;2.2608,-2.3969,.453;2.3491,-1.7701,-1.1913;2.8359,-.2646,1.4513;3.9848,-.4764,.1246;-1.9468,.6476,.049;-2.289,-.3282,1.1406;-2.3517,-.2014,-1.1236;-1.8782,1.7307,.1083;-3.259,-.1147,.0427;-2.5479,.0791,2.1235;-1.6893,-1.2514,1.1618;-1.7545,-1.1134,-1.2801;-2.6625,.3119,-2.0395;-4.262,.31,.0946; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0151197039 8 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;19;5;6;9;10;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3736,.1497,-.0605;1.0217,1.4503,.0838;.6621,-1.0415,-.1325;2.5047,1.0602,-.2236;.6725,2.2228,-.6187;.9089,1.8522,1.1047;2.0813,-1.5045,-.1584;2.9286,-.3048,.3515;2.6301,1.0423,-1.3191;3.1721,1.8471,.162;2.2709,-2.3993,.4547;2.36,-1.7735,-1.1912;2.8447,-.2661,1.4513;3.9937,-.4755,.1241;-1.9772,.6531,.0502;-2.2981,-.3272,1.1417;-2.3616,-.2001,-1.1241;-1.8925,1.7368,.1091;-3.2708,-.1138,.0434;-2.5579,.0801,2.1243;-1.6967,-1.2484,1.1636;-1.7632,-1.1102,-1.2817;-2.6736,.3132,-2.0394;-4.2723,.3045,.0951; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0150624686 9 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;19;5;6;9;10;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3789,.1493,-.063;1.0294,1.4492,.0823;.6747,-1.0432,-.1333;2.5133,1.0601,-.2218;.6822,2.2211,-.6219;.9143,1.8508,1.1028;2.094,-1.508,-.1581;2.939,-.3058,.3512;2.645,1.0456,-1.3168;3.1812,1.8449,.1686;2.2881,-2.401,.4575;2.3792,-1.7807,-1.1889;2.8592,-.2691,1.4514;4.0054,-.4728,.1228;-1.9885,.6607,.0508;-2.3106,-.3227,1.1405;-2.3751,-.1956,-1.1218;-1.9229,1.7422,.11;-3.2886,-.1199,.0439;-2.5769,.0788,2.1243;-1.704,-1.2409,1.162;-1.7724,-1.1031,-1.2802;-2.6952,.3127,-2.0379;-4.311,.2662,.0955; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0150276531 10 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;19;5;6;9;10;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3922,.1454,-.0657;1.0346,1.4482,.0813;.6873,-1.042,-.1341;2.5209,1.0594,-.2205;.6879,2.22,-.6229;.9173,1.8493,1.1017;2.1041,-1.5105,-.1577;2.9478,-.3065,.3513;2.6527,1.0469,-1.3153;3.1855,1.8453,.1721;2.2939,-2.4021,.4599;2.3864,-1.783,-1.1886;2.8673,-.2702,1.4514;4.0129,-.4736,.1209;-2.0204,.6646,.0518;-2.3188,-.3222,1.1423;-2.3844,-.1947,-1.1231;-1.9338,1.7487,.1106;-3.2974,-.1187,.0447;-2.5852,.0808,2.125;-1.7093,-1.2376,1.1652;-1.7791,-1.0991,-1.2835;-2.7053,.315,-2.0376;-4.3129,.2659,.0961; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0149705577 11 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;19;5;6;9;10;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3995,.1443,-.069;1.0425,1.4468,.0801;.7013,-1.0438,-.135;2.53,1.0594,-.2188;.6968,2.2189,-.6242;.9222,1.8466,1.1006;2.1177,-1.5135,-.1573;2.9593,-.3071,.3515;2.6641,1.0486,-1.3134;3.1933,1.8455,.176;2.3075,-2.4042,.4621;2.4014,-1.7873,-1.1877;2.88,-.2719,1.4517;4.0251,-.472,.1204;-2.0374,.6708,.0524;-2.3318,-.3189,1.1418;-2.3988,-.1912,-1.1217;-1.9604,1.7533,.1114;-3.3155,-.1236,.0454;-2.5994,.0815,2.1256;-1.7175,-1.2313,1.165;-1.7896,-1.0929,-1.2836;-2.7222,.3163,-2.0369;-4.3341,.2541,.0973; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0149213619 12 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;19;5;6;9;10;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.4109,.1409,-.072;1.0494,1.4453,.0794;.7153,-1.0432,-.1361;2.5383,1.0587,-.2179;.7034,2.2177,-.6244;.9268,1.8436,1.1001;2.1298,-1.5162,-.1572;2.969,-.3076,.3521;2.6726,1.0488,-1.3124;3.2,1.8454,.1778;2.3184,-2.4058,.4635;2.4139,-1.7901,-1.1871;2.8882,-.2728,1.4522;4.0345,-.471,.1213;-2.0651,.6754,.0533;-2.3423,-.3173,1.1425;-2.4107,-.1894,-1.1217;-1.9761,1.7592,.1121;-3.3268,-.1221,.0463;-2.6102,.0812,2.1269;-1.724,-1.2269,1.1636;-1.7971,-1.0884,-1.2819;-2.735,.3164,-2.0373;-4.3589,.2332,.098; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0148616632 13 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;19;5;6;9;10;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.4172,.1397,-.0752;1.0576,1.4436,.0783;.7288,-1.0444,-.1374;2.5477,1.0583,-.2166;.7133,2.217,-.6252;.9334,1.8405,1.0993;2.1432,-1.5184,-.1568;2.9803,-.3079,.3526;2.6853,1.05,-1.3108;3.2085,1.845,.1817;2.3325,-2.4068,.466;2.4305,-1.7941,-1.1856;2.9005,-.2741,1.4528;4.0465,-.4692,.1217;-2.0805,.6812,.0539;-2.3553,-.3139,1.1419;-2.4251,-.186,-1.1201;-2.0017,1.7634,.1128;-3.3468,-.1288,.0471;-2.6255,.0817,2.127;-1.7334,-1.2208,1.1629;-1.8083,-1.0821,-1.2814;-2.7535,.3174,-2.036;-4.3655,.2344,.0993; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0148037752 14 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;19;5;6;9;10;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.4265,.1363,-.0784;1.0646,1.4415,.0772;.7417,-1.0446,-.1389;2.5561,1.0579,-.2153;.7219,2.216,-.6255;.9393,1.8367,1.0986;2.1549,-1.5204,-.1562;2.9903,-.308,.3531;2.6971,1.0515,-1.3091;3.2148,1.8448,.1857;2.3442,-2.4069,.4686;2.4447,-1.7968,-1.1838;2.9131,-.2748,1.4534;4.0562,-.4679,.1202;-2.1065,.6845,.0546;-2.3665,-.3128,1.1434;-2.4381,-.1845,-1.1211;-2.0246,1.768,.1135;-3.3539,-.1252,.0481;-2.6408,.0821,2.1275;-1.7403,-1.2166,1.164;-1.8175,-1.0776,-1.2833;-2.7723,.3183,-2.035;-4.3955,.2096,.1008; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0147496535 15 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;19;5;6;9;10;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.4354,.1347,-.0814;1.0725,1.44,.0765;.7552,-1.0448,-.1401;2.5649,1.0574,-.2141;.729,2.2146,-.6258;.9436,1.8339,1.098;2.1671,-1.523,-.1557;3.0005,-.3085,.3537;2.7053,1.0519,-1.3079;3.222,1.8451,.1876;2.3542,-2.4089,.4706;2.4564,-1.8002,-1.1832;2.922,-.2758,1.4539;4.0663,-.4677,.1205;-2.1232,.6911,.0551;-2.3775,-.3088,1.1425;-2.4509,-.1804,-1.1193;-2.0428,1.7751,.1141;-3.3749,-.1335,.0489;-2.6508,.0834,2.1281;-1.7472,-1.21,1.1643;-1.827,-1.0711,-1.284;-2.7852,.3199,-2.0345;-4.4057,.2028,.1017; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0146807904 16 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;19;5;6;9;10;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.4432,.1319,-.0849;1.0799,1.4379,.0755;.7682,-1.0467,-.1418;2.5739,1.0572,-.2129;.7384,2.2137,-.6263;.95,1.8304,1.0973;2.1803,-1.5244,-.1552;3.0117,-.3084,.3546;2.717,1.0525,-1.3064;3.2299,1.8453,.1904;2.368,-2.4092,.4727;2.4729,-1.8032,-1.1815;2.9332,-.2764,1.4548;4.0784,-.4652,.1224;-2.1475,.6942,.0559;-2.3904,-.3079,1.1439;-2.4659,-.179,-1.1201;-2.0707,1.777,.1149;-3.3835,-.1303,.05;-2.6658,.0834,2.1293;-1.7549,-1.2049,1.1627;-1.8372,-1.0658,-1.2834;-2.8044,.3209,-2.0341;-4.4245,.191,.1036; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0146239306 17 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;19;5;6;9;10;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.4522,.1292,-.0879;1.0881,1.4357,.0747;.7827,-1.0461,-.1437;2.5827,1.0564,-.2121;.7457,2.2121,-.626;.9553,1.8264,1.0968;2.193,-1.5266,-.1549;3.0217,-.3086,.3559;2.7259,1.0522,-1.3055;3.2364,1.8458,.1919;2.3784,-2.4106,.4743;2.4857,-1.8047,-1.181;2.9412,-.2765,1.4559;4.088,-.4647,.124;-2.165,.6999,.0564;-2.4018,-.3039,1.1429;-2.4792,-.175,-1.1181;-2.0868,1.7845,.1156;-3.4035,-.1366,.051;-2.677,.0845,2.1296;-1.7636,-1.1994,1.1631;-1.8474,-1.0599,-1.2836;-2.8187,.3221,-2.0334;-4.4432,.179,.105; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0145532044 18 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;19;5;6;9;10;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.4598,.1266,-.0918;1.0958,1.4333,.0738;.7965,-1.0483,-.1456;2.5918,1.0562,-.2108;.7546,2.211,-.6261;.9613,1.8224,1.0962;2.2069,-1.5279,-.1545;3.0331,-.3082,.3571;2.737,1.0526,-1.3041;3.2441,1.8464,.1943;2.3923,-2.4112,.476;2.5023,-1.8072,-1.1797;2.952,-.277,1.4571;4.1002,-.4622,.126;-2.1879,.7032,.0572;-2.4154,-.3027,1.1443;-2.4946,-.1734,-1.1187;-2.1111,1.7863,.1163;-3.4149,-.1346,.0522;-2.6914,.0855,2.1307;-1.7734,-1.1951,1.1628;-1.8589,-1.055,-1.2834;-2.8366,.3236,-2.0329;-4.4575,.1738,.1067; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0144882680 19 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;19;5;6;9;10;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.4691,.1233,-.0951;1.104,1.4309,.0728;.8112,-1.0481,-.148;2.6008,1.0558,-.2098;.7624,2.2092,-.6261;.9668,1.8181,1.0956;2.2201,-1.5301,-.1542;3.0434,-.308,.3584;2.7471,1.0527,-1.3029;3.2511,1.8469,.1965;2.4041,-2.4121,.478;2.5174,-1.8093,-1.1786;2.9609,-.277,1.4583;4.1105,-.4607,.128;-2.2063,.708,.0577;-2.4279,-.2991,1.1437;-2.5089,-.17,-1.1169;-2.1299,1.792,.1169;-3.4332,-.1384,.0533;-2.7043,.0863,2.1313;-1.7831,-1.1899,1.1624;-1.8702,-1.0498,-1.2828;-2.8526,.3244,-2.0321;-4.478,.1626,.1083; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0144158940 20 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;19;5;6;9;10;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.4765,.1204,-.0992;1.1117,1.4281,.0717;.8254,-1.0503,-.1502;2.61,1.0556,-.2084;.7713,2.2077,-.6264;.9724,1.8136,1.0948;2.2344,-1.5312,-.1538;3.055,-.3075,.3598;2.7585,1.0534,-1.3012;3.2582,1.8477,.1994;2.4181,-2.4125,.4797;2.5342,-1.8113,-1.1773;2.9716,-.2772,1.4596;4.1226,-.4582,.1301;-2.2274,.7114,.0585;-2.4417,-.2974,1.1448;-2.5246,-.1679,-1.117;-2.1519,1.7951,.1177;-3.4467,-.1376,.0546;-2.7186,.0875,2.1323;-1.7932,-1.1853,1.1621;-1.8829,-1.0451,-1.2829;-2.8705,.3262,-2.0314;-4.4923,.1583,.1102; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0143453452 21 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;19;5;6;9;10;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.4858,.1167,-.1027;1.1197,1.4254,.0706;.8402,-1.0506,-.153;2.6189,1.0553,-.2073;.779,2.2056,-.6265;.9778,1.8091,1.0941;2.2481,-1.5331,-.1535;3.0655,-.3071,.3614;2.7689,1.0536,-1.2998;3.2651,1.8484,.2016;2.4307,-2.4132,.4818;2.5506,-1.8134,-1.1761;2.9807,-.2771,1.4611;4.1334,-.4561,.1326;-2.2464,.7157,.0591;-2.4547,-.2942,1.1447;-2.5395,-.1649,-1.1156;-2.1733,1.7996,.1184;-3.4636,-.1397,.0558;-2.7319,.0888,2.133;-1.8038,-1.1804,1.162;-1.8952,-1.0403,-1.2824;-2.8874,.3272,-2.0305;-4.5119,.1489,.112; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0142717904 22 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;19;5;6;9;10;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.4931,.1132,-.1071;1.1273,1.4222,.0693;.8545,-1.0532,-.1555;2.628,1.0553,-.2056;.7875,2.2036,-.6271;.9827,1.8042,1.093;2.2626,-1.5341,-.153;3.077,-.3063,.363;2.7807,1.0547,-1.2979;3.2717,1.8495,.2052;2.4451,-2.4134,.4835;2.568,-1.8149,-1.1747;2.9912,-.2772,1.4626;4.1455,-.4532,.1351;-2.2663,.7195,.0598;-2.4685,-.2918,1.1457;-2.5554,-.1622,-1.1154;-2.1948,1.8038,.1191;-3.4779,-.1397,.0572;-2.7467,.0903,2.134;-1.8139,-1.1753,1.1621;-1.9076,-1.0349,-1.2826;-2.906,.3291,-2.0296;-4.5267,.1441,.1141; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0141989741 23 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;19;5;6;9;10;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.5035,.1091,-.1109;1.1348,1.4194,.0681;.8691,-1.0543,-.1587;2.6365,1.055,-.2044;.7946,2.2011,-.6275;.9874,1.7995,1.0921;2.2765,-1.5361,-.1528;3.0871,-.3058,.3649;2.7906,1.0549,-1.2964;3.2781,1.8503,.2075;2.458,-2.4142,.4853;2.5848,-1.8168,-1.1734;2.9993,-.2769,1.4643;4.1561,-.4507,.1385;-2.2868,.7245,.0607;-2.4811,-.2885,1.1459;-2.5697,-.1593,-1.1142;-2.2186,1.8083,.12;-3.4938,-.1414,.0584;-2.7599,.0917,2.1348;-1.8239,-1.1699,1.162;-1.9187,-1.0296,-1.2815;-2.9223,.3298,-2.0288;-4.5454,.1349,.1157; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0141260175 