12-Sep-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 18 18 (5D, 7F) def2SVP 84.0749 0 2 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.2576,1.3101,-.0001;.2921,-.1337,-.0001;-.2841,-.9436,-1.1217;-1.2513,-.6743,.0002;-1.7117,.8032,.0001;-.2837,-.9435,1.1218;.0491,1.8778,-.8895;.0494,1.8779,.889;.0779,-1.9736,-1.2135;-.4543,-.4482,-2.0834;-2.3028,1.0628,-.8888;-2.3025,1.0629,.8891;-.4537,-.4479,2.0834;.0783,-1.9735,1.2136;2.8865,.2673,-.0001;2.8761,.8163,.9418;3.1652,-.7861,-.0014;2.876,.8186,-.9405; g16 /opt/g16/c02-avx2/g16/l1.exe "/home/foo/scratch/Gau-156378.inp" -scrdir="/home/foo/scratch/" cpu=64-127 mem=256GB #p irc=(calcfc,maxpoints=30,maxcycle=200,stepsize=10) uwb97xd def2svp 1/6=200,10=4,18=10,26=3,38=1,39=10,42=30,44=3,172=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//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 1/6=200,10=4,18=10,26=3,39=10,42=30,44=3/23(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 4/5=5,16=3,69=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 1/6=200,18=10,26=3,39=10,42=30,44=3/23(-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 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 12 12 12 12 12 12 1 1 1 1 1 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 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 (Enter /opt/g16/c02-avx2/g16/l101.exe) Maximum points per path 30 Step size 0.100 bohr Integration scheme HPC Redo corrector integration Yes DWI Weight Power 2 Max correction cycles 200 Initial Hessian CalcFC Hessian evaluation All updating Hessian updating method Bofill 0.10000e-02 0.10000e-05 F 18 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. 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1021,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5195,.7091,.8899;2.7331,-.8198,-.001;2.5188,.7106,-.8891; 0.000000 1.552544 0.000000 2.402456 1.572329 0.000000 2.287557 2.013488 1.528458 0.000000 1.566806 2.403888 2.421751 1.513933 0.000000 2.402468 1.572323 2.133867 1.528455 2.421743 0.000000 1.101616 2.208253 2.776422 3.063976 2.235486 3.392121 0.000000 1.101616 2.208280 3.392135 3.064019 2.235492 2.776503 1.779767 0.000000 3.410839 2.235958 1.099816 2.209526 3.421845 2.494672 3.802594 4.317630 0.000000 2.670858 2.305853 1.101371 2.271813 2.688042 3.159745 2.614089 3.761537 1.809324 0.000000 2.235995 3.167450 2.791567 2.193283 1.099263 3.406338 2.417416 3.003653 3.806285 2.631142 0.000000 2.235996 3.167430 3.406340 2.193280 1.099264 2.791539 3.003676 2.417426 4.322425 3.776587 1.785669 0.000000 2.670875 2.305840 3.159746 2.271814 2.688030 1.101372 3.761549 2.614185 3.596038 4.110365 3.776575 2.631104 0.000000 3.410851 2.235957 2.494677 2.209524 3.421839 1.099816 4.317607 3.802675 2.349634 3.596042 4.322428 3.806258 1.809323 0.000000 2.609720 1.540651 2.755947 3.529207 3.854649 2.755818 2.895363 2.895274 3.051205 3.287839 4.555161 4.555073 3.287623 3.051082 0.000000 2.853782 2.168824 3.639856 4.088835 4.208133 3.073976 3.236942 2.703517 4.009823 4.220775 5.019967 4.692609 3.239846 3.448959 1.096499 0.000000 3.564637 2.204883 3.054554 3.949450 4.607804 3.055066 3.901093 3.901455 2.943488 3.688026 5.319194 5.319417 3.688836 2.944078 1.098944 1.782370 0.000000 2.852512 2.168337 3.074434 4.088610 4.207314 3.639385 2.702325 3.235137 3.449943 3.240487 4.692016 5.018849 4.219824 4.009819 1.096261 1.778979 1.782343 0.000000 4.4804861 2.7081782 2.3773552 Grimme-D2 -0.0100290814 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= 160 160 160 160 160 MxSgAt= 18 MxSgA2= 18. 0 forward 84.0749 0 2 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.2576,1.3101,-.0001;.2921,-.1337,-.0001;-.2841,-.9436,-1.1217;-1.2513,-.6743,.0002;-1.7117,.8032,.0001;-.2837,-.9435,1.1218;.0491,1.8778,-.8895;.0494,1.8779,.889;.0779,-1.9736,-1.2135;-.4543,-.4482,-2.0834;-2.3028,1.0628,-.8888;-2.3025,1.0629,.8891;-.4537,-.4479,2.0834;.0783,-1.9735,1.2136;2.8865,.2673,-.0001;2.8761,.8163,.9418;3.1652,-.7861,-.0014;2.876,.8186,-.9405; 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.2576,1.3101,-.0002;.2921,-.1337,-.0001;-.2841,-.9436,-1.1217;-1.2513,-.6743,.0002;-1.7117,.8032,.0001;-.2837,-.9435,1.1218;.0491,1.8778,-.8895;.0494,1.8779,.889;.0779,-1.9737,-1.2135;-.4543,-.4482,-2.0834;-2.3028,1.0628,-.8887;-2.3025,1.0629,.8891;-.4537,-.4479,2.0834;.0783,-1.9735,1.2136;2.8865,.2673,0;2.8761,.8163,.9418;3.1652,-.7861,-.0014;2.876,.8186,-.9405; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0100910543 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.2154,1.3301,-.0001;.3449,-.1105,-.0001;-.2395,-.9204,-1.1201;-1.2107,-.6565,.0002;-1.6686,.8212,.0001;-.2391,-.9203,1.1201;.0892,1.8989,-.8895;.0895,1.899,.8891;.1238,-1.9501,-1.2118;-.4099,-.4265,-2.0827;-2.2595,1.081,-.8888;-2.2592,1.0812,.8892;-.4092,-.4262,2.0827;.1242,-1.9499,1.2119;2.8856,.2794,-.0001;2.9019,.8323,.9402;3.1901,-.7675,-.0013;2.9018,.8346,-.9389; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0100879122 1 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.2156,1.3298,-.0001;.3469,-.1103,-.0001;-.24,-.9202,-1.1197;-1.2119,-.6569,.0002;-1.6688,.8211,.0001;-.2397,-.92,1.1198;.0888,1.8987,-.8895;.089,1.8989,.8891;.1231,-1.95,-1.2113;-.4103,-.4266,-2.0825;-2.2595,1.0811,-.8889;-2.2592,1.0813,.8893;-.4096,-.4263,2.0826;.1235,-1.9498,1.2114;2.8862,.2795,-.0001;2.9031,.8324,.9399;3.1907,-.7671,-.0013;2.9029,.8347,-.9387; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0101414793 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.2117,1.3295,-.0001;.3644,-.1065,-.0001;-.2344,-.9164,-1.1176;-1.2113,-.6593,.0002;-1.6641,.8192,.0001;-.2341,-.9162,1.1176;.0901,1.8998,-.8896;.0904,1.9,.8891;.1296,-1.9459,-1.209;-.4046,-.4247,-2.0816;-2.2543,1.0799,-.889;-2.2541,1.08,.8894;-.404,-.4244,2.0816;.1299,-1.9458,1.2091;2.8479,.2723,-.0001;2.8937,.8292,.9379;3.1798,-.7672,-.0013;2.8934,.8314,-.9368; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0101391447 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.2119,1.3291,-.0001;.3676,-.106,-.0001;-.2352,-.916,-1.117;-1.2136,-.6601,.0002;-1.6645,.8189,.0001;-.2349,-.9158,1.1171;.0893,1.8996,-.8896;.0896,1.8998,.8891;.1289,-1.9456,-1.2082;-.405,-.4249,-2.0815;-2.2543,1.08,-.8891;-2.2541,1.0802,.8895;-.4044,-.4246,2.0815;.1292,-1.9454,1.2083;2.8495,.2726,-.0001;2.8935,.8289,.9375;3.1795,-.7667,-.0013;2.8932,.831,-.9364; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0101341565 2 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.212,1.3289,-.0001;.3682,-.1059,-.0001;-.2354,-.916,-1.1169;-1.2143,-.6603,.0002;-1.6647,.8188,.0001;-.2351,-.9158,1.1169;.0891,1.8996,-.8896;.0894,1.8997,.8891;.1283,-1.9457,-1.2081;-.4054,-.4251,-2.0815;-2.2545,1.0801,-.8891;-2.2542,1.0803,.8895;-.4048,-.4248,2.0815;.1287,-1.9455,1.2082;2.8498,.2727,-.0001;2.896,.8293,.9375;3.182,-.7662,-.0013;2.8957,.8315,-.9363; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0101794938 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.2087,1.3277,-.0001;.3913,-.1014,-.0001;-.2314,-.9113,-1.1135;-1.2176,-.6641,.0002;-1.6607,.8163,.0001;-.2311,-.9112,1.1136;.0889,1.9003,-.8896;.0891,1.9004,.8892;.1333,-1.9409,-1.2042;-.4005,-.4235,-2.0801;-2.2493,1.0791,-.8894;-2.2491,1.0792,.8898;-.3999,-.4232,2.0802;.1337,-1.9407,1.2043;2.8146,.266,-.0001;2.8872,.8259,.935;3.1716,-.7655,-.0013;2.8869,.828,-.9339; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0101731145 3 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.2087,1.3274,-.0001;.3935,-.1008,-.0001;-.232,-.9113,-1.1133;-1.2197,-.6646,.0002;-1.6613,.8161,.0001;-.2317,-.9111,1.1133;.0882,1.9001,-.8897;.0885,1.9002,.8892;.1324,-1.941,-1.2038;-.4011,-.4239,-2.0802;-2.2496,1.0794,-.8895;-2.2493,1.0795,.8898;-.4005,-.4236,2.0802;.1327,-1.9408,1.204;2.8162,.2664,-.0001;2.8895,.8262,.9346;3.1738,-.7646,-.0013;2.8892,.8283,-.9335; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0102008684 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.2058,1.3254,-.0001;.4211,-.0953,-.0001;-.2295,-.9064,-1.1092;-1.2273,-.6695,.0002;-1.6585,.813,.0001;-.2292,-.9063,1.1092;.0865,1.9005,-.8898;.0868,1.9006,.8894;.1354,-1.9363,-1.1989;-.3974,-.4231,-2.0788;-2.2449,1.0789,-.8899;-2.2446,1.079,.8903;-.3968,-.4228,2.0789;.1357,-1.9361,1.199;2.7846,.2605,-.0001;2.8866,.8236,.9317;3.1689,-.7623,-.0013;2.8863,.8257,-.9306; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0101971509 4 