24 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;19;5;6;9;10;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.5093,.1049,-.1159;1.1419,1.4153,.0662;.8831,-1.0578,-.1616;2.6455,1.0551,-.2023;.8031,2.1981,-.6289;.9914,1.7938,1.0904;2.2914,-1.5364,-.1522;3.0989,-.3047,.3668;2.8036,1.0566,-1.2939;3.2838,1.852,.2124;2.4732,-2.4139,.4868;2.6032,-1.8175,-1.1718;3.0105,-.2768,1.4662;4.1685,-.4472,.1413;-2.3045,.7283,.0612;-2.4951,-.2852,1.147;-2.5862,-.1557,-1.1138;-2.2411,1.8133,.1207;-3.508,-.1425,.06;-2.7758,.0935,2.1359;-1.8323,-1.163,1.1622;-1.9307,-1.0224,-1.2824;-2.943,.3325,-2.0274;-4.5601,.1288,.1183; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0140535630 25 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;19;5;6;9;10;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.5211,.1,-.1197;1.1483,1.4126,.065;.898,-1.0588,-.1651;2.6528,1.0548,-.2011;.8084,2.1951,-.6297;.9945,1.7893,1.0893;2.3052,-1.5391,-.1522;3.1077,-.3042,.369;2.8119,1.0565,-1.2923;3.2889,1.8525,.2143;2.4861,-2.4154,.4885;2.62,-1.8195,-1.1708;3.0162,-.2765,1.4681;4.1781,-.4442,.1459;-2.3272,.7341,.0624;-2.5059,-.2818,1.1472;-2.599,-.1529,-1.1126;-2.2665,1.8181,.1218;-3.5229,-.1436,.0612;-2.7867,.0955,2.1366;-1.8415,-1.1574,1.1626;-1.9412,-1.0173,-1.2817;-2.9572,.3335,-2.0265;-4.5776,.1198,.12; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0153549029 1 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;19;5;6;9;10;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.219,.1782,-.0397;.9904,1.4426,.0895;.5502,-1.0358,-.1319;2.4577,1.0609,-.2324;.6474,2.2354,-.5972;.9047,1.8535,1.1122;1.9906,-1.458,-.1561;2.8731,-.2945,.3542;2.5739,1.0238,-1.3292;3.1303,1.8546,.1306;2.1776,-2.3666,.4397;2.2684,-1.7228,-1.192;2.7951,-.2473,1.4546;3.9338,-.4888,.1229;-1.6922,.5891,.0392;-2.2469,-.3325,1.1341;-2.3041,-.2087,-1.1196;-1.7888,1.6751,.1026;-3.1813,-.1308,.0375;-2.4986,.0775,2.1166;-1.6452,-1.2625,1.1458;-1.6983,-1.127,-1.2614;-2.6038,.3043,-2.038;-4.1067,.4462,.0927; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0153670951 2 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;19;5;6;9;10;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.198,.1825,-.0379;.9893,1.441,.0898;.5406,-1.0352,-.1321;2.455,1.0608,-.2329;.648,2.2368,-.5949;.9066,1.8531,1.1126;1.9837,-1.453,-.1558;2.8702,-.2936,.3545;2.5711,1.022,-1.3299;3.1279,1.8552,.1281;2.1696,-2.3628,.4387;2.2617,-1.718,-1.1918;2.7929,-.2457,1.4551;3.9303,-.4901,.1227;-1.656,.5825,.0379;-2.2451,-.331,1.1319;-2.3019,-.2077,-1.1172;-1.7772,1.6674,.1018;-3.1784,-.1362,.0369;-2.4962,.0762,2.1156;-1.6397,-1.2605,1.1404;-1.6916,-1.1257,-1.2557;-2.6008,.3024,-2.0375;-4.0988,.4498,.0923; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0153787918 3 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;19;5;6;9;10;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.1768,.1871,-.0362;.9885,1.4393,.09;.5316,-1.0345,-.1323;2.4526,1.0606,-.2335;.6486,2.238,-.5926;.9085,1.8524,1.113;1.9771,-1.4483,-.1555;2.8673,-.2928,.3549;2.5684,1.0202,-1.3305;3.1256,1.8558,.1257;2.1615,-2.3592,.438;2.2552,-1.7136,-1.1916;2.7908,-.2442,1.4555;3.927,-.4916,.1225;-1.6198,.5761,.0366;-2.2433,-.3289,1.1291;-2.2996,-.2061,-1.1143;-1.762,1.6593,.101;-3.1771,-.1421,.0363;-2.4936,.0747,2.1145;-1.634,-1.2582,1.1344;-1.6838,-1.1239,-1.2489;-2.5974,.3002,-2.037;-4.0961,.447,.0916; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0153910546 4 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;19;5;6;9;10;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.156,.1918,-.0345;.9877,1.4376,.0902;.5229,-1.0335,-.1325;2.4501,1.0604,-.2341;.6492,2.2391,-.5903;.9104,1.8514,1.1135;1.9704,-1.4439,-.1552;2.8644,-.292,.3553;2.5659,1.0184,-1.3311;3.1234,1.8562,.1234;2.1534,-2.3558,.4374;2.2488,-1.7095,-1.1914;2.7887,-.2429,1.4559;3.9235,-.4934,.1222;-1.5836,.5697,.0354;-2.2412,-.3261,1.1259;-2.2969,-.2041,-1.1108;-1.7453,1.6513,.1003;-3.1768,-.1485,.0357;-2.4906,.0732,2.1133;-1.6289,-1.256,1.1286;-1.6759,-1.122,-1.2418;-2.5935,.2978,-2.0364;-4.0977,.4386,.0905; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0154071913 5 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;19;5;6;9;10;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.1346,.1979,-.0329;.9891,1.4352,.0901;.5211,-1.0299,-.1322;2.4487,1.0605,-.2346;.6486,2.2381,-.5878;.9116,1.8482,1.1138;1.9659,-1.4423,-.1555;2.8618,-.2914,.3556;2.564,1.0167,-1.3317;3.1231,1.8559,.121;2.1458,-2.3536,.4382;2.2443,-1.7069,-1.1916;2.7862,-.2421,1.4562;3.9194,-.497,.1214;-1.5493,.5623,.0342;-2.2391,-.3212,1.1219;-2.2943,-.1998,-1.1064;-1.7246,1.6423,.0992;-3.1851,-.1578,.0352;-2.4839,.0743,2.1124;-1.6333,-1.2567,1.1277;-1.6799,-1.1231,-1.2403;-2.5859,.2979,-2.0361;-4.1082,.425,.0894; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0154289104 6 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;19;5;6;9;10;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.1154,.2056,-.0314;.9925,1.4323,.0898;.5273,-1.0255,-.1315;2.4485,1.0611,-.2349;.6452,2.2327,-.5863;.91,1.8423,1.1136;1.9643,-1.4438,-.1564;2.8599,-.2907,.3561;2.5637,1.016,-1.3319;3.1254,1.8545,.1191;2.1414,-2.3523,.4407;2.2442,-1.7067,-1.1919;2.7843,-.2424,1.4562;3.9149,-.5022,.12;-1.5211,.5557,.033;-2.2365,-.3149,1.1181;-2.2913,-.194,-1.102;-1.7085,1.6348,.0982;-3.2026,-.1689,.035;-2.473,.0786,2.1122;-1.6552,-1.262,1.1378;-1.7041,-1.1279,-1.2499;-2.5744,.3017,-2.0363;-4.1227,.4123,.0887; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0154500081 7 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;19;5;6;9;10;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.0978,.2131,-.03;.9955,1.4294,.0894;.5337,-1.0206,-.1309;2.4486,1.0613,-.2353;.6433,2.2282,-.5857;.909,1.838,1.1134;1.9635,-1.445,-.1573;2.8585,-.2905,.3564;2.5644,1.0159,-1.3321;3.1275,1.8531,.1184;2.1391,-2.352,.4433;2.2462,-1.7083,-1.192;2.783,-.2432,1.4563;3.9125,-.5056,.1194;-1.4932,.5487,.0317;-2.2346,-.3081,1.1138;-2.289,-.1878,-1.0972;-1.6978,1.6273,.0974;-3.2214,-.1815,.0349;-2.4628,.0859,2.111;-1.6785,-1.2678,1.1487;-1.7296,-1.1333,-1.2604;-2.5639,.3088,-2.0349;-4.136,.4071,.0886; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0154738788 8 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;19;5;6;9;10;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.0825,.2197,-.0287;.9978,1.4266,.0891;.5393,-1.0145,-.1302;2.4488,1.0612,-.2358;.643,2.2248,-.5852;.9095,1.8346,1.1132;1.9632,-1.4458,-.1582;2.8574,-.2905,.3567;2.5655,1.0159,-1.3324;3.1288,1.8518,.1182;2.1361,-2.3513,.4458;2.2483,-1.7106,-1.192;2.7816,-.2441,1.4564;3.911,-.5079,.1197;-1.466,.5407,.0305;-2.2332,-.3007,1.1087;-2.2873,-.181,-1.0914;-1.6832,1.6173,.0962;-3.2406,-.1954,.0346;-2.4521,.0967,2.1078;-1.7032,-1.273,1.1598;-1.7565,-1.1383,-1.2712;-2.553,.3194,-2.0311;-4.1485,.4051,.0888; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0155016224 9 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;19;5;6;9;10;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.0711,.2249,-.0274;.9995,1.4239,.0889;.5445,-1.007,-.1297;2.4491,1.0604,-.2365;.6442,2.2226,-.5843;.9115,1.8316,1.1131;1.9632,-1.4458,-.159;2.8566,-.2908,.3569;2.5669,1.0154,-1.333;3.1292,1.8506,.1183;2.1313,-2.35,.4486;2.2499,-1.7132,-1.1917;2.7795,-.2449,1.4565;3.91,-.5096,.121;-1.4406,.5312,.0293;-2.2327,-.2924,1.1027;-2.2863,-.1734,-1.0846;-1.6636,1.6062,.0949;-3.2605,-.2108,.0343;-2.4403,.1127,2.1021;-1.7296,-1.277,1.1714;-1.7854,-1.1422,-1.2825;-2.5407,.335,-2.0242;-4.1612,.4028,.0891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0155317341 10 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;19;5;6;9;10;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.0662,.2287,-.0263;1.0011,1.4217,.0889;.5502,-.9985,-.1294;2.4496,1.059,-.2375;.6465,2.2217,-.583;.9152,1.8288,1.1134;1.9635,-1.445,-.1597;2.8564,-.2914,.3572;2.5684,1.0143,-1.3338;3.129,1.8493,.1181;2.1246,-2.348,.4518;2.2511,-1.7162,-1.1911;2.7766,-.2455,1.4566;3.91,-.5111,.1235;-1.4197,.52,.0281;-2.2333,-.2829,1.0958;-2.2866,-.1648,-1.0768;-1.6393,1.5949,.0933;-3.2813,-.2277,.034;-2.428,.1359,2.093;-1.7574,-1.2788,1.1852;-1.8156,-1.1434,-1.2955;-2.528,.3573,-2.0131;-4.1767,.3958,.0893; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0155544480 11 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;19;5;6;9;10;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.0689,.231,-.0254;1.0037,1.4205,.0891;.5581,-.9905,-.13;2.4507,1.0568,-.2389;.6498,2.2225,-.5806;.9212,1.8264,1.1144;1.9648,-1.4439,-.1602;2.8571,-.2924,.3578;2.5696,1.0113,-1.3353;3.1296,1.8475,.1164;2.1171,-2.3457,.4551;2.2522,-1.7193,-1.1904;2.7728,-.2456,1.4568;3.9113,-.5125,.1279;-1.4056,.5079,.0272;-2.2369,-.2722,1.0892;-2.2899,-.155,-1.0691;-1.6175,1.5846,.092;-3.302,-.2457,.0335;-2.4207,.1662,2.0806;-1.7829,-1.2752,1.2029;-1.8426,-1.1384,-1.3115;-2.5198,.3862,-1.9979;-4.1991,.3764,.0889; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0155540968 12 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;19;5;6;9;10;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.0733,.2321,-.0244;1.0089,1.4209,.0901;.5682,-.9852,-.1324;2.4537,1.0539,-.2412;.6556,2.2255,-.577;.9309,1.8255,1.1163;1.9694,-1.4435,-.1605;2.8599,-.2936,.3592;2.5703,1.005,-1.3377;3.1339,1.845,.1106;2.1136,-2.3445,.4578;2.2574,-1.7225,-1.1895;2.7694,-.2451,1.4577;3.9155,-.513,.1352;-1.3978,.4984,.0267;-2.2457,-.2612,1.0861;-2.2983,-.1447,-1.0643;-1.6042,1.5775,.0914;-3.3186,-.2634,.033;-2.4292,.1997,2.0673;-1.7998,-1.2636,1.2277;-1.8608,-1.1246,-1.334;-2.5273,.4178,-1.9807;-4.2323,.3344,.0874; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0155402254 13 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;19;5;6;9;10;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.0811,.2292,-.0244;1.0129,1.4214,.0914;.5768,-.9837,-.1359;2.458,1.0521,-.2433;.6583,2.2253,-.575;.9375,1.8225,1.1189;1.9772,-1.4434,-.1605;2.8649,-.2935,.3608;2.5722,1,-1.3399;3.1407,1.8431,.1043;2.117,-2.343,.4614;2.2701,-1.7266,-1.1872;2.7694,-.2439,1.4588;3.9213,-.5132,.1412;-1.4037,.4935,.027;-2.2554,-.253,1.0875;-2.3079,-.1362,-1.0642;-1.5847,1.5746,.0907;-3.3252,-.2725,.0327;-2.4387,.2358,2.0566;-1.831,-1.2624,1.2656;-1.896,-1.1205,-1.3708;-2.5359,.4533,-1.9653;-4.2753,.2729,.0853; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0155124481 14 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;19;5;6;9;10;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.069,.2325,-.0236;1.0177,1.4198,.092;.5809,-.9844,-.1383;2.4605,1.0499,-.2447;.667,2.2304,-.5706;.9485,1.8243,1.1197;1.9811,-1.4449,-.1606;2.8679,-.2945,.3621;2.5714,.9916,-1.3417;3.1443,1.8425,.0967;2.1217,-2.3444,.4604;2.2765,-1.7269,-1.1864;2.77,-.2421,1.4599;3.9276,-.5092,.1491;-1.385,.4909,.0265;-2.2628,-.245,1.089;-2.3152,-.1283,-1.0644;-1.6083,1.5735,.0919;-3.3326,-.285,.0321;-2.4721,.2515,2.0481;-1.8094,-1.2323,1.2772;-1.8713,-1.0869,-1.3789;-2.5686,.4678,-1.9533;-4.3059,.2124,.0828; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0154929313 