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.2056,1.3252,-.0001;.422,-.0949,-.0001;-.2297,-.9066,-1.1092;-1.2282,-.6694,.0002;-1.6589,.8128,.0001;-.2294,-.9064,1.1092;.0862,1.9004,-.8899;.0864,1.9006,.8895;.1344,-1.9368,-1.1994;-.3982,-.4234,-2.0789;-2.2453,1.0793,-.8899;-2.245,1.0794,.8903;-.3976,-.4231,2.0789;.1347,-1.9366,1.1995;2.7856,.2608,-.0001;2.8876,.8236,.9311;3.17,-.7615,-.0013;2.8874,.8257,-.93; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0102172351 5 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.2024,1.3229,-.0001;.4514,-.0888,-.0001;-.2277,-.902,-1.105;-1.2375,-.6742,.0002;-1.657,.8093,.0001;-.2274,-.9018,1.105;.0838,1.9007,-.8902;.084,1.9008,.8897;.1357,-1.9327,-1.1949;-.3956,-.4231,-2.0776;-2.2412,1.0793,-.8903;-2.2409,1.0794,.8907;-.395,-.4228,2.0776;.136,-1.9325,1.195;2.756,.2554,-.0001;2.886,.8211,.9277;3.1663,-.7583,-.0013;2.8857,.8232,-.9266; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0102373827 6 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1986,1.3203,-.0001;.481,-.0823,-.0001;-.2256,-.8976,-1.1009;-1.2464,-.6781,.0002;-1.6556,.8054,.0001;-.2253,-.8975,1.1009;.081,1.9012,-.8905;.0812,1.9013,.89;.136,-1.9294,-1.1916;-.3935,-.4231,-2.0763;-2.2374,1.0799,-.8908;-2.2371,1.08,.8911;-.3929,-.4228,2.0763;.1364,-1.9292,1.1917;2.7266,.2501,-.0001;2.882,.8178,.9235;3.1602,-.7548,-.0013;2.8817,.8199,-.9225; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0102595696 7 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1944,1.3177,-.0001;.5097,-.0758,-.0001;-.2231,-.8934,-1.0968;-1.2542,-.6815,.0002;-1.6543,.8014,.0001;-.2228,-.8932,1.0969;.0781,1.9019,-.8907;.0784,1.9021,.8902;.1364,-1.9263,-1.1887;-.3911,-.4228,-2.0749;-2.2334,1.0806,-.8912;-2.2332,1.0807,.8916;-.3905,-.4225,2.0749;.1368,-1.9261,1.1888;2.6961,.2447,-.0001;2.8756,.8142,.9194;3.1516,-.7518,-.0013;2.8754,.8163,-.9184; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0102861875 8 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1897,1.3152,-.0001;.5373,-.0694,-.0001;-.2201,-.8891,-1.0927;-1.2604,-.6844,.0002;-1.6529,.7973,.0001;-.2198,-.889,1.0928;.0754,1.903,-.8908;.0757,1.9032,.8904;.137,-1.9233,-1.1863;-.3884,-.4224,-2.0733;-2.2293,1.0814,-.8916;-2.229,1.0815,.892;-.3878,-.4221,2.0733;.1373,-1.9231,1.1864;2.6648,.2391,-.0001;2.8649,.8097,.9153;3.1384,-.7497,-.0013;2.8646,.8117,-.9142; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0103167522 9 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1847,1.3128,-.0001;.5633,-.0635,-.0001;-.2165,-.885,-1.0888;-1.2649,-.6868,.0002;-1.6511,.7933,.0001;-.2162,-.8848,1.0888;.073,1.9044,-.8908;.0733,1.9045,.8904;.138,-1.9202,-1.1842;-.3853,-.4217,-2.0715;-2.225,1.082,-.892;-2.2248,1.0821,.8923;-.3847,-.4214,2.0716;.1383,-1.92,1.1843;2.6322,.2333,-.0001;2.8508,.8049,.9116;3.1219,-.7487,-.0012;2.8506,.8069,-.9106; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0103529838 10 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1795,1.3107,-.0001;.5874,-.058,-.0001;-.2123,-.8809,-1.085;-1.2676,-.6886,.0002;-1.649,.7895,.0001;-.212,-.8807,1.085;.0711,1.9059,-.8907;.0714,1.906,.8903;.1395,-1.9172,-1.1824;-.3817,-.4206,-2.0696;-2.2206,1.0823,-.8922;-2.2203,1.0825,.8925;-.3812,-.4204,2.0697;.1398,-1.917,1.1825;2.5985,.2273,-.0001;2.8321,.7993,.9081;3.1008,-.7488,-.0012;2.8319,.8013,-.9071; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0103924473 11 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1743,1.3088,-.0001;.6093,-.0529,-.0001;-.2075,-.8769,-1.0815;-1.2684,-.69,.0002;-1.6464,.7861,.0001;-.2072,-.8768,1.0816;.07,1.9074,-.8905;.0702,1.9075,.8901;.1418,-1.9142,-1.181;-.3778,-.4192,-2.0677;-2.2161,1.0824,-.8923;-2.2159,1.0825,.8927;-.3772,-.4189,2.0677;.1421,-1.9141,1.1811;2.5637,.2211,-.0001;2.812,.7938,.9052;3.078,-.75,-.0012;2.8118,.7959,-.9042; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0104389014 12 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1689,1.3072,-.0001;.6292,-.0482,-.0001;-.2021,-.8732,-1.0784;-1.2676,-.691,.0002;-1.6434,.7829,.0001;-.2018,-.873,1.0785;.0695,1.9089,-.8903;.0697,1.909,.8899;.1449,-1.9113,-1.1798;-.3732,-.4174,-2.0657;-2.2115,1.0822,-.8925;-2.2113,1.0823,.8928;-.3727,-.4172,2.0658;.1452,-1.9111,1.1799;2.5284,.2148,-.0001;2.787,.7873,.9022;3.0503,-.752,-.0012;2.7867,.7893,-.9012; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0104858242 13 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1635,1.3059,-.0001;.6468,-.0439,-.0001;-.1962,-.8696,-1.0757;-1.2655,-.6916,.0002;-1.64,.7801,.0001;-.1959,-.8694,1.0758;.0698,1.9102,-.8901;.0701,1.9104,.8897;.1489,-1.9083,-1.1789;-.3683,-.4154,-2.0639;-2.207,1.0816,-.8926;-2.2067,1.0817,.8929;-.3678,-.4151,2.064;.1492,-1.9082,1.179;2.4917,.2082,-.0001;2.7644,.7817,.9001;3.0247,-.7547,-.0012;2.7641,.7837,-.8991; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0105469658 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1581,1.305,-.0001;.6621,-.04,-.0001;-.1897,-.8661,-1.0733;-1.262,-.692,.0002;-1.6362,.7777,.0001;-.1895,-.866,1.0734;.0707,1.9116,-.8899;.071,1.9118,.8895;.154,-1.9053,-1.178;-.3625,-.4129,-2.0621;-2.2019,1.0809,-.8927;-2.2017,1.081,.8931;-.362,-.4127,2.0622;.1543,-1.9051,1.1781;2.4562,.2018,-.0001;2.7319,.7735,.897;2.9892,-.7583,-.0012;2.7317,.7755,-.896; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0105434947 14 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1582,1.305,-.0001;.6621,-.04,-.0001;-.1898,-.8661,-1.0733;-1.262,-.692,.0002;-1.6362,.7777,.0001;-.1895,-.8659,1.0734;.0709,1.9115,-.8899;.0711,1.9117,.8895;.1541,-1.9053,-1.178;-.3626,-.413,-2.0622;-2.202,1.0808,-.8927;-2.2018,1.0809,.893;-.3621,-.4127,2.0622;.1544,-1.9051,1.1781;2.4555,.2017,-.0001;2.7355,.7747,.8979;2.9928,-.7587,-.0012;2.7353,.7767,-.8969; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0106025731 15 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1527,1.3044,-.0001;.6752,-.0363,-.0001;-.1828,-.8627,-1.0713;-1.2576,-.6923,.0002;-1.6319,.7755,.0001;-.1826,-.8626,1.0714;.0727,1.9128,-.8898;.0729,1.9129,.8893;.1601,-1.9022,-1.1775;-.3565,-.4104,-2.0606;-2.1971,1.0799,-.8928;-2.1969,1.08,.8931;-.356,-.4101,2.0606;.1604,-1.902,1.1776;2.4183,.1949,-.0001;2.7085,.7682,.896;2.9621,-.7629,-.0012;2.7083,.7701,-.895; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0106759594 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1473,1.3041,-.0001;.6853,-.033,-.0001;-.1752,-.8593,-1.0696;-1.2521,-.6926,.0002;-1.6271,.7735,.0001;-.175,-.8592,1.0696;.0753,1.9139,-.8896;.0755,1.9141,.8892;.1679,-1.8987,-1.1769;-.3491,-.4073,-2.059;-2.1916,1.0787,-.8929;-2.1913,1.0788,.8932;-.3487,-.407,2.0591;.1682,-1.8985,1.1771;2.3823,.1881,-.0001;2.6739,.7595,.8935;2.9239,-.7682,-.0012;2.6736,.7615,-.8925; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0106721518 16 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1474,1.304,-.0001;.6852,-.033,-.0001;-.1752,-.8593,-1.0695;-1.2521,-.6926,.0002;-1.6271,.7735,.0001;-.175,-.8592,1.0696;.0754,1.9139,-.8897;.0756,1.9141,.8892;.1679,-1.8987,-1.1769;-.3493,-.4073,-2.0591;-2.1917,1.0786,-.8929;-2.1915,1.0787,.8932;-.3488,-.4071,2.0591;.1682,-1.8985,1.177;2.3816,.188,-.0001;2.6771,.7604,.8941;2.927,-.7683,-.0012;2.6769,.7624,-.8931; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0107415289 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1419,1.3041,-.0001;.6927,-.0299,-.0001;-.1671,-.8559,-1.0682;-1.246,-.6929,.0002;-1.6218,.7717,.0001;-.1669,-.8558,1.0682;.0788,1.9149,-.8896;.0791,1.9151,.8892;.1768,-1.8951,-1.1766;-.3417,-.4041,-2.0578;-2.1863,1.0772,-.8929;-2.186,1.0773,.8932;-.3412,-.4039,2.0578;.1771,-1.8949,1.1767;2.3442,.1808,-.0001;2.6492,.7533,.8925;2.8941,-.774,-.0012;2.649,.7552,-.8916; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0107461027 17 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.142,1.3041,-.0001;.6923,-.03,-.0001;-.1671,-.8559,-1.0681;-1.2458,-.693,.0002;-1.6216,.7717,.0001;-.1668,-.8557,1.0682;.079,1.9149,-.8896;.0792,1.9151,.8892;.1773,-1.8948,-1.1765;-.3413,-.404,-2.0577;-2.1861,1.0771,-.8929;-2.1858,1.0772,.8932;-.3408,-.4037,2.0578;.1776,-1.8947,1.1766;2.3449,.1809,-.0001;2.646,.7523,.892;2.8912,-.7742,-.0012;2.6457,.7542,-.891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0108223309 18 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1366,1.3046,-.0001;.6963,-.027,-.0001;-.1583,-.8525,-1.0671;-1.239,-.6935,.0001;-1.6157,.7702,.0001;-.1581,-.8523,1.0671;.0834,1.9158,-.8896;.0836,1.916,.8892;.1883,-1.8907,-1.1762;-.3327,-.4004,-2.0566;-2.1801,1.0754,-.8929;-2.1799,1.0755,.8932;-.3322,-.4001,2.0566;.1886,-1.8905,1.1763;2.3081,.1734,-.0001;2.6168,.7444,.8904;2.8561,-.7808,-.0012;2.6166,.7462,-.8895; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0109095819 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1315,1.3057,-.0001;.6952,-.0241,-.0001;-.1488,-.8489,-1.0664;-1.2312,-.6945,.0001;-1.6089,.7688,.0001;-.1486,-.8488,1.0665;.089,1.9167,-.8897;.0892,1.9169,.8893;.2025,-1.8854,-1.1759;-.3226,-.3961,-2.0557;-2.1736,1.0734,-.8929;-2.1734,1.0735,.8932;-.3221,-.3958,2.0557;.2028,-1.8853,1.176;2.273,.1656,-.0001;2.5844,.7351,.8894;2.8172,-.7899,-.0011;2.5842,.7369,-.8886; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0109048546 19 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1316,1.3057,-.0001;.6953,-.0241,-.0001;-.1489,-.8488,-1.0664;-1.2312,-.6945,.0001;-1.6088,.7688,.0001;-.1486,-.8487,1.0665;.089,1.9166,-.8897;.0892,1.9168,.8893;.2026,-1.8854,-1.1758;-.3228,-.3962,-2.0558;-2.1738,1.0732,-.8928;-2.1736,1.0734,.8931;-.3224,-.396,2.0558;.2028,-1.8853,1.1759;2.2723,.1655,-.0001;2.5876,.7357,.8898;2.8202,-.7899,-.0011;2.5874,.7375,-.8889; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110072129 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1271,1.3077,-.0001;.6892,-.0212,-.0001;-.1389,-.8451,-1.0663;-1.223,-.6964,.0001;-1.6012,.7676,.0001;-.1387,-.845,1.0664;.0955,1.9177,-.8898;.0957,1.9179,.8894;.2212,-1.8787,-1.1753;-.311,-.3911,-2.0551;-2.1666,1.0707,-.8928;-2.1664,1.0708,.8931;-.3105,-.3908,2.0551;.2214,-1.8785,1.1754;2.2406,.1573,-.0001;2.5511,.7246,.8898;2.7727,-.803,-.0011;2.5509,.7264,-.8889; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0109969679 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1272,1.3077,-.0001;.6901,-.021,-.0001;-.1391,-.8451,-1.0663;-1.223,-.6964,.0001;-1.6012,.7675,.0001;-.1388,-.845,1.0664;.0955,1.9177,-.8899;.0957,1.9179,.8895;.2209,-1.8788,-1.1753;-.3116,-.3914,-2.0552;-2.167,1.0706,-.8927;-2.1668,1.0707,.893;-.3112,-.3911,2.0553;.2212,-1.8786,1.1754;2.2388,.157,-.0001;2.5567,.7255,.8902;2.7802,-.8024,-.0011;2.5565,.7272,-.8893; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110058748 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1273,1.3078,-.0001;.6892,-.0212,-.0001;-.1391,-.8451,-1.0663;-1.2229,-.6964,.0001;-1.601,.7676,.0001;-.1389,-.8449,1.0664;.0956,1.9177,-.8899;.0958,1.9179,.8895;.2215,-1.8785,-1.1751;-.3111,-.3912,-2.0552;-2.1667,1.0705,-.8928;-2.1665,1.0706,.8931;-.3106,-.3909,2.0552;.2218,-1.8783,1.1752;2.2404,.1572,-.0001;2.5521,.7245,.8899;2.7739,-.8036,-.0011;2.5519,.7262,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0109977504 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1272,1.3077,-.0001;.69,-.021,-.0001;-.139,-.8451,-1.0663;-1.223,-.6964,.0001;-1.6012,.7675,.0001;-.1388,-.845,1.0664;.0955,1.9177,-.8899;.0957,1.9179,.8895;.2209,-1.8787,-1.1753;-.3116,-.3914,-2.0552;-2.167,1.0706,-.8927;-2.1668,1.0707,.893;-.3111,-.3911,2.0553;.2212,-1.8786,1.1754;2.239,.157,-.0001;2.5565,.7254,.8901;2.7793,-.8026,-.0011;2.5563,.7271,-.8893; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110048951 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1273,1.3078,-.0001;.6893,-.0212,-.0001;-.1391,-.8451,-1.0663;-1.2229,-.6964,.0001;-1.6011,.7676,.0001;-.1389,-.8449,1.0664;.0956,1.9177,-.8899;.0958,1.9179,.8895;.2214,-1.8785,-1.1751;-.3112,-.3912,-2.0552;-2.1667,1.0705,-.8928;-2.1665,1.0706,.8931;-.3107,-.3909,2.0552;.2217,-1.8783,1.1752;2.2402,.1572,-.0001;2.5525,.7245,.8899;2.7748,-.8035,-.0011;2.5523,.7262,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0109983579 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1272,1.3078,-.0001;.6899,-.021,-.0001;-.139,-.8451,-1.0663;-1.223,-.6964,.0001;-1.6012,.7675,.0001;-.1388,-.845,1.0664;.0955,1.9177,-.8899;.0957,1.9179,.8895;.221,-1.8787,-1.1752;-.3116,-.3914,-2.0552;-2.167,1.0706,-.8927;-2.1667,1.0707,.893;-.3111,-.3911,2.0553;.2212,-1.8786,1.1754;2.2391,.157,-.0001;2.5562,.7253,.8901;2.7787,-.8027,-.0011;2.556,.727,-.8893; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110041959 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1273,1.3078,-.0001;.6893,-.0211,-.0001;-.1391,-.8451,-1.0663;-1.2229,-.6964,.0001;-1.6011,.7676,.0001;-.1388,-.8449,1.0664;.0956,1.9177,-.8899;.0958,1.9179,.8895;.2214,-1.8785,-1.1751;-.3112,-.3912,-2.0552;-2.1668,1.0705,-.8928;-2.1665,1.0706,.8931;-.3108,-.391,2.0552;.2217,-1.8784,1.1752;2.2401,.1572,-.0001;2.5528,.7246,.8899;2.7754,-.8034,-.0011;2.5526,.7263,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0109988357 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1272,1.3078,-.0001;.6899,-.021,-.0001;-.139,-.8451,-1.0663;-1.223,-.6964,.0001;-1.6011,.7675,.0001;-.1388,-.845,1.0664;.0955,1.9177,-.8899;.0957,1.9179,.8895;.221,-1.8787,-1.1752;-.3115,-.3914,-2.0552;-2.167,1.0706,-.8927;-2.1667,1.0707,.893;-.3111,-.3911,2.0553;.2212,-1.8786,1.1753;2.2391,.157,-.0001;2.556,.7253,.8901;2.7783,-.8028,-.0011;2.5558,.727,-.8892; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110036683 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1273,1.3078,-.0001;.6894,-.0211,-.0001;-.1391,-.8451,-1.0663;-1.2229,-.6964,.0001;-1.6011,.7676,.0001;-.1388,-.8449,1.0664;.0956,1.9177,-.8899;.0958,1.9179,.8895;.2214,-1.8785,-1.1751;-.3112,-.3912,-2.0552;-2.1668,1.0705,-.8928;-2.1666,1.0706,.8931;-.3108,-.391,2.0552;.2216,-1.8784,1.1752;2.24,.1572,-.0001;2.553,.7246,.8899;2.7758,-.8033,-.0011;2.5528,.7263,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0109992185 20 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1272,1.3078,-.0001;.6898,-.021,-.0001;-.139,-.8451,-1.0663;-1.223,-.6964,.0001;-1.6011,.7675,.0001;-.1388,-.845,1.0664;.0955,1.9177,-.8899;.0957,1.9179,.8895;.221,-1.8787,-1.1752;-.3115,-.3914,-2.0552;-2.1669,1.0706,-.8927;-2.1667,1.0707,.893;-.3111,-.3911,2.0553;.2213,-1.8786,1.1753;2.2392,.157,-.0001;2.5558,.7253,.89;2.778,-.8028,-.0011;2.5557,.727,-.8892; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110802221 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6816,-.0164,-.0001;-.1287,-.8412,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1284,-.841,1.067;.1013,1.9198,-.8902;.1015,1.92,.8898;.2425,-1.8709,-1.1755;-.301,-.3864,-2.0552;-2.1606,1.0674,-.8924;-2.1604,1.0675,.8927;-.3006,-.3862,2.0553;.2428,-1.8708,1.1756;2.2063,.1465,-.0001;2.5332,.7136,.8901;2.7443,-.8158,-.001;2.533,.7152,-.8894; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111023776 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3115,-.0001;.68,-.017,-.0001;-.1293,-.8412,-1.0669;-1.2144,-.6996,.0001;-1.593,.7662,.0001;-.1291,-.841,1.067;.102,1.9199,-.8901;.1022,1.9201,.8897;.2455,-1.8695,-1.1748;-.2993,-.3857,-2.0552;-2.1598,1.0668,-.8926;-2.1596,1.0669,.8929;-.2988,-.3854,2.0552;.2457,-1.8694,1.1749;2.2108,.1475,-.0001;2.5226,.7107,.89;2.7298,-.8193,-.001;2.5224,.7123,-.8892; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776150 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3114,-.0001;.6823,-.0163,-.0001;-.1289,-.8412,-1.0669;-1.2148,-.6995,.0001;-1.5934,.7661,.0001;-.1287,-.8411,1.067;.1014,1.9198,-.8902;.1016,1.92,.8898;.2427,-1.8708,-1.1753;-.3011,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1605,1.0674,.8927;-.3006,-.3863,2.0554;.243,-1.8706,1.1754;2.206,.1466,-.0001;2.5354,.7134,.89;2.7444,-.816,-.001;2.5352,.715,-.8892; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111042770 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.017,-.0001;-.1294,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.8411,1.067;.1021,1.9199,-.8901;.1023,1.9201,.8897;.246,-1.8693,-1.1748;-.299,-.3856,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2986,-.3853,2.0552;.2462,-1.8692,1.1749;2.2115,.1476,-.0001;2.5214,.71,.8899;2.7292,-.8199,-.001;2.5212,.7115,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110770086 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0164,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1287,-.8411,1.067;.1014,1.9198,-.8902;.1016,1.92,.8898;.2428,-1.8707,-1.1753;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1605,1.0674,.8927;-.3006,-.3862,2.0554;.243,-1.8706,1.1755;2.2058,.1466,-.0001;2.5364,.7136,.8901;2.7439,-.8161,-.001;2.5362,.7152,-.8893; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111050556 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6796,-.0169,-.0001;-.1294,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1292,-.8411,1.067;.1022,1.9199,-.8901;.1024,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2117,.1476,-.0001;2.5206,.7096,.8899;2.7296,-.82,-.001;2.5204,.7112,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110769629 