15 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;19;5;6;9;10;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.0864,.2291,-.0245;1.0199,1.4194,.0929;.5838,-.9835,-.1397;2.4633,1.0474,-.2464;.6704,2.2291,-.5686;.9539,1.8193,1.1214;1.9851,-1.4459,-.1605;2.8709,-.2949,.3636;2.5712,.9843,-1.3433;3.1481,1.8411,.0901;2.1249,-2.3464,.46;2.2821,-1.7271,-1.1863;2.7702,-.2419,1.461;3.9301,-.5109,.1526;-1.4092,.495,.0274;-2.2654,-.239,1.09;-2.3174,-.1218,-1.0644;-1.5965,1.5737,.0921;-3.3327,-.2913,.0318;-2.4865,.2683,2.042;-1.813,-1.2264,1.3034;-1.8753,-1.0782,-1.4043;-2.5822,.484,-1.9447;-4.3421,.1408,.0796; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0154842883 16 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;19;5;6;9;10;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.0726,.2297,-.024;1.023,1.4182,.0934;.5869,-.9845,-.1418;2.4659,1.0463,-.2477;.6699,2.2271,-.5686;.9548,1.8156,1.1233;1.9896,-1.4446,-.1601;2.8748,-.295,.3648;2.5732,.9818,-1.3445;3.1524,1.8397,.0866;2.13,-2.3457,.4605;2.2909,-1.7282,-1.1847;2.7729,-.242,1.4621;3.9343,-.5123,.154;-1.3918,.4943,.0272;-2.2744,-.2328,1.0927;-2.3265,-.1153,-1.0659;-1.5803,1.5801,.0921;-3.3316,-.2999,.0312;-2.4877,.2954,2.0373;-1.8421,-1.2266,1.3339;-1.9086,-1.0769,-1.4344;-2.5831,.5116,-1.9366;-4.3674,.0653,.0765; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0154639167 17 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;19;5;6;9;10;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.0844,.2272,-.0248;1.0267,1.4152,.0945;.5909,-.9849,-.1444;2.4697,1.0439,-.2494;.673,2.2265,-.5642;.9602,1.8114,1.1247;1.994,-1.4451,-.1595;2.8793,-.2953,.3663;2.5729,.9775,-1.3464;3.1537,1.8405,.0816;2.1282,-2.3452,.4624;2.2935,-1.7258,-1.1843;2.7766,-.2392,1.4634;3.9377,-.5137,.1548;-1.4038,.495,.0276;-2.2797,-.2208,1.0952;-2.3318,-.1032,-1.0666;-1.5837,1.5788,.0922;-3.339,-.3154,.0305;-2.4984,.3152,2.0325;-1.8416,-1.2041,1.3442;-1.9069,-1.0521,-1.4397;-2.5923,.5295,-1.9298;-4.3912,-.0149,.0721; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0154427932 18 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;19;5;6;9;10;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.0741,.2254,-.025;1.0289,1.4109,.0952;.5939,-.9858,-.1471;2.472,1.0409,-.2508;.6791,2.2264,-.5606;.9674,1.8066,1.1263;1.9991,-1.4444,-.1586;2.8852,-.2956,.3674;2.5744,.9716,-1.3477;3.1542,1.8404,.0776;2.132,-2.3452,.4635;2.3014,-1.7284,-1.1824;2.7816,-.2384,1.4643;3.9448,-.5118,.1581;-1.4004,.4985,.0276;-2.2881,-.2125,1.0976;-2.3398,-.0943,-1.0675;-1.5713,1.5831,.0922;-3.3323,-.3243,.0299;-2.5291,.3362,2.0226;-1.8376,-1.1887,1.375;-1.9042,-1.0344,-1.4702;-2.6228,.5494,-1.9159;-4.4102,-.1099,.0675; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0154401513 19 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;19;5;6;9;10;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.0795,.2212,-.0265;1.0307,1.4068,.0974;.5937,-.9886,-.1498;2.4743,1.0391,-.2523;.6775,2.2232,-.555;.9691,1.7962,1.1305;2.0018,-1.443,-.1571;2.8893,-.2955,.3681;2.5726,.9669,-1.3495;3.1561,1.8409,.0713;2.1318,-2.3431,.4658;2.305,-1.7276,-1.1801;2.787,-.2368,1.465;3.9475,-.5146,.1561;-1.4033,.5033,.028;-2.2925,-.1992,1.1;-2.3447,-.0819,-1.0683;-1.5717,1.5901,.0927;-3.3347,-.3439,.0287;-2.5385,.3648,2.0156;-1.8408,-1.1674,1.3978;-1.9075,-1.0105,-1.487;-2.6304,.5755,-1.9066;-4.4154,-.1939,.0626; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0154136686 20 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;19;5;6;9;10;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.0712,.2227,-.0254;1.0332,1.4038,.0974;.5995,-.9844,-.15;2.4758,1.0357,-.2525;.6821,2.2221,-.5539;.9725,1.7947,1.1301;2.0044,-1.4464,-.1564;2.893,-.2982,.3675;2.5753,.9651,-1.3494;3.1567,1.8374,.0725;2.1337,-2.3453,.4691;2.3095,-1.7347,-1.178;2.7924,-.2393,1.4644;3.9517,-.515,.1549;-1.4076,.5096,.0269;-2.297,-.1922,1.1005;-2.3497,-.0739,-1.0685;-1.5559,1.5976,.0908;-3.3277,-.3545,.0287;-2.5562,.3836,2.0044;-1.8372,-1.147,1.4186;-1.9084,-.9899,-1.5113;-2.6523,.5936,-1.8923;-4.4338,-.3058,.0586; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0154317425 21 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;19;5;6;9;10;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.0774,.2213,-.0276;1.0339,1.4039,.0999;.5904,-.9895,-.1516;2.4769,1.0348,-.2531;.6853,2.2247,-.5494;.9773,1.7902,1.1347;2.0016,-1.4431,-.1547;2.8944,-.2986,.3673;2.5725,.9605,-1.3505;3.1587,1.8377,.0677;2.1272,-2.3424,.471;2.3049,-1.7335,-1.1761;2.798,-.2392,1.4647;3.9515,-.5188,.1504;-1.4029,.5109,.0274;-2.2987,-.1814,1.105;-2.353,-.0646,-1.0722;-1.5544,1.5999,.0913;-3.3249,-.3749,.0269;-2.5804,.4117,1.9946;-1.8319,-1.1302,1.4571;-1.9035,-.9673,-1.5423;-2.6747,.6184,-1.8798;-4.4013,-.354,.0549; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0154066613 22 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;19;5;6;9;10;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.0738,.2209,-.0275;1.035,1.4014,.1005;.594,-.9885,-.1513;2.477,1.0339,-.2535;.6833,2.224,-.5451;.9771,1.7842,1.1367;2.001,-1.446,-.1542;2.8942,-.2999,.3665;2.5707,.9595,-1.3509;3.1604,1.8364,.0654;2.1267,-2.3432,.4736;2.3043,-1.7368,-1.1751;2.8012,-.2403,1.4641;3.9502,-.5221,.1461;-1.4065,.5171,.0269;-2.3013,-.178,1.1048;-2.3543,-.0611,-1.0715;-1.5609,1.6066,.0913;-3.3127,-.3765,.0267;-2.588,.4321,1.98;-1.8375,-1.1116,1.4749;-1.9097,-.9492,-1.5586;-2.6798,.6359,-1.8638;-4.4291,-.4719,.0487; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0154175215 23 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;19;5;6;9;10;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.0686,.2254,-.0258;1.0377,1.4009,.1019;.5962,-.9829,-.1499;2.4776,1.0307,-.255;.6863,2.2262,-.5406;.9816,1.7825,1.1384;1.9993,-1.4491,-.1535;2.8943,-.303,.3652;2.5697,.9569,-1.3525;3.1616,1.8322,.0638;2.1236,-2.3462,.4752;2.3017,-1.7421,-1.1743;2.8011,-.2423,1.4627;3.95,-.5259,.1448;-1.4082,.5216,.0261;-2.2974,-.1674,1.1037;-2.3506,-.0509,-1.0703;-1.5413,1.6113,.0883;-3.3222,-.4017,.0257;-2.5916,.4383,1.9755;-1.826,-1.0932,1.4821;-1.9018,-.9328,-1.5716;-2.6865,.6431,-1.858;-4.402,-.5058,.0466; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0154104795 24 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;19;5;6;9;10;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.0746,.225,-.0264;1.0364,1.4026,.1042;.5881,-.9867,-.1507;2.4769,1.0297,-.2554;.6916,2.2311,-.5366;.9888,1.7827,1.1421;1.9978,-1.448,-.1526;2.8946,-.3042,.364;2.5683,.955,-1.3533;3.1642,1.8281,.0635;2.1188,-2.345,.4793;2.3002,-1.7516,-1.1712;2.7997,-.2452,1.4613;3.9514,-.5267,.1462;-1.4067,.5263,.0263;-2.3041,-.1668,1.1068;-2.3598,-.0514,-1.0744;-1.5412,1.6183,.0862;-3.3022,-.4028,.0249;-2.6113,.4634,1.9642;-1.8148,-1.0763,1.5099;-1.8947,-.9107,-1.5949;-2.7093,.6656,-1.8432;-4.387,-.5903,.043; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0154162240 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= 220 220 220 220 220 MxSgAt= 24 MxSgA2= 24. 25 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;19;5;6;9;10;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.0699,.2282,-.0265;1.04,1.4013,.1047;.5863,-.9835,-.1512;2.4784,1.0276,-.2558;.6915,2.2291,-.5358;.9877,1.7808,1.1421;1.991,-1.4496,-.1526;2.8916,-.3073,.3637;2.5675,.9542,-1.3536;3.1652,1.8275,.0619;2.1111,-2.3451,.4786;2.2916,-1.7464,-1.1723;2.7983,-.2452,1.4612;3.9465,-.5336,.1436;-1.407,.535,.0267;-2.2978,-.156,1.1061;-2.3507,-.0427,-1.0716;-1.5525,1.6253,.0892;-3.3032,-.4245,.0236;-2.6183,.4625,1.9603;-1.8188,-1.0689,1.5176;-1.8936,-.9044,-1.5965;-2.7097,.6578,-1.8409;-4.3754,-.653,.0374; 1 open 1 0 1 -388.708660070134 -388.766300492681 -0.057640422547 -388.844477144786 -0.078176652105 -388.856975961872 -0.012498817086 -388.860594150479 -0.003618188606 -388.864361949385 -0.003767798906 -388.866065366857 -0.001703417472 -388.867592246316 -0.001526879459 -388.868727091183 -0.001134844868 -388.869137870360 -0.000410779177 -388.869275834147 -0.000137963787 -388.869352980612 -0.000077146465 -388.869363221869 -0.000010241257 -388.869364165045 -0.000000943176 -388.869377326754 -0.000013161709 -388.869377576099 -0.000000249345 -388.869377587195 -0.000000011095 -388.869377591053 -0.000000003858 -388.869377592888 -0.000000001835 -388.869377593628 -0.000000000740 -388.869377594059 -0.000000000431 -388.869377594196 -0.000000000137 -388.869377594278 -0.000000000083 -388.869377594326 -0.000000000047 -388.869377594355 -0.000000000030 -388.869377594384 -0.000000000029 -388.869377594402 -0.000000000018 -388.869377594403 -0.000000000001 -388.869377594 28 0.0000 3.841468649858e+02 -1.911072833829e+03 6.316053731418e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111 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. 7202 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=999035392. 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= 22155 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 69 vectors produced by pass 0 Test12= 1.71D-14 1.33D-09 XBig12= 2.02D-01 1.32D-01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.71D-14 1.33D-09 XBig12= 3.52D-02 4.19D-02. 69 vectors produced by pass 2 Test12= 1.71D-14 1.33D-09 XBig12= 5.95D-04 3.01D-03. 69 vectors produced by pass 3 Test12= 1.71D-14 1.33D-09 XBig12= 6.80D-06 2.95D-04. 69 vectors produced by pass 4 Test12= 1.71D-14 1.33D-09 XBig12= 5.36D-08 2.22D-05. 69 vectors produced by pass 5 Test12= 1.71D-14 1.33D-09 XBig12= 3.14D-10 1.36D-06. 62 vectors produced by pass 6 Test12= 1.71D-14 1.33D-09 XBig12= 1.41D-12 9.32D-08. 18 vectors produced by pass 7 Test12= 1.71D-14 1.33D-09 XBig12= 6.31D-15 1.32D-08. 