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0164,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8411,1.067;.1014,1.9198,-.8902;.1016,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1605,1.0674,.8927;-.3006,-.3862,2.0554;.2431,-1.8706,1.1755;2.2058,.1467,-.0001;2.5369,.7137,.8901;2.7432,-.8162,-.001;2.5367,.7153,-.8894; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111051878 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6796,-.0169,-.0001;-.1294,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1292,-.8411,1.067;.1022,1.9199,-.8901;.1024,1.9201,.8897;.2462,-1.8692,-1.1748;-.2989,-.3855,-2.0551;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2465,-1.8691,1.1749;2.2117,.1476,-.0001;2.5201,.7095,.8899;2.7303,-.82,-.001;2.5199,.711,-.8892; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110770399 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0164,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8411,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1605,1.0674,.8927;-.3006,-.3862,2.0554;.2431,-1.8706,1.1755;2.2058,.1467,-.0001;2.5372,.7139,.8901;2.7426,-.8163,-.001;2.537,.7155,-.8894; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111051222 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6796,-.0169,-.0001;-.1294,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1292,-.8411,1.067;.1022,1.9199,-.8901;.1024,1.9201,.8897;.2462,-1.8692,-1.1748;-.2989,-.3855,-2.0551;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2465,-1.8691,1.1749;2.2117,.1476,-.0001;2.5199,.7093,.8899;2.7309,-.82,-.001;2.5197,.7109,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110771360 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0164,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8411,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1605,1.0674,.8927;-.3006,-.3862,2.0554;.2431,-1.8706,1.1755;2.2058,.1467,-.0001;2.5374,.7139,.8901;2.7421,-.8164,-.001;2.5372,.7155,-.8894; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111050122 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6796,-.0169,-.0001;-.1294,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1292,-.8411,1.067;.1022,1.9199,-.8901;.1024,1.9201,.8897;.2462,-1.8692,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2465,-1.8691,1.1749;2.2117,.1476,-.0001;2.5197,.7093,.8899;2.7313,-.8199,-.001;2.5195,.7108,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110772265 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1605,1.0674,.8927;-.3006,-.3862,2.0554;.2431,-1.8706,1.1755;2.2058,.1467,-.0001;2.5375,.714,.8901;2.7417,-.8164,-.001;2.5374,.7156,-.8894; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111049022 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6796,-.0168,-.0001;-.1294,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.8411,1.067;.1022,1.9199,-.8901;.1024,1.9201,.8897;.2462,-1.8692,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2117,.1475,-.0001;2.5196,.7092,.8899;2.7317,-.8199,-.001;2.5194,.7108,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110773051 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1605,1.0674,.8927;-.3006,-.3862,2.0554;.2431,-1.8706,1.1755;2.2058,.1467,-.0001;2.5376,.714,.8901;2.7414,-.8164,-.001;2.5375,.7156,-.8894; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111048048 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6796,-.0168,-.0001;-.1294,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.8411,1.067;.1022,1.9199,-.8901;.1024,1.9201,.8897;.2462,-1.8692,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2116,.1475,-.0001;2.5195,.7092,.8899;2.732,-.8199,-.001;2.5193,.7108,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110773707 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1605,1.0674,.8927;-.3006,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1467,-.0001;2.5377,.7141,.8901;2.7411,-.8165,-.001;2.5376,.7157,-.8894; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111047227 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6796,-.0168,-.0001;-.1294,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.8411,1.067;.1022,1.9199,-.8901;.1024,1.9201,.8897;.2462,-1.8692,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2116,.1475,-.0001;2.5194,.7091,.8899;2.7323,-.8199,-.001;2.5192,.7107,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110774243 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1605,1.0674,.8927;-.3006,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5378,.7141,.8901;2.7409,-.8165,-.001;2.5377,.7157,-.8894; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111046554 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6796,-.0168,-.0001;-.1294,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1022,1.9199,-.8901;.1024,1.9201,.8897;.2462,-1.8692,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2116,.1475,-.0001;2.5194,.7091,.8899;2.7325,-.8199,-.001;2.5191,.7107,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110774673 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3006,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5378,.7141,.8901;2.7408,-.8165,-.001;2.5377,.7157,-.8894; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111046011 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1294,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1022,1.9199,-.8901;.1024,1.9201,.8897;.2462,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2116,.1475,-.0001;2.5194,.7091,.8899;2.7326,-.8198,-.001;2.5191,.7107,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110775015 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3006,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5378,.7141,.8901;2.7407,-.8165,-.001;2.5377,.7157,-.8894; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111045579 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1294,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1022,1.9199,-.8901;.1024,1.9201,.8897;.2462,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2116,.1475,-.0001;2.5193,.7091,.8899;2.7327,-.8198,-.001;2.5191,.7107,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110775285 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5379,.7141,.8901;2.7406,-.8165,-.001;2.5378,.7157,-.8894; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111045237 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1294,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1022,1.9199,-.8901;.1024,1.9201,.8897;.2462,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2116,.1475,-.0001;2.5193,.7091,.8899;2.7328,-.8198,-.001;2.519,.7107,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110775497 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5379,.7142,.8901;2.7405,-.8165,-.001;2.5378,.7158,-.8894; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111044968 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1022,1.9199,-.8901;.1024,1.9201,.8897;.2462,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2116,.1475,-.0001;2.5193,.7091,.8899;2.7329,-.8198,-.001;2.519,.7107,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110775663 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5379,.7142,.8901;2.7405,-.8165,-.001;2.5378,.7158,-.8894; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111044758 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1022,1.9199,-.8901;.1023,1.9201,.8897;.2462,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2116,.1475,-.0001;2.5193,.7091,.8899;2.7329,-.8198,-.001;2.519,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110775792 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5379,.7142,.8901;2.7404,-.8165,-.001;2.5378,.7158,-.8894; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111044594 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1022,1.9199,-.8901;.1023,1.9201,.8897;.2462,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2116,.1475,-.0001;2.5193,.7091,.8899;2.733,-.8198,-.001;2.519,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110775893 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5379,.7142,.8901;2.7404,-.8165,-.001;2.5378,.7158,-.8894; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111044466 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1022,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5193,.7091,.8899;2.733,-.8198,-.001;2.519,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110775971 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5379,.7142,.8901;2.7404,-.8165,-.001;2.5378,.7158,-.8894; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111044366 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1022,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5193,.7091,.8899;2.733,-.8198,-.001;2.519,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776032 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5379,.7142,.8901;2.7403,-.8165,-.001;2.5379,.7158,-.8894; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111044289 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1022,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5193,.7091,.8899;2.7331,-.8198,-.001;2.519,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776079 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5379,.7142,.8901;2.7403,-.8165,-.001;2.5379,.7158,-.8894; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111044229 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1022,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5193,.7091,.8899;2.7331,-.8198,-.001;2.519,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776116 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5379,.7142,.8901;2.7403,-.8165,-.001;2.5379,.7158,-.8894; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111044183 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1022,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5193,.7091,.8899;2.7331,-.8198,-.001;2.519,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776144 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5379,.7142,.8901;2.7403,-.8165,-.001;2.5379,.7158,-.8894; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111044147 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1022,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5193,.7091,.8899;2.7331,-.8198,-.001;2.519,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776166 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5379,.7142,.8901;2.7403,-.8165,-.001;2.5379,.7158,-.8894; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111044119 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1022,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5193,.7091,.8899;2.7331,-.8198,-.001;2.519,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776183 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5379,.7142,.8901;2.7403,-.8165,-.001;2.5379,.7158,-.8894; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111044097 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1022,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5193,.7091,.8899;2.7331,-.8198,-.001;2.5189,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776196 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5379,.7142,.8901;2.7403,-.8165,-.001;2.5379,.7158,-.8894; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111044080 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1022,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5193,.7091,.8899;2.7331,-.8198,-.001;2.5189,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776207 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5379,.7142,.8901;2.7403,-.8165,-.001;2.5379,.7158,-.8894; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111044067 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1022,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5193,.7091,.8899;2.7331,-.8198,-.001;2.5189,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776215 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5379,.7142,.8901;2.7403,-.8165,-.001;2.5379,.7158,-.8894; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111044057 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1022,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5193,.7091,.8899;2.7331,-.8198,-.001;2.5189,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776221 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5379,.7142,.8901;2.7403,-.8165,-.001;2.5379,.7158,-.8894; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111044049 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1022,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5193,.7091,.8899;2.7331,-.8198,-.001;2.5189,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776226 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5379,.7142,.8901;2.7403,-.8165,-.001;2.5379,.7158,-.8894; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111044043 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1022,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5193,.7091,.8899;2.7331,-.8198,-.001;2.5189,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776230 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5379,.7142,.8901;2.7403,-.8165,-.001;2.5379,.7158,-.8894; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111044038 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1022,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5193,.7091,.8899;2.7331,-.8198,-.001;2.5189,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776233 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5379,.7142,.8901;2.7403,-.8165,-.001;2.5379,.7158,-.8894; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111044034 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1022,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5193,.7091,.8899;2.7331,-.8198,-.001;2.5189,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776235 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5379,.7142,.8901;2.7403,-.8165,-.001;2.5379,.7158,-.8894; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111044031 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1022,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5193,.7091,.8899;2.7331,-.8198,-.001;2.5189,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776237 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5379,.7142,.8901;2.7403,-.8165,-.001;2.5379,.7158,-.8894; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111044029 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1022,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5193,.7091,.8899;2.7331,-.8198,-.001;2.5189,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776238 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5379,.7142,.8901;2.7403,-.8165,-.001;2.5379,.7158,-.8894; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111044027 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1022,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5193,.7091,.8899;2.7331,-.8198,-.001;2.5189,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776240 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5379,.7142,.8901;2.7403,-.8165,-.001;2.5379,.7158,-.8894; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111044025 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1022,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5193,.7091,.8899;2.7331,-.8198,-.001;2.5189,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776241 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5379,.7142,.8901;2.7403,-.8165,-.001;2.5379,.7158,-.8894; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111044024 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1022,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5193,.7091,.8899;2.7331,-.8198,-.001;2.5189,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776241 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5379,.7142,.8901;2.7403,-.8165,-.001;2.5379,.7158,-.8894; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111044023 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1022,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5193,.7091,.8899;2.7331,-.8198,-.001;2.5189,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776242 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5379,.7142,.8901;2.7403,-.8165,-.001;2.5379,.7158,-.8894; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111044022 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1022,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5193,.7091,.8899;2.7331,-.8198,-.001;2.5189,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776243 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5379,.7142,.8901;2.7403,-.8165,-.001;2.5379,.7158,-.8894; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111044021 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1022,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5193,.7091,.8899;2.7331,-.8198,-.001;2.5189,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776243 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5379,.7142,.8901;2.7403,-.8165,-.001;2.5379,.7158,-.8894; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111044020 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1022,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5193,.7091,.8899;2.7331,-.8198,-.001;2.5189,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776244 