1 vectors produced by pass 8 Test12= 1.71D-14 1.33D-09 XBig12= 8.19D-17 3.06D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 495 with 75 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 155.067 -12.243 128.075 -2.033 2.604 101.285 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 C C C C H H C C H H H H H H C C C H C H H H H H 13 13 13 13 1 1 13 13 1 1 1 1 1 1 13 13 13 1 13 1 1 1 1 1 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00004 -0.00004 -0.00017 0.00000 0.00003 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00000 0.00001 0.00013 0.00000 0.00003 0.00002 0.00000 -0.00004 0.00002 -0.00001 -0.00006 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00005 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00006 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00004 0.00000 0.00001 0.00001 0.00000 -0.00001 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 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0.8852 -0.4219 0.196 0.3457 0.8785 0.3297 -0.3113 -0.2241 0.9235 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 4 C 13 -0.3115 0.7181 -0.6223 0.9183 0.0591 -0.3915 0.2444 0.6934 0.6778 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 5 H 1 0.2409 0.6414 0.7284 -0.4287 0.7436 -0.5131 0.8707 0.1887 -0.4541 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 6 H 1 0.9152 -0.001 0.4029 -0.3092 -0.6431 0.7006 -0.2584 0.7658 0.5889 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 7 C 13 0.6124 0.7633 0.2055 -0.0826 -0.1968 0.977 0.7862 -0.6153 -0.0575 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 8 C 13 0.4335 0.7797 -0.4517 -0.2055 0.5736 0.7929 0.8774 -0.2509 0.4089 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 9 H 1 0.3779 0.8963 0.2321 0.9068 -0.4089 0.1025 -0.1867 -0.1717 0.9673 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 10 H 1 0.7225 -0.5196 0.4561 0.5315 0.8393 0.1142 -0.4421 0.1599 0.8826 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 11 H 1 0.8325 -0.2432 -0.4979 0.4309 0.849 0.3058 0.3483 -0.4691 0.8115 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 12 H 1 0.3268 0.4284 0.8424 0.7341 0.4464 -0.5117 -0.5953 0.7857 -0.1686 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 13 H 1 0.9988 0.0358 -0.0338 -0.0161 0.8857 0.4639 0.0466 -0.4628 0.8852 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 14 H 1 0.9991 0.013 -0.041 0.0429 -0.2355 0.9709 -0.0029 0.9718 0.2358 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 15 C 13 0.9257 0.3536 0.1343 -0.2889 0.4316 0.8545 -0.2442 0.8299 -0.5017 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 16 C 13 0.7415 0.1136 -0.6613 -0.4183 0.8489 -0.3232 0.5246 0.5163 0.6769 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 17 C 13 -0.4203 0.9073 -0.0154 0.906 0.4187 -0.0624 0.0502 0.0402 0.9979 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 18 H 1 0.8818 -0.4227 0.2092 -0.1829 0.1024 0.9778 0.4347 0.9005 -0.013 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 19 C 13 0.7442 -0.2375 -0.6243 0.3434 0.9377 0.0527 0.5728 -0.2536 0.7794 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 20 H 1 0.4088 0.8998 -0.1524 -0.4306 0.3374 0.8371 0.8047 -0.2766 0.5253 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 21 H 1 0.8202 -0.1413 0.5543 0.3141 0.9211 -0.2299 -0.4781 0.3627 0.7999 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 22 H 1 -0.4173 0.9087 0.0115 0.8889 0.4055 0.213 -0.1889 -0.0991 0.977 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 23 H 1 -7.59430882e-01 9.39002275e-01 9.48578271e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 6 6 6 6 1 1 6 6 1 1 1 1 1 1 6 6 6 1 6 1 1 1 1 1 0.000000026 -0.000000219 0.000000010 -0.000000850 0.000000547 0.000000224 0.000000196 0.000000257 0.000000070 0.000000332 0.000000892 0.000000162 -0.000000460 0.000000030 0.000000024 -0.000000476 0.000000091 -0.000000250 0.000000317 0.000000309 -0.000000142 0.000000446 0.000000970 0.000000013 -0.000000200 0.000000606 0.000000243 -0.000000709 0.000000515 -0.000000106 0.000000682 0.000000503 0.000000186 0.000000536 0.000000601 0.000000365 -0.000000023 0.000000694 0.000000089 -0.000000072 0.000001056 0.000000241 -0.000000004 -0.000000217 0.000000228 0.000000391 -0.000000793 -0.000000224 0.000000190 -0.000001168 0.000000256 -0.000000455 -0.000000689 -0.000000175 -0.000000268 -0.000000659 -0.000000464 -0.000000122 -0.000000691 -0.000000163 0.000000237 -0.000000304 -0.000000007 0.000000269 -0.000000363 -0.000000055 -0.000000069 -0.000000686 -0.000000356 0.000000084 -0.000001284 -0.000000169 0.000001284 0.000000463 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 0 1 -388.701747367832 -388.761352691774 -0.059605323942 -388.843360441576 -0.082007749803 -388.856583135461 -0.013222693885 -388.860574647676 -0.003991512214 -388.864766794848 -0.004192147172 -388.866470215201 -0.001703420353 -388.867981075571 -0.001510860369 -388.869049774817 -0.001068699247 -388.869417499117 -0.000367724299 -388.869528579563 -0.000111080446 -388.869570156181 -0.000041576618 -388.869574926274 -0.000004770093 -388.869563922387 0.000011003887 -388.869564187238 -0.000000264852 -388.869564195750 -0.000000008511 -388.869564221744 -0.000000025994 -388.869564227599 -0.000000005855 -388.869564231710 -0.000000004111 -388.869564233185 -0.000000001475 -388.869564233673 -0.000000000488 -388.869564233960 -0.000000000287 -388.869564234167 -0.000000000207 -388.869564234306 -0.000000000139 -388.869564234401 -0.000000000096 -388.869564234415 -0.000000000013 -388.869564234415 0.000000000000 -388.869564234 27 0.0000 3.841669486681e+02 -1.909902016479e+03 6.309995817126e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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 -388.695258999437 -388.757138140300 -0.061879140863 -388.842819634985 -0.085681494685 -388.856900422635 -0.014080787650 -388.861112636208 -0.004212213574 -388.865467808265 -0.004355172057 -388.867133860641 -0.001666052376 -388.868591823554 -0.001457962913 -388.869593742341 -0.001001918786 -388.869923381648 -0.000329639307 -388.870041526240 -0.000118144592 -388.870072866019 -0.000031339779 -388.870076133652 -0.000003267633 -388.870059627140 0.000016506512 -388.870059858026 -0.000000230886 -388.870059859740 -0.000000001715 -388.870059888409 -0.000000028669 -388.870059891127 -0.000000002718 -388.870059893497 -0.000000002370 -388.870059894485 -0.000000000987 -388.870059894864 -0.000000000380 -388.870059895052 -0.000000000187 -388.870059895158 -0.000000000107 -388.870059895223 -0.000000000065 -388.870059895262 -0.000000000038 -388.870059895280 -0.000000000018 -388.870059895 26 0.0000 3.841840256560e+02 -1.908586891006e+03 6.303236371938e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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 -388.689646215313 -388.753833338496 -0.064187123183 -388.842922399354 -0.089089060858 -388.857666993659 -0.014744594305 -388.861968799870 -0.004301806211 -388.866308582806 -0.004339782937 -388.867937138918 -0.001628556112 -388.869336567729 -0.001399428811 -388.870279345896 -0.000942778167 -388.870609250015 -0.000329904119 -388.870730254171 -0.000121004156 -388.870761809326 -0.000031555155 -388.870764388460 -0.000002579134 -388.870768173151 -0.000003784691 -388.870768386840 -0.000000213688 -388.870768393886 -0.000000007046 -388.870768409089 -0.000000015203 -388.870768411867 -0.000000002778 -388.870768413916 -0.000000002049 -388.870768414564 -0.000000000648 -388.870768414809 -0.000000000245 -388.870768414927 -0.000000000118 -388.870768414977 -0.000000000050 -388.870768415016 -0.000000000039 -388.870768415041 -0.000000000025 -388.870768415043 -0.000000000003 -388.870768415051 -0.000000000007 -388.870768415 27 0.0000 3.841956844548e+02 -1.907077533927e+03 6.295543891054e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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 -388.685173192620 -388.751477142299 -0.066303949679 -388.843543557321 -0.092066415022 -388.858662595059 -0.015119037738 -388.862960814349 -0.004298219290 -388.867192821798 -0.004232007449 -388.868776889873 -0.001584068075 -388.870113828334 -0.001336938461 -388.871069544550 -0.000955716217 -388.871414487624 -0.000344943074 -388.871536890682 -0.000122403058 -388.871565566094 -0.000028675412 -388.871567716429 -0.000002150335 -388.871567149249 0.000000567180 -388.871567367816 -0.000000218568 -388.871567384045 -0.000000016228 -388.871567390360 -0.000000006315 -388.871567393276 -0.000000002917 -388.871567395232 -0.000000001956 -388.871567395908 -0.000000000675 -388.871567396166 -0.000000000259 -388.871567396331 -0.000000000165 -388.871567396424 -0.000000000093 -388.871567396473 -0.000000000049 -388.871567396525 -0.000000000052 -388.871567396534 -0.000000000008 -388.871567396532 0.000000000001 -388.871567397 27 0.0000 3.842027629207e+02 -1.905392032973e+03 6.287005909371e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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 -388.682000346137 -388.750054882537 -0.068054536401 -388.844469937146 -0.094415054609 -388.859729862332 -0.015259925185 -388.863973219809 -0.004243357477 -388.868072013299 -0.004098793490 -388.869615576506 -0.001543563207 -388.870921819335 -0.001306242829 -388.871891976129 -0.000970156794 -388.872256741913 -0.000364765785 -388.872382424621 -0.000125682707 -388.872407941698 -0.000025517077 -388.872410090574 -0.000002148876 -388.872403164689 0.000006925885 -388.872403399776 -0.000000235087 -388.872403416255 -0.000000016479 -388.872403423968 -0.000000007712 -388.872403426803 -0.000000002836 -388.872403429018 -0.000000002214 -388.872403429711 -0.000000000693 -388.872403429939 -0.000000000229 -388.872403430065 -0.000000000125 -388.872403430121 -0.000000000056 -388.872403430163 -0.000000000041 -388.872403430201 -0.000000000038 -388.872403430208 -0.000000000008 -388.872403430215 -0.000000000006 -388.872403430 27 0.0000 3.842030649336e+02 -1.903516479858e+03 6.277571881070e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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 -388.679792422343 -388.749229776893 -0.069437354550 -388.845541931882 -0.096312154988 -388.860753129703 -0.015211197821 -388.864934735871 -0.004181606168 -388.868908480666 -0.003973744795 -388.870448785759 -0.001540305094 -388.871752149912 -0.001303364153 -388.872727733184 -0.000975583272 -388.873089026184 -0.000361293000 -388.873218936306 -0.000129910122 -388.873241488031 -0.000022551725 -388.873243217587 -0.000001729557 -388.873245989635 -0.000002772048 -388.873246200380 -0.000000210744 -388.873246207607 -0.000000007227 -388.873246222624 -0.000000015018 -388.873246225555 -0.000000002931 -388.873246228043 -0.000000002488 -388.873246228946 -0.000000000903 -388.873246229234 -0.000000000287 -388.873246229375 -0.000000000142 -388.873246229484 -0.000000000109 -388.873246229557 -0.000000000073 -388.873246229608 -0.000000000051 -388.873246229621 -0.000000000013 -388.873246229621 0.000000000000 -388.873246230 27 0.0000 3.842072782640e+02 -1.901687130443e+03 6.268343314565e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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 -388.678272620790 -388.748889942710 -0.070617321920 -388.846620699065 -0.097730756355 -388.861762616192 -0.015141917128 -388.865860421410 -0.004097805218 -388.869704954226 -0.003844532816 -388.871233629349 -0.001528675123 -388.872526462362 -0.001292833013 -388.873509544556 -0.000983082194 -388.873901109421 -0.000391564864 -388.874027817561 -0.000126708141 -388.874048060492 -0.000020242931 -388.874049633511 -0.000001573018 -388.874056590161 -0.000006956650 -388.874056796491 -0.000000206330 -388.874056808044 -0.000000011553 -388.874056816786 -0.000000008742 -388.874056819621 -0.000000002835 -388.874056822104 -0.000000002483 -388.874056822829 -0.000000000725 -388.874056823033 -0.000000000203 -388.874056823123 -0.000000000090 -388.874056823184 -0.000000000061 -388.874056823222 -0.000000000039 -388.874056823258 -0.000000000036 -388.874056823271 -0.000000000012 -388.874056823271 -0.000000000001 -388.874056823 27 0.0000 3.841945486675e+02 -1.899570319187e+03 