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5379,.7142,.8901;2.7403,-.8165,-.001;2.5379,.7158,-.8894; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111044020 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1022,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5193,.7091,.8899;2.7331,-.8198,-.001;2.5189,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776244 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5379,.7142,.8901;2.7403,-.8165,-.001;2.5379,.7158,-.8894; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111044019 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1022,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5193,.7091,.8899;2.7331,-.8198,-.001;2.5189,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776244 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5379,.7142,.8901;2.7403,-.8165,-.001;2.5379,.7158,-.8894; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111044019 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1022,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5193,.7091,.8899;2.7331,-.8198,-.001;2.5189,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776245 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5379,.7142,.8901;2.7403,-.8165,-.001;2.5379,.7158,-.8894; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111044018 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1022,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5194,.7091,.8899;2.7331,-.8198,-.001;2.5189,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776245 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5379,.7142,.8901;2.7403,-.8165,-.001;2.5379,.7158,-.8894; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111044018 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1022,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5194,.7091,.8899;2.7331,-.8198,-.001;2.5189,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776245 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5379,.7142,.8901;2.7403,-.8165,-.001;2.5379,.7158,-.8894; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111044017 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1022,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5194,.7091,.8899;2.7331,-.8198,-.001;2.5189,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776246 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5379,.7142,.8901;2.7403,-.8165,-.001;2.5379,.7158,-.8894; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111044017 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1022,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5194,.7091,.8899;2.7331,-.8198,-.001;2.5189,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776246 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5379,.7142,.8901;2.7403,-.8165,-.001;2.538,.7158,-.8894; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111044016 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1022,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5194,.7091,.8899;2.7331,-.8198,-.001;2.5189,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776246 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5378,.7142,.8901;2.7403,-.8165,-.001;2.538,.7158,-.8894; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111044016 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1022,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5194,.7091,.8899;2.7331,-.8198,-.001;2.5189,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776247 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5378,.7142,.8901;2.7403,-.8165,-.001;2.538,.7158,-.8894; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111044016 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1022,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5194,.7091,.8899;2.7331,-.8198,-.001;2.5189,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776247 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5378,.7142,.8901;2.7403,-.8165,-.001;2.538,.7158,-.8894; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111044015 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1022,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5194,.7091,.8899;2.7331,-.8198,-.001;2.5189,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776247 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5378,.7142,.8901;2.7403,-.8165,-.001;2.538,.7158,-.8894; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111044015 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1021,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5194,.7091,.8899;2.7331,-.8198,-.001;2.5189,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776248 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5378,.7142,.8901;2.7403,-.8165,-.001;2.538,.7158,-.8894; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111044014 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1021,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5194,.7091,.8899;2.7331,-.8198,-.001;2.5189,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776248 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5378,.7142,.8901;2.7403,-.8165,-.001;2.538,.7158,-.8894; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111044014 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1021,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5194,.7091,.8899;2.7331,-.8198,-.001;2.5189,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776248 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5378,.7142,.8901;2.7403,-.8165,-.001;2.538,.7158,-.8894; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111044014 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1021,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5194,.7091,.8899;2.7331,-.8198,-.001;2.5189,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776248 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5378,.7142,.8901;2.7403,-.8165,-.001;2.538,.7158,-.8894; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111044013 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1021,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5194,.7091,.8899;2.7331,-.8198,-.001;2.5189,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776249 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5378,.7142,.8901;2.7403,-.8165,-.001;2.538,.7158,-.8894; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111044013 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1021,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5194,.7091,.8899;2.7331,-.8198,-.001;2.5189,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776249 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5378,.7142,.8901;2.7403,-.8165,-.001;2.538,.7158,-.8894; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111044012 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1021,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5194,.7091,.8899;2.7331,-.8198,-.001;2.5189,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776249 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5378,.7142,.8901;2.7403,-.8165,-.001;2.538,.7158,-.8894; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111044012 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1021,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5194,.7091,.8899;2.7331,-.8198,-.001;2.5189,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776250 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5378,.7142,.8901;2.7403,-.8165,-.001;2.538,.7158,-.8894; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111044012 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1021,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5194,.7091,.8899;2.7331,-.8198,-.001;2.5188,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776250 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5378,.7142,.8901;2.7403,-.8165,-.001;2.538,.7158,-.8894; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111044011 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1021,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5194,.7091,.8899;2.7331,-.8198,-.001;2.5188,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776250 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5378,.7142,.8901;2.7403,-.8165,-.001;2.538,.7158,-.8894; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111044011 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1021,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5194,.7091,.8899;2.7331,-.8198,-.001;2.5188,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776251 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5378,.7142,.8901;2.7403,-.8165,-.001;2.538,.7158,-.8894; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111044010 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1021,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5194,.7091,.8899;2.7331,-.8198,-.001;2.5188,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776251 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5378,.7142,.8901;2.7403,-.8165,-.001;2.538,.7158,-.8894; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111044010 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1021,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5194,.7091,.8899;2.7331,-.8198,-.001;2.5188,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776251 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5378,.7142,.8901;2.7403,-.8165,-.001;2.538,.7158,-.8894; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111044010 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1021,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5194,.7091,.8899;2.7331,-.8198,-.001;2.5188,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776251 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5378,.7142,.8901;2.7403,-.8165,-.001;2.538,.7158,-.8894; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111044009 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1021,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5194,.7091,.8899;2.7331,-.8198,-.001;2.5188,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776252 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5378,.7142,.8901;2.7403,-.8165,-.001;2.538,.7158,-.8895; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111044009 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1021,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5194,.7091,.8899;2.7331,-.8198,-.001;2.5188,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776252 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5378,.7142,.8901;2.7403,-.8165,-.001;2.538,.7158,-.8895; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111044008 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1021,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5194,.7091,.8899;2.7331,-.8198,-.001;2.5188,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776252 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5378,.7142,.8901;2.7403,-.8165,-.001;2.538,.7158,-.8895; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111044008 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1021,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5194,.7091,.8899;2.7331,-.8198,-.001;2.5188,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776253 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5378,.7142,.8901;2.7403,-.8165,-.001;2.538,.7158,-.8895; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111044007 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1021,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5194,.7091,.8899;2.7331,-.8198,-.001;2.5188,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776253 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5378,.7142,.8901;2.7403,-.8165,-.001;2.538,.7158,-.8895; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111044007 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1021,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5194,.7091,.8899;2.7331,-.8198,-.001;2.5188,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776253 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5378,.7142,.8901;2.7403,-.8165,-.001;2.538,.7158,-.8895; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111044007 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1021,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5194,.7091,.8899;2.7331,-.8198,-.001;2.5188,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776254 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5378,.7142,.8901;2.7403,-.8165,-.001;2.538,.7158,-.8895; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111044006 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1021,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5194,.7091,.8899;2.7331,-.8198,-.001;2.5188,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776254 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5378,.7142,.8901;2.7403,-.8165,-.001;2.538,.7158,-.8895; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111044006 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1021,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5194,.7091,.8899;2.7331,-.8198,-.001;2.5188,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776254 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5378,.7142,.8901;2.7403,-.8165,-.001;2.538,.7158,-.8895; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111044005 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1021,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5194,.7091,.8899;2.7331,-.8198,-.001;2.5188,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776254 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5378,.7142,.8901;2.7403,-.8165,-.001;2.538,.7158,-.8895; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111044005 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1021,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5194,.7091,.8899;2.7331,-.8198,-.001;2.5188,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776255 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5378,.7142,.8901;2.7403,-.8165,-.001;2.538,.7158,-.8895; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111044004 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1021,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5194,.7091,.8899;2.7331,-.8198,-.001;2.5188,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776255 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5378,.7142,.8901;2.7403,-.8165,-.001;2.538,.7158,-.8895; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111044004 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1021,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5194,.7091,.8899;2.7331,-.8198,-.001;2.5188,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776255 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5378,.7142,.8901;2.7403,-.8165,-.001;2.538,.7158,-.8895; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111044004 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1021,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5194,.7091,.8899;2.7331,-.8198,-.001;2.5188,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776256 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5378,.7142,.8901;2.7403,-.8165,-.001;2.538,.7158,-.8895; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111044003 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1021,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5194,.7091,.8899;2.7331,-.8198,-.001;2.5188,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776256 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5378,.7142,.8901;2.7403,-.8165,-.001;2.538,.7158,-.8895; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111044003 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1021,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5194,.7091,.8899;2.7331,-.8198,-.001;2.5188,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776256 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5378,.7142,.8901;2.7403,-.8165,-.001;2.538,.7158,-.8895; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111044002 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1021,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5194,.7091,.8899;2.7331,-.8198,-.001;2.5188,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776257 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5378,.7142,.8901;2.7403,-.8165,-.001;2.538,.7158,-.8895; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111044002 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1021,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5194,.7091,.8899;2.7331,-.8198,-.001;2.5188,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776257 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5378,.7142,.8901;2.7403,-.8165,-.001;2.538,.7158,-.8895; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111044002 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1021,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5194,.7091,.8899;2.7331,-.8198,-.001;2.5188,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776257 