6.257806546257e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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 -388.678639068782 -388.749456613248 -0.070817544466 -388.847801268077 -0.098344654829 -388.862564728919 -0.014763460842 -388.866612040315 -0.004047311397 -388.870372809282 -0.003760768966 -388.871943039698 -0.001570230417 -388.873298662680 -0.001355622982 -388.874295588892 -0.000996926212 -388.874677020290 -0.000381431398 -388.874789420077 -0.000112399787 -388.874803315873 -0.000013895796 -388.874804390134 -0.000001074261 -388.874812529979 -0.000008139845 -388.874812720876 -0.000000190896 -388.874812725863 -0.000000004988 -388.874812743124 -0.000000017261 -388.874812745452 -0.000000002328 -388.874812747475 -0.000000002023 -388.874812748412 -0.000000000936 -388.874812748700 -0.000000000289 -388.874812748871 -0.000000000170 -388.874812749034 -0.000000000163 -388.874812749127 -0.000000000093 -388.874812749159 -0.000000000033 -388.874812749170 -0.000000000010 -388.874812749162 0.000000000008 -388.874812749 27 0.0000 3.842120167297e+02 -1.897909873008e+03 6.249339289968e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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 -388.675735129094 -388.748490503332 -0.072755374238 -388.848425670428 -0.099935167097 -388.863473613403 -0.015047942975 -388.867393578892 -0.003919965489 -388.870996784101 -0.003603205209 -388.872504661949 -0.001507877848 -388.873778408218 -0.001273746269 -388.874791977852 -0.001013569635 -388.875187744612 -0.000395766760 -388.875334979502 -0.000147234890 -388.875364115969 -0.000029136467 -388.875366145029 -0.000002029060 -388.875389491663 -0.000023346634 -388.875389732754 -0.000000241090 -388.875389733161 -0.000000000407 -388.875389763736 -0.000000030575 -388.875389767174 -0.000000003438 -388.875389769481 -0.000000002307 -388.875389770609 -0.000000001128 -388.875389771024 -0.000000000415 -388.875389771261 -0.000000000237 -388.875389771493 -0.000000000231 -388.875389771645 -0.000000000153 -388.875389771713 -0.000000000067 -388.875389771726 -0.000000000014 -388.875389771723 0.000000000003 -388.875389772 27 0.0000 3.841640008094e+02 -1.895429442825e+03 6.237249618595e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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 -388.677923953572 -388.749923301165 -0.071999347593 -388.850053527154 -0.100130225989 -388.864119247905 -0.014065720751 -388.868027135007 -0.003907887102 -388.871630749888 -0.003603614881 -388.873213870627 -0.001583120740 -388.874607536918 -0.001393666291 -388.875584816192 -0.000977279274 -388.875981663897 -0.000396847705 -388.876097946215 -0.000116282318 -388.876110914628 -0.000012968413 -388.876112026299 -0.000001111671 -388.876139418870 -0.000027392572 -388.876139617076 -0.000000198205 -388.876139622982 -0.000000005906 -388.876139638284 -0.000000015302 -388.876139640729 -0.000000002445 -388.876139642969 -0.000000002239 -388.876139644001 -0.000000001032 -388.876139644359 -0.000000000358 -388.876139644597 -0.000000000239 -388.876139644865 -0.000000000268 -388.876139644995 -0.000000000130 -388.876139645033 -0.000000000038 -388.876139645041 -0.000000000008 -388.876139645043 -0.000000000002 -388.876139645 27 0.0000 3.842032669126e+02 -1.894221157386e+03 6.230907412294e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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 -388.676380806588 -388.749702385614 -0.073321579026 -388.850881193264 -0.101178807650 -388.865045858475 -0.014164665212 -388.868844936234 -0.003799077759 -388.872317779829 -0.003472843594 -388.873853793206 -0.001536013377 -388.875181237733 -0.001327444527 -388.876182926756 -0.001001689023 -388.876603820362 -0.000420893606 -388.876734883486 -0.000131063124 -388.876752409788 -0.000017526302 -388.876753827431 -0.000001417643 -388.876783549943 -0.000029722512 -388.876783749696 -0.000000199752 -388.876783759878 -0.000000010182 -388.876783771625 -0.000000011747 -388.876783774662 -0.000000003037 -388.876783777497 -0.000000002834 -388.876783778551 -0.000000001055 -388.876783778937 -0.000000000386 -388.876783779197 -0.000000000260 -388.876783779469 -0.000000000272 -388.876783779623 -0.000000000154 -388.876783779686 -0.000000000063 -388.876783779689 -0.000000000003 -388.876783779700 -0.000000000010 -388.876783780 27 0.0000 3.841742439252e+02 -1.891878558151e+03 6.219358739338e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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 -388.679164669741 -388.751419685786 -0.072255016045 -388.851690278008 -0.100270592222 -388.865514715919 -0.013824437911 -388.869326571805 -0.003811855886 -388.872804878626 -0.003478306821 -388.874419511900 -0.001614633274 -388.875827257505 -0.001407745605 -388.876809894647 -0.000982637142 -388.877208881826 -0.000398987179 -388.877328270714 -0.000119388889 -388.877341552321 -0.000013281607 -388.877372381636 -0.000030829314 -388.877372672790 -0.000000291154 -388.877372710815 -0.000000038025 -388.877372747863 -0.000000037048 -388.877372759503 -0.000000011641 -388.877372770734 -0.000000011231 -388.877372773624 -0.000000002889 -388.877372774757 -0.000000001133 -388.877372775692 -0.000000000935 -388.877372776723 -0.000000001031 -388.877372777269 -0.000000000546 -388.877372777378 -0.000000000109 -388.877372777389 -0.000000000011 -388.877372777393 -0.000000000004 -388.877372777394 -0.000000000002 -388.877372777 27 -0.0000 3.841847045052e+02 -1.890290764344e+03 6.211318758180e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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 -388.674605158913 -388.749620397669 -0.075015238757 -388.852450130655 -0.102829732986 -388.866471313988 -0.014021183333 -388.870118655180 -0.003647341191 -388.873406532417 -0.003287877238 -388.874933981968 -0.001527449551 -388.876254353984 -0.001320372016 -388.877271982704 -0.001017628720 -388.877692853917 -0.000420871213 -388.877835445592 -0.000142591675 -388.877855501540 -0.000020055948 -388.877856814064 -0.000001312524 -388.877888920878 -0.000032106814 -388.877889134101 -0.000000213222 -388.877889148428 -0.000000014327 -388.877889156637 -0.000000008209 -388.877889160103 -0.000000003466 -388.877889163473 -0.000000003370 -388.877889164778 -0.000000001305 -388.877889165299 -0.000000000521 -388.877889165786 -0.000000000487 -388.877889166293 -0.000000000507 -388.877889166530 -0.000000000237 -388.877889166620 -0.000000000090 -388.877889166625 -0.000000000005 -388.877889166628 -0.000000000003 -388.877889167 27 0.0000 3.841686221542e+02 -1.888093900663e+03 6.200422145804e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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 -388.682626287130 -388.753982681356 -0.071356394227 -388.853362389518 -0.099379708162 -388.866576692088 -0.013214302569 -388.870331032295 -0.003754340208 -388.873730432399 -0.003399400103 -388.875385483458 -0.001655051059 -388.876832454944 -0.001446971486 -388.877794890941 -0.000962435996 -388.878200539455 -0.000405648514 -388.878324251004 -0.000123711549 -388.878335805000 -0.000011553996 -388.878370122557 -0.000034317557 -388.878370399343 -0.000000276786 -388.878370430916 -0.000000031573 -388.878370466404 -0.000000035488 -388.878370476247 -0.000000009844 -388.878370487723 -0.000000011476 -388.878370491275 -0.000000003551 -388.878370493252 -0.000000001977 -388.878370495075 -0.000000001823 -388.878370496975 -0.000000001900 -388.878370497616 -0.000000000641 -388.878370497699 -0.000000000083 -388.878370497706 -0.000000000007 -388.878370497709 -0.000000000003 -388.878370497713 -0.000000000004 -388.878370498 27 -0.0000 3.841729036307e+02 -1.886556224583e+03 6.192675667091e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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 -388.673193861914 -388.749593112971 -0.076399251057 -388.854046118223 -0.104453005252 -388.867654281719 -0.013608163496 -388.871188363245 -0.003534081526 -388.874342798638 -0.003154435393 -388.875886369234 -0.001543570597 -388.877235902417 -0.001349533182 -388.878251392097 -0.001015489680 -388.878670282001 -0.000418889904 -388.878809706625 -0.000139424625 -388.878831423133 -0.000021716507 -388.878832748488 -0.000001325356 -388.878872606834 -0.000039858345 -388.878872816684 -0.000000209850 -388.878872833551 -0.000000016867 -388.878872840526 -0.000000006975 -388.878872844741 -0.000000004215 -388.878872847051 -0.000000002310 -388.878872848308 -0.000000001257 -388.878872848860 -0.000000000552 -388.878872849408 -0.000000000547 -388.878872850007 -0.000000000599 -388.878872850268 -0.000000000261 -388.878872850344 -0.000000000076 -388.878872850352 -0.000000000008 -388.878872850353 -0.000000000001 -388.878872850 27 0.0000 3.841616660947e+02 -1.884532216185e+03 6.182621224805e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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 -388.686028353372 -388.756445059576 -0.070416706204 -388.855035483218 -0.098590423642 -388.867565590662 -0.012530107444 -388.871275251835 -0.003709661173 -388.874608878168 -0.003333626333 -388.876309270777 -0.001700392609 -388.877783762230 -0.001474491453 -388.878717381651 -0.000933619421 -388.879126218916 -0.000408837265 -388.879251139056 -0.000124920140 -388.879261803842 -0.000010664786 -388.879300274015 -0.000038470172 -388.879300536047 -0.000000262032 -388.879300562063 -0.000000026016 -388.879300594619 -0.000000032556 -388.879300604572 -0.000000009952 -388.879300615323 -0.000000010751 -388.879300619429 -0.000000004106 -388.879300621820 -0.000000002391 -388.879300624032 -0.000000002212 -388.879300626492 -0.000000002460 -388.879300627197 -0.000000000706 -388.879300627270 -0.000000000072 -388.879300627281 -0.000000000011 -388.879300627281 -0.000000000001 -388.879300627285 -0.000000000004 -388.879300627 27 0.0000 3.841633603107e+02 -1.882860341423e+03 6.174204049202e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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 -388.674157942854 -388.750747578478 -0.076589635624 -388.855506289405 -0.104758710927 -388.868623891485 -0.013117602080 -388.872083493359 -0.003459601875 -388.875138933774 -0.003055440415 -388.876699601702 -0.001560667928 -388.878078652478 -0.001379050776 -388.879096858332 -0.001018205853 -388.879517128969 -0.000420270637 -388.879655575114 -0.000138446145 -388.879675797986 -0.000020222872 -388.879677311770 -0.000001513784 -388.879711810331 -0.000034498561 -388.879712077751 -0.000000267420 -388.879712100167 -0.000000022416 -388.879712107448 -0.000000007282 -388.879712112080 -0.000000004631 -388.879712113642 -0.000000001563 -388.879712114416 -0.000000000773 -388.879712114871 -0.000000000456 -388.879712115315 -0.000000000443 -388.879712115852 -0.000000000537 -388.879712116149 -0.000000000296 -388.879712116261 -0.000000000112 -388.879712116268 -0.000000000007 -388.879712116 26 0.0000 3.841558183866e+02 -1.880982814066e+03 6.164868036789e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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 -388.687138743379 -388.757630274719 -0.070491531340 -388.856450014084 -0.098819739366 -388.868498102286 -0.012048088202 -388.872140055731 -0.003641953445 -388.875374127207 -0.003234071476 -388.877078960220 -0.001704833013 -388.878568302379 -0.001489342158 -388.879493515512 -0.000925213133 -388.879909115129 -0.000415599617 -388.880034434085 -0.000125318956 -388.880045239411 -0.000010805326 -388.880082901126 -0.000037661715 -388.880083166155 -0.000000265030 -388.880083188373 -0.000000022218 -388.880083225934 -0.000000037560 -388.880083235385 -0.000000009452 -388.880083245285 -0.000000009900 -388.880083250073 -0.000000004788 -388.880083252763 -0.000000002691 -388.880083255407 -0.000000002643 -388.880083258459 -0.000000003053 -388.880083259217 -0.000000000758 -388.880083259280 -0.000000000063 -388.880083259287 -0.000000000006 -388.880083259 25 0.0000 3.841541828302e+02 -1.879211190910e+03 6.155975322173e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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 -388.678123756669 -388.753316570922 -0.075192814253 -388.856813219304 -0.103496648382 -388.869313045623 -0.012499826319 -388.872763855805 -0.003450810183 -388.875786903629 -0.003023047824 -388.877398712886 -0.001611809257 -388.878827509251 -0.001428796365 -388.879812814147 -0.000985304896 -388.880226245995 -0.000413431849 -388.880364051572 -0.000137805576 -388.880383043216 -0.000018991644 -388.880384101069 -0.000001057854 -388.880425063924 -0.000040962855 -388.880425300618 -0.000000236694 -388.880425308805 -0.000000008187 -388.880425326353 -0.000000017548 -388.880425330017 -0.000000003664 -388.880425332936 -0.000000002919 -388.880425334573 -0.000000001637 -388.880425335336 -0.000000000762 -388.880425335949 -0.000000000613 -388.880425336829 -0.000000000881 -388.880425337169 -0.000000000339 -388.880425337223 -0.000000000054 -388.880425337227 -0.000000000004 -388.880425337 26 0.0000 3.841505878597e+02 -1.877404348853e+03 6.146961176321e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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 -388.687422121049 -388.758300297853 -0.070878176804 -388.857638741842 -0.099338443988 -388.869298271151 -0.011659529310 -388.872886363157 -0.003588092006 -388.876019994698 -0.003133631541 -388.877732857779 -0.001712863081 -388.879217155608 -0.001484297828 -388.880124373780 -0.000907218173 -388.880544971679 -0.000420597898 -388.880675941108 -0.000130969429 -388.880688016496 -0.000012075388 -388.880731006460 -0.000042989964 -388.880731262787 -0.000000256328 -388.880731293933 -0.000000031146 -388.880731337714 -0.000000043780 -388.880731349643 -0.000000011929 -388.880731362666 -0.000000013023 -388.880731369354 -0.000000006689 -388.880731373506 -0.000000004151 -388.880731378163 -0.000000004657 -388.880731382578 -0.000000004415 -388.880731383530 -0.000000000952 -388.880731383615 -0.000000000086 -388.880731383624 -0.000000000009 -388.880731384 25 0.0000 3.841455084410e+02 -1.875588720018e+03 6.137878435495e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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 -388.681627547580 -388.755564980949 -0.073937433369 -388.857979329460 -0.102414348511 -388.869883363045 -0.011904033584 -388.873347413926 -0.003464050882 -388.876325494632 -0.002978080706 -388.877981885066 -0.001656390434 -388.879449219940 -0.001467334874 -388.880387933152 -0.000938713212 -388.880806267141 -0.000418333989 -388.880944399386 -0.000138132245 -388.880961849312 -0.000017449926 -388.880962939121 -0.000001089810 -388.881006797400 -0.000043858279 -388.881007010909 -0.000000213509 -388.881007017991 -0.000000007082 -388.881007036534 -0.000000018543 -388.881007040548 -0.000000004013 -388.881007044005 -0.000000003458 -388.881007046160 -0.000000002155 -388.881007047274 -0.000000001115 -388.881007048339 -0.000000001064 -388.881007049712 -0.000000001373 -388.881007050097 -0.000000000385 -388.881007050151 -0.000000000054 -388.881007050153 -0.000000000003 -388.881007050 26 0.0000 3.841452675175e+02 -1.873844218028e+03 6.129149786947e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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 -388.688551403833 -388.759306018782 -0.070754614949 -388.858690268623 -0.099384249841 -388.869918213683 -0.011227945060 -388.873487161346 -0.003568947663 -388.876526373331 -0.003039211985 -388.878256839677 -0.001730466346 -388.879754021136 -0.001497181459 -388.880636203686 -0.000882182550 -388.881062163245 -0.000425959559 -388.881195328173 -0.000133164928 -388.881209244158 -0.000013915986 -388.881254141574 -0.000044897416 -388.881254397115 -0.000000255541 -388.881254430276 -0.000000033161 -388.881254464984 -0.000000034708 -388.881254477257 -0.000000012273 -388.881254492504 -0.000000015247 -388.881254501112 -0.000000008608 -388.881254507142 -0.000000006030 -388.881254514258 -0.000000007117 -388.881254519809 -0.000000005551 -388.881254520664 -0.000000000855 -388.881254520740 -0.000000000077 -388.881254520737 0.000000000004 -388.881254521 25 0.0000 3.841374561004e+02 -1.872030654280e+03 6.120098472253e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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 -388.686841360148 -388.758515301630 -0.071673941483 -388.859019487408 -0.100504185778 -388.870195048843 -0.011175561435 -388.873754133301 -0.003559084457 -388.876738166039 -0.002984032738 -388.878470662015 -0.001732495976 -388.879977536852 -0.001506874837 -388.880868109031 -0.000890572178 -388.881289734350 -0.000421625319 -388.881417974319 -0.000128239969 -388.881432368444 -0.000014394125 -388.881474021422 -0.000041652978 -388.881474300543 -0.000000279121 -388.881474333285 -0.000000032742 -388.881474368821 -0.000000035536 -388.881474381645 -0.000000012824 -388.881474396566 -0.000000014921 -388.881474404475 -0.000000007909 -388.881474409854 -0.000000005379 -388.881474416219 -0.000000006365 -388.881474421412 -0.000000005193 -388.881474422249 -0.000000000837 -388.881474422327 -0.000000000078 -388.881474422333 -0.000000000006 -388.881474422 25 0.0000 3.841409346863e+02 -1.870375371377e+03 6.111787746793e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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 -388.690143839614 -388.760493593692 -0.070349754078 -388.859603410122 -0.099109816430 -388.870416330420 -0.010812920298 -388.873989485746 -0.003573155326 -388.876933552689 -0.002944066943 -388.878670029582 -0.001736476893 -388.880169107657 -0.001499078075 -388.881042214715 -0.000873107058 -388.881476103559 -0.000433888844 -388.881610022496 -0.000133918937 -388.881623471037 -0.000013448541 -388.881662175112 -0.000038704075 -388.881662454124 -0.000000279012 -388.881662485876 -0.000000031753 -388.881662519761 -0.000000033885 -388.881662532188 -0.000000012427 -388.881662547310 -0.000000015123 -388.881662556621 -0.000000009311 -388.881662563250 -0.000000006629 -388.881662571084 -0.000000007834 -388.881662577267 -0.000000006182 -388.881662578193 -0.000000000926 -388.881662578282 -0.000000000089 -388.881662578282 -0.000000000000 -388.881662578290 -0.000000000008 -388.881662578 26 0.0000 3.841280340857e+02 -1.868565031083e+03 6.102785319231e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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 -388.693293781448 -388.761955376951 -0.068661595503 -388.859910428788 -0.097955051837 -388.870261066224 -0.010350637436 -388.874016410742 -0.003755344518 -388.877049434838 -0.003033024096 -388.878912008137 -0.001862573299 -388.880451812086 -0.001539803949 -388.881257765060 -0.000805952974 -388.881663211515 -0.000405446455 -388.881777757848 -0.000114546333 -388.881789951726 -0.000012193879 -388.881823929853 -0.000033978127 -388.881824239347 -0.000000309494 -388.881824274910 -0.000000035564 -388.881824299255 -0.000000024345 -388.881824310830 -0.000000011575 -388.881824325082 -0.000000014252 -388.881824335999 -0.000000010916 -388.881824344646 -0.000000008647 -388.881824353668 -0.000000009022 -388.881824359471 -0.000000005803 -388.881824360014 -0.000000000543 -388.881824360057 -0.000000000044 -388.881824360061 -0.000000000003 -388.881824360 25 0.0000 3.841404347748e+02 -1.867099327723e+03 6.095368925563e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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 -388.715117932640 -388.771364330913 -0.056246398273 -388.845975813194 -0.074611482282 -388.858246166315 -0.012270353121 -388.861364277940 -0.003118111625 -388.864494080186 -0.003129802245 -388.866066773910 -0.001572693725 -388.867478737196 -0.001411963286 -388.868723563346 -0.001244826150 -388.869210267861 -0.000486704515 -388.869437003889 -0.000226736028 -388.869560166375 -0.000123162486 -388.869580589904 -0.000020423530 -388.869583169110 -0.000002579205 -388.869599889435 -0.000016720326 -388.869600145386 -0.000000255951 -388.869600158285 -0.000000012899 -388.869600163025 -0.000000004739 -388.869600165946 -0.000000002921 -388.869600167567 -0.000000001622 -388.869600168719 -0.000000001152 -388.869600169153 -0.000000000434 -388.869600169498 -0.000000000345 -388.869600169847 -0.000000000349 -388.869600170085 -0.000000000238 -388.869600170267 -0.000000000182 -388.869600170314 -0.000000000047 -388.869600170313 0.000000000001 -388.869600170 28 0.0000 3.841293916238e+02 -1.912276763884e+03 6.322254036420e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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 -388.721725819475 -388.776847452540 -0.055121633065 -388.847871045495 -0.071023592955 -388.860584070938 -0.012713025443 -388.863128774543 -0.002544703605 -388.865514807309 -0.002386032766 -388.866776091414 -0.001261284105 -388.867884826648 -0.001108735234 -388.869128123724 -0.001243297076 -388.869666595247 -0.000538471523 -388.870004037627 -0.000337442380 -388.870222372301 -0.000218334675 -388.870275020281 -0.000052647980 -388.870288675124 -0.000013654843 -388.870289106709 -0.000000431585 -388.870308471100 -0.000019364392 -388.870308701230 -0.000000230129 -388.870308706329 -0.000000005099 -388.870308708761 -0.000000002432 -388.870308709240 -0.000000000479 -388.870308709479 -0.000000000239 -388.870308709640 -0.000000000161 -388.870308709763 -0.000000000123 -388.870308709856 -0.000000000093 -388.870308709947 -0.000000000090 -388.870308710030 -0.000000000083 -388.870308710113 -0.000000000083 -388.870308710159 -0.000000000045 -388.870308710163 -0.000000000004 -388.870308710162 0.000000000001 -388.870308710 30 -0.0000 3.841119292595e+02 -1.913423077731e+03 6.328159948796e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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 -388.728773656890 -388.782760928589 -0.053987271698 -388.850558671633 -0.067797743044 -388.864044058126 -0.013485386493 -388.866076045973 -0.002031987847 -388.867741643992 -0.001665598018 -388.868590561704 -0.000848917712 -388.869284816090 -0.000694254386 -388.870226774069 -0.000941957979 -388.870683952536 -0.000457178467 -388.871032195375 -0.000348242838 -388.871293923884 -0.000261728510 -388.871402474581 -0.000108550697 -388.871459780167 -0.000057305586 -388.871475988916 -0.000016208749 -388.871480750880 -0.000004761964 -388.871483015771 -0.000002264891 -388.871483641538 -0.000000625767 -388.871483818880 -0.000000177343 -388.871510383217 -0.000026564336 -388.871510620737 -0.000000237520 -388.871510625021 -0.000000004285 -388.871510626390 -0.000000001368 -388.871510626634 -0.000000000244 -388.871510626699 -0.000000000065 -388.871510626721 -0.000000000022 -388.871510626738 -0.000000000016 -388.871510626749 -0.000000000011 -388.871510626768 -0.000000000019 -388.871510626789 -0.000000000021 -388.871510626831 -0.000000000042 -388.871510626883 -0.000000000052 -388.871510626902 -0.000000000019 -388.871510626905 -0.000000000003 -388.871510626902 0.000000000003 -388.871510627 35 -0.0000 3.840960857160e+02 -1.914566575108e+03 6.334034003999e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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 -388.736367986334 -388.789027616804 -0.052659630470 -388.853663052603 -0.064635435799 -388.868499753103 -0.014836700500 -388.870174484007 -0.001674730904 -388.871265063336 -0.001090579329 -388.871733083492 -0.000468020156 -388.872059004747 -0.000325921255 -388.872510919743 -0.000451914996 -388.872764664732 -0.000253744989 -388.872974148682 -0.000209483950 -388.873086404314 -0.000112255632 -388.873139828866 -0.000053424552 -388.873163599618 -0.000023770751 -388.873168060240 -0.000004460622 -388.873169740107 -0.000001679867 -388.873170490390 -0.000000750284 -388.873170906912 -0.000000416522 -388.873197363293 -0.000026456381 -388.873197613420 -0.000000250127 -388.873197618326 -0.000000004906 -388.873197622228 -0.000000003902 -388.873197623452 -0.000000001224 -388.873197624189 -0.000000000737 -388.873197624999 -0.000000000810 -388.873197626217 -0.000000001218 -388.873197629054 -0.000000002837 -388.873197635135 -0.000000006081 -388.873197638998 -0.000000003862 -388.873197640012 -0.000000001015 -388.873197640211 -0.000000000199 -388.873197640232 -0.000000000021 -388.873197640234 -0.000000000002 -388.873197640 33 0.0882 3.840959861154e+02 -1.915771476586e+03 6.340088282418e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 0.0882 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -388.748360266990 -388.798594998618 -0.050234731628 -388.859231854238 -0.060636855620 -388.874944196243 -0.015712342004 -388.876317801137 -0.001373604895 -388.876987415609 -0.000669614472 -388.877147361319 -0.000159945710 -388.877217559270 -0.000070197951 -388.877282414246 -0.000064854976 -388.877316940050 -0.000034525804 -388.877344706576 -0.000027766526 -388.877354803040 -0.000010096464 -388.877359312397 -0.000004509357 -388.877361263588 -0.000001951191 -388.877376601992 -0.000015338404 -388.877376851609 -0.000000249617 -388.877376855266 -0.000000003657 -388.877376861590 -0.000000006324 -388.877376862162 -0.000000000572 -388.877376862361 -0.000000000198 -388.877376862440 -0.000000000079 -388.877376862474 -0.000000000034 -388.877376862492 -0.000000000019 -388.877376862494 -0.000000000001 -388.877376862 24 0.4513 3.841374586891e+02 -1.916618255901e+03 6.343942964605e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 0.4513 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -388.763387732537 -388.810648778442 -0.047261045905 -388.867624084021 -0.056975305579 -388.883069158044 -0.015445074023 -388.884266931016 -0.001197772972 -388.884858443181 -0.000591512165 -388.884953949643 -0.000095506462 -388.884987793847 -0.000033844204 -388.885012226362 -0.000024432515 -388.885023342783 -0.000011116421 -388.885029480379 -0.000006137595 -388.885030552472 -0.000001072094 -388.885019889423 0.000010663049 -388.885020211921 -0.000000322498 -388.885020258898 -0.000000046977 -388.885020278104 -0.000000019206 -388.885020305840 -0.000000027737 -388.885020321177 -0.000000015337 -388.885020328790 -0.000000007612 -388.885020329499 -0.000000000709 -388.885020329747 -0.000000000249 -388.885020329874 -0.000000000126 -388.885020329906 -0.000000000032 -388.885020329909 -0.000000000003 -388.885020330 24 0.7131 3.841730500591e+02 -1.916734307991e+03 6.344153360549e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 0.7131 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -388.777146430341 -388.821950966375 -0.044804536033 -388.876642641478 -0.054691675103 -388.891423942726 -0.014781301248 -388.892699567348 -0.001275624623 -388.893488734944 -0.000789167596 -388.893674095356 -0.000185360412 -388.893772924361 -0.000098829005 -388.893857794951 -0.000084870589 -388.893870957399 -0.000013162449 -388.893873424067 -0.000002466667 -388.893847547738 0.000025876329 -388.893847860692 -0.000000312954 -388.893847888735 -0.000000028043 -388.893847897559 -0.000000008824 -388.893847904688 -0.000000007129 -388.893847908586 -0.000000003898 -388.893847909859 -0.000000001274 -388.893847909976 -0.000000000117 -388.893847909986 -0.000000000010 -388.893847909991 -0.000000000005 -388.893847909993 -0.000000000002 -388.893847909993 -0.000000000001 -388.893847910 23 0.8416 3.841836960388e+02 -1.916737400013e+03 6.344016080974e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 0.8416 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -388.789339096667 -388.832261428940 -0.042922332274 -388.885716217051 -0.053454788111 -388.899295875037 -0.013579657986 -388.900699149796 -0.001403274759 -388.901666339561 -0.000967189764 -388.901898265907 -0.000231926346 -388.902006583941 -0.000108318034 -388.902072386715 -0.000065802774 -388.902077718123 -0.000005331408 -388.902079350977 -0.000001632854 -388.902047734426 0.000031616550 -388.902048103770 -0.000000369344 -388.902048166388 -0.000000062618 -388.902048192385 -0.000000025997 -388.902048212235 -0.000000019850 -388.902048217660 -0.000000005425 -388.902048218372 -0.000000000712 -388.902048218560 -0.000000000188 -388.902048218648 -0.000000000088 -388.902048218680 -0.000000000032 -388.902048218694 -0.000000000014 -388.902048219 22 0.9079 3.841977706429e+02 -1.916918343384e+03 6.344792597439e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 0.9079 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -388.799808460159 -388.841371971600 -0.041563511440 -388.894040524696 -0.052668553096 -388.905955173461 -0.011914648765 -388.907401124261 -0.001445950800 -388.908364674053 -0.000963549793 -388.908560395841 -0.000195721787 -388.908634881411 -0.000074485570 -388.908674015642 -0.000039134231 -388.908678923058 -0.000004907416 -388.908680759639 -0.000001836581 -388.908681529116 -0.000000769478 -388.908646927298 0.000034601819 -388.908647211166 -0.000000283868 -388.908647222794 -0.000000011628 -388.908647226924 -0.000000004129 -388.908647227861 -0.000000000937 -388.908647228178 -0.000000000318 -388.908647228333 -0.000000000155 -388.908647228409 -0.000000000076 -388.908647228425 -0.000000000016 -388.908647228437 -0.000000000013 -388.908647228436 0.000000000002 -388.908647228 23 0.9445 3.842252379316e+02 -1.917328662028e+03 6.346661888125e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 0.9445 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -388.808391978916 -388.848988671274 -0.040596692358 -388.900705178675 -0.051716507401 -388.910913034574 -0.010207855899 -388.912276086438 -0.001363051864 -388.913097830882 -0.000821744445 -388.913236291036 -0.000138460154 -388.913284502314 -0.000048211278 -388.913309400085 -0.000024897771 -388.913314672575 -0.000005272490 -388.913316301206 -0.000001628631 -388.913288150650 0.000028150556 -388.913288427085 -0.000000276435 -388.913288440785 -0.000000013700 -388.913288444242 -0.000000003457 -388.913288446167 -0.000000001925 -388.913288446877 -0.000000000710 -388.913288447190 -0.000000000313 -388.913288447310 -0.000000000120 -388.913288447344 -0.000000000034 -388.913288447351 -0.000000000007 -388.913288447348 0.000000000003 -388.913288447 22 0.9650 3.842678305606e+02 -1.917886121965e+03 6.349196387723e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 0.9650 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -388.814807479357 -388.854725526440 -0.039918047083 -388.905241759016 -0.050516232576 -388.914134004626 -0.008892245610 -388.915358453747 -0.001224449121 -388.916025557441 -0.000667103695 -388.916125787152 -0.000100229710 -388.916161088141 -0.000035300989 -388.916179081778 -0.000017993637 -388.916184156877 -0.000005075099 -388.916185366695 -0.000001209818 -388.916163464444 0.000021902251 -388.916163732192 -0.000000267748 -388.916163741856 -0.000000009664 -388.916163744053 -0.000000002198 -388.916163744681 -0.000000000628 -388.916163744839 -0.000000000158 -388.916163744922 -0.000000000083 -388.916163744958 -0.000000000036 -388.916163744978 -0.000000000021 -388.916163744974 0.000000000004 -388.916163745 21 0.9763 3.843139475600e+02 -1.918245344559e+03 6.350732652563e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 0.9763 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -388.818991506113 -388.858407852125 -0.039416346012 -388.907881124179 -0.049473272054 -388.916069278429 -0.008188154250 -388.917195069822 -0.001125791393 -388.917773273209 -0.000578203387 -388.917856065654 -0.000082792445 -388.917886271585 -0.000030205931 -388.917901539800 -0.000015268215 -388.917906327935 -0.000004788135 -388.917883177485 0.000023150450 -388.917883499183 -0.000000321698 -388.917883533404 -0.000000034221 -388.917883547531 -0.000000014128 -388.917883556802 -0.000000009271 -388.917883560996 -0.000000004194 -388.917883562778 -0.000000001782 -388.917883563103 -0.000000000325 -388.917883563183 -0.000000000080 -388.917883563189 -0.000000000006 -388.917883563 20 0.9827 3.843338983570e+02 -1.917721853723e+03 6.348023459025e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9827 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -388.819542238875 -388.858905476106 -0.039363237231 -388.909094374833 -0.050188898727 -388.916931005951 -0.007836631118 -388.918091893195 -0.001160887244 -388.918657580831 -0.000565687636 -388.918736066830 -0.000078485998 -388.918764577093 -0.000028510264 -388.918778641192 -0.000014064099 -388.918783235574 -0.000004594381 -388.918755018093 0.000028217481 -388.918755330108 -0.000000312015 -388.918755358765 -0.000000028657 -388.918755371984 -0.000000013219 -388.918755378783 -0.000000006799 -388.918755382216 -0.000000003432 -388.918755383733 -0.000000001517 -388.918755384026 -0.000000000293 -388.918755384093 -0.000000000067 -388.918755384105 -0.000000000012 -388.918755384 20 0.9853 3.843175174756e+02 -1.916294921565e+03 6.341113179693e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 0.9853 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -388.820689074108 -388.859744162208 -0.039055088100 -388.908801836934 -0.049057674726 -388.917270110751 -0.008468273817 -388.918439770042 -0.001169659291 -388.919030172079 -0.000590402036 -388.919109492700 -0.000079320622 -388.919140014332 -0.000030521632 -388.919155867374 -0.000015853042 -388.919161310355 -0.000005442981 -388.919162315708 -0.000001005353 -388.919123699259 0.000038616450 -388.919123969657 -0.000000270399 -388.919123979401 -0.000000009744 -388.919123981470 -0.000000002068 -388.919123982063 -0.000000000594 -388.919123982186 -0.000000000122 -388.919123982229 -0.000000000043 -388.919123982243 -0.000000000014 -388.919123982251 -0.000000000008 -388.919123982250 0.000000000001 -388.919123982 21 0.9898 3.842984291479e+02 -1.915511296496e+03 6.337237584330e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 0.9898 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -388.819260342687 -388.858784044508 -0.039523701822 -388.909774594681 -0.050990550173 -388.917919456075 -0.008144861393 -388.919175104094 -0.001255648019 -388.919779985176 -0.000604881082 -388.919860446124 -0.000080460948 -388.919889335328 -0.000028889203 -388.919903494067 -0.000014158740 -388.919908260062 -0.000004765995 -388.919882243015 0.000026017048 -388.919882548119 -0.000000305104 -388.919882577756 -0.000000029637 -388.919882591468 -0.000000013712 -388.919882598791 -0.000000007323 -388.919882602490 -0.000000003699 -388.919882604024 -0.000000001534 -388.919882604328 -0.000000000304 -388.919882604396 -0.000000000068 -388.919882604404 -0.000000000008 -388.919882604 20 0.9858 3.842923493356e+02 -1.914686091111e+03 6.333278818147e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 0.9858 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -388.819921548654 -388.859002291074 -0.039080742420 -388.909736452705 -0.050734161631 -388.918401260391 -0.008664807686 -388.919748664111 -0.001347403719 -388.920386893149 -0.000638229038 -388.920466597815 -0.000079704666 -388.920497085158 -0.000030487343 -388.920512585903 -0.000015500745 -388.920518259877 -0.000005673974 -388.920519269209 -0.000001009332 -388.920512406480 0.000006862729 -388.920512672092 -0.000000265612 -388.920512680719 -0.000000008627 -388.920512682865 -0.000000002146 -388.920512683346 -0.000000000482 -388.920512683471 -0.000000000124 -388.920512683516 -0.000000000046 -388.920512683538 -0.000000000022 -388.920512683546 -0.000000000008 -388.920512683547 -0.000000000001 -388.920512684 21 0.9927 3.842474632903e+02 -1.913574276080e+03 6.328051983721e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 0.9927 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -388.818858121406 -388.858287920484 -0.039429799077 -388.910471321180 -0.052183400696 -388.918976049086 -0.008504727906 -388.920413394326 -0.001437345240 -388.921064659351 -0.000651265026 -388.921144135358 -0.000079476006 -388.921173616837 -0.000029481479 -388.921188030877 -0.000014414040 -388.921193390649 -0.000005359772 -388.921194359035 -0.000000968386 -388.921186380329 0.000007978706 -388.921186644857 -0.000000264528 -388.921186653241 -0.000000008383 -388.921186655421 -0.000000002180 -388.921186655941 -0.000000000521 -388.921186656103 -0.000000000162 -388.921186656158 -0.000000000055 -388.921186656181 -0.000000000023 -388.921186656189 -0.000000000008 -388.921186656192 -0.000000000003 -388.921186656 21 0.9931 3.842637013451e+02 -1.912811261729e+03 6.324187381208e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 0.9931 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -388.819104044476 -388.858261642364 -0.039157597888 -388.910054306621 -0.051792664258 -388.919273643686 -0.009219337065 -388.920795640469 -0.001521996783 -388.921491698888 -0.000696058419 -388.921573029967 -0.000081331079 -388.921603833918 -0.000030803951 -388.921619255074 -0.000015421156 -388.921625128931 -0.000005873858 -388.921626220804 -0.000001091872 -388.921602428722 0.000023792082 -388.921602709580 -0.000000280858 -388.921602719188 -0.000000009608 -388.921602721353 -0.000000002165 -388.921602721994 -0.000000000641 -388.921602722142 -0.000000000148 -388.921602722200 -0.000000000058 -388.921602722222 -0.000000000022 -388.921602722226 -0.000000000004 -388.921602722234 -0.000000000008 -388.921602722 21 0.9952 3.842348857382e+02 -1.912045190178e+03 6.320556000218e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 0.9952 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -388.817494510097 -388.856769284763 -0.039274774666 -388.910205462876 -0.053436178114 -388.919440500440 -0.009235037564 -388.921140486710 -0.001699986270 -388.921878750398 -0.000738263688 -388.921961171989 -0.000082421591 -388.921991986319 -0.000030814330 -388.922006850064 -0.000014863745 -388.922012699830 -0.000005849766 -388.922013805244 -0.000001105413 -388.921991691595 0.000022113649 -388.921991985992 -0.000000294398 -388.921991995855 -0.000000009863 -388.921991997998 -0.000000002143 -388.921991998651 -0.000000000653 -388.921991998812 -0.000000000161 -388.921991998876 -0.000000000064 -388.921991998898 -0.000000000022 -388.921991998901 -0.000000000004 -388.921991998906 -0.000000000005 -388.921991999 21 0.9976 3.842331533304e+02 -1.911374149941e+03 6.317258256328e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 0.9976 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -388.817191933433 -388.856387735819 -0.039195802386 -388.910135071179 -0.053747335360 -388.919408738027 -0.009273666848 -388.921172135249 -0.001763397222 -388.921921542267 -0.000749407018 -388.922000730402 -0.000079188135 -388.922031144422 -0.000030414020 -388.922046351569 -0.000015207148 -388.922052481735 -0.000006130166 -388.922053559581 -0.000001077846 -388.922048032099 0.000005527483 -388.922048347299 -0.000000315200 -388.922048358356 -0.000000011058 -388.922048360687 -0.000000002331 -388.922048361384 -0.000000000697 -388.922048361537 -0.000000000153 -388.922048361593 -0.000000000056 -388.922048361615 -0.000000000022 -388.922048361621 -0.000000000005 -388.922048361625 -0.000000000005 -388.922048362 21 1.0001 3.842219427118e+02 -1.910961796115e+03 6.315286046832e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 1.0001 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -388.815696176819 -388.854653287513 -0.038957110693 -388.909087880506 -0.054434592993 -388.919139126108 -0.010051245602 -388.921148592303 -0.002009466195 -388.921986904390 -0.000838312087 -388.922072723217 -0.000085818828 -388.922105166841 -0.000032443624 -388.922120225406 -0.000015058565 -388.922126489363 -0.000006263957 -388.922127738540 -0.000001249177 -388.922131834190 -0.000004095651 -388.922132135523 -0.000000301332 -388.922132144875 -0.000000009352 -388.922132147415 -0.000000002540 -388.922132147996 -0.000000000581 -388.922132148164 -0.000000000168 -388.922132148244 -0.000000000080 -388.922132148279 -0.000000000035 -388.922132148284 -0.000000000005 -388.922132148292 -0.000000000009 -388.922132148 21 1.0020 3.842186568356e+02 -1.910462638609e+03 6.312860950024e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 1.0020 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -388.811559737596 -388.850875657660 -0.039315920064 -388.907650684977 -0.056775027317 -388.918415924747 -0.010765239771 -388.920799336442 -0.002383411694 -388.921754620390 -0.000955283948 -388.921842972639 -0.000088352249 -388.921876274581 -0.000033301942 -388.921892560210 -0.000016285629 -388.921899403581 -0.000006843371 -388.921900782325 -0.000001378744 -388.921890327527 0.000010454798 -388.921890623779 -0.000000296252 -388.921890633867 -0.000000010088 -388.921890636351 -0.000000002485 -388.921890637089 -0.000000000738 -388.921890637283 -0.000000000194 -388.921890637370 -0.000000000087 -388.921890637406 -0.000000000035 -388.921890637427 -0.000000000021 -388.921890637431 -0.000000000005 -388.921890637 21 1.0041 3.842058588258e+02 -1.910529145242e+03 6.313280886865e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 1.0041 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -388.814513738395 -388.853467598069 -0.038953859674 -388.909293984061 -0.055826385992 -388.919180130274 -0.009886146212 -388.921353029764 -0.002172899491 -388.922194347632 -0.000841317867 -388.922272509533 -0.000078161901 -388.922304174805 -0.000031665272 -388.922318863622 -0.000014688817 -388.922325510925 -0.000006647303 -388.922326653918 -0.000001142993 -388.922316825839 0.000009828079 -388.922317130874 -0.000000305035 -388.922317141315 -0.000000010441 -388.922317143964 -0.000000002649 -388.922317144613 -0.000000000649 -388.922317144752 -0.000000000139 -388.922317144806 -0.000000000054 -388.922317144825 -0.000000000020 -388.922317144835 -0.000000000009 -388.922317144837 -0.000000000002 -388.922317145 21 1.0065 3.842292837624e+02 -1.910474502155e+03 6.312885962585e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0065 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -388.811324186326 -388.850209666672 -0.038885480345 -388.907136314794 -0.056926648122 -388.918525192933 -0.011388878139 -388.921156237199 -0.002631044267 -388.922187394339 -0.001031157140 -388.922277548797 -0.000090154457 -388.922311682638 -0.000034133841 -388.922327917207 -0.000016234569 -388.922334896690 -0.000006979483 -388.922336380550 -0.000001483861 -388.922323339665 0.000013040885 -388.922323636205 -0.000000296540 -388.922323645685 -0.000000009480 -388.922323648392 -0.000000002707 -388.922323649150 -0.000000000758 -388.922323649369 -0.000000000219 -388.922323649490 -0.000000000121 -388.922323649542 -0.000000000052 -388.922323649558 -0.000000000016 -388.922323649561 -0.000000000003 -388.922323650 21 1.0067 3.842041966355e+02 -1.910230587216e+03 6.311833018821e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0067 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -388.809382593629 -388.848209303879 -0.038826710250 -388.906537471717 -0.058328167838 -388.918368012620 -0.011830540903 -388.921298833868 -0.002930821248 -388.922403714409 -0.001104880541 -388.922494519365 -0.000090804956 -388.922529902157 -0.000035382792 -388.922546134663 -0.000016232506 -388.922553535474 -0.000007400811 -388.922555143380 -0.000001607906 -388.922547970456 0.000007172924 -388.922548263896 -0.000000293439 -388.922548274004 -0.000000010109 -388.922548276985 -0.000000002981 -388.922548277811 -0.000000000826 -388.922548278044 -0.000000000233 -388.922548278171 -0.000000000127 -388.922548278224 -0.000000000053 -388.922548278240 -0.000000000016 -388.922548278249 -0.000000000009 -388.922548278 21 1.0087 3.842147367043e+02 -1.910537629489e+03 6.313333545284e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 1.0087 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 0.000 111.924 -7.061 113.049 -0.808 2.219 99.936 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 C C C C H H C C H H H H H H C C C H C H H H H H 13 13 13 13 1 1 13 13 1 1 1 1 1 1 13 13 13 1 13 1 1 1 1 1 0.01478 -0.06409 -0.44984 0.00358 0.00102 0.00232 -0.01459 -0.04494 -0.00024 -0.00117 -0.00758 -0.00192 0.00083 -0.00221 -0.01519 -0.03659 -0.03739 -0.00017 0.20094 0.01427 0.02425 0.02428 0.01424 -0.01380 8.30881 -36.02499 -252.85511 2.01032 2.28661 5.19301 -8.20039 -25.26108 -0.53786 -2.61142 -16.94150 -4.28538 1.85348 -4.93654 -8.54025 -20.56783 -21.01952 -0.38914 112.94519 31.89540 54.20155 54.26950 31.82867 -30.84904 2.96479 -12.85461 -90.22499 0.71733 0.81592 1.85300 -2.92610 -9.01378 -0.19192 -0.93182 -6.04515 -1.52913 0.66137 -1.76148 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