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5378,.7142,.8901;2.7403,-.8165,-.001;2.538,.7158,-.8895; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111044001 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1021,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5194,.7091,.8899;2.7331,-.8198,-.001;2.5188,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776257 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5378,.7142,.8901;2.7403,-.8165,-.001;2.538,.7158,-.8895; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111044001 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1021,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5194,.7091,.8899;2.7331,-.8198,-.001;2.5188,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776258 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5378,.7142,.8901;2.7403,-.8165,-.001;2.538,.7158,-.8895; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111044000 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1021,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5194,.7091,.8899;2.7331,-.8198,-.001;2.5188,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776258 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5378,.7142,.8901;2.7403,-.8165,-.001;2.538,.7158,-.8895; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111044000 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1021,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5194,.7091,.8899;2.7331,-.8198,-.001;2.5188,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776258 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5378,.7142,.8901;2.7403,-.8165,-.001;2.538,.7158,-.8895; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111043999 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1021,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5194,.7091,.8899;2.7331,-.8198,-.001;2.5188,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776259 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5378,.7142,.8901;2.7403,-.8165,-.001;2.538,.7158,-.8895; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111043999 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1021,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5194,.7091,.8899;2.7331,-.8198,-.001;2.5188,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776259 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5378,.7142,.8901;2.7403,-.8165,-.001;2.538,.7158,-.8895; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111043999 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1021,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5195,.7091,.8899;2.7331,-.8198,-.001;2.5188,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776259 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5378,.7142,.8901;2.7403,-.8165,-.001;2.538,.7158,-.8895; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111043998 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1021,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5195,.7091,.8899;2.7331,-.8198,-.001;2.5188,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776260 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5378,.7142,.8901;2.7403,-.8165,-.001;2.538,.7158,-.8895; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111043998 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1021,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5195,.7091,.8899;2.7331,-.8198,-.001;2.5188,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776260 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5378,.7141,.8901;2.7403,-.8165,-.001;2.538,.7158,-.8895; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111043997 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1021,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5195,.7091,.8899;2.7331,-.8198,-.001;2.5188,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776260 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5378,.7141,.8901;2.7403,-.8165,-.001;2.538,.7158,-.8895; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111043997 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1021,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5195,.7091,.8899;2.7331,-.8198,-.001;2.5188,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776260 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5378,.7141,.8901;2.7403,-.8165,-.001;2.538,.7158,-.8895; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111043997 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1021,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5195,.7091,.8899;2.7331,-.8198,-.001;2.5188,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776261 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5378,.7141,.8901;2.7403,-.8165,-.001;2.538,.7158,-.8895; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111043996 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1021,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5195,.7091,.8899;2.7331,-.8198,-.001;2.5188,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776261 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5378,.7141,.8901;2.7403,-.8165,-.001;2.538,.7158,-.8895; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111043996 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1021,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5195,.7091,.8899;2.7331,-.8198,-.001;2.5188,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776261 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5378,.7141,.8901;2.7403,-.8165,-.001;2.538,.7158,-.8895; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111043995 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1242,1.3114,-.0001;.6797,-.0168,-.0001;-.1293,-.8412,-1.0669;-1.2145,-.6996,.0001;-1.5931,.7662,.0001;-.1291,-.841,1.067;.1021,1.9199,-.8901;.1023,1.9201,.8897;.2461,-1.8693,-1.1748;-.2989,-.3855,-2.0552;-2.1597,1.0667,-.8927;-2.1595,1.0668,.893;-.2985,-.3853,2.0552;.2464,-1.8691,1.1749;2.2115,.1475,-.0001;2.5195,.7091,.8899;2.7331,-.8198,-.001;2.5188,.7106,-.8891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0110776262 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1237,1.3113,-.0001;.6825,-.0165,-.0001;-.129,-.8413,-1.0669;-1.2149,-.6994,.0001;-1.5935,.7661,.0001;-.1288,-.8412,1.067;.1015,1.9198,-.8902;.1017,1.92,.8898;.2428,-1.8707,-1.1754;-.301,-.3865,-2.0553;-2.1607,1.0673,-.8924;-2.1604,1.0674,.8927;-.3005,-.3862,2.0554;.2431,-1.8706,1.1755;2.2059,.1468,-.0001;2.5378,.7141,.8901;2.7403,-.8165,-.001;2.538,.7158,-.8895; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 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 -0.0111043995 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= 160 160 160 160 160 MxSgAt= 18 MxSgA2= 18. 1 open 1 0 1 -272.810986324801 -272.841021799190 -0.030035474388 -272.871948395522 -0.030926596332 -272.879414984092 -0.007466588571 -272.880595015627 -0.001180031535 -272.881238242805 -0.000643227178 -272.881311580874 -0.000073338069 -272.881318812700 -0.000007231826 -272.881322951744 -0.000004139044 -272.881325182065 -0.000002230321 -272.881326310796 -0.000001128731 -272.881323777327 0.000002533468 -272.881323970970 -0.000000193643 -272.881323996010 -0.000000025039 -272.881324006018 -0.000000010008 -272.881324016102 -0.000000010084 -272.881324022189 -0.000000006087 -272.881324023393 -0.000000001205 -272.881324023578 -0.000000000185 -272.881324023594 -0.000000000016 -272.881324023600 -0.000000000006 -272.881324024 21 0.7737 2.695460052043e+02 -1.224769209750e+03 3.847674445673e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7737 Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111 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. 5330 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=342528001. 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= 11781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 34359738368 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 1.18D-14 1.75D-09 XBig12= 1.76D-01 1.67D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.18D-14 1.75D-09 XBig12= 1.28D-02 3.52D-02. 51 vectors produced by pass 2 Test12= 1.18D-14 1.75D-09 XBig12= 7.37D-04 9.43D-03. 51 vectors produced by pass 3 Test12= 1.18D-14 1.75D-09 XBig12= 1.40D-05 6.62D-04. 51 vectors produced by pass 4 Test12= 1.18D-14 1.75D-09 XBig12= 1.08D-07 4.94D-05. 51 vectors produced by pass 5 Test12= 1.18D-14 1.75D-09 XBig12= 9.81D-10 3.41D-06. 51 vectors produced by pass 6 Test12= 1.18D-14 1.75D-09 XBig12= 9.20D-12 4.20D-07. 22 vectors produced by pass 7 Test12= 1.18D-14 1.75D-09 XBig12= 7.47D-14 3.51D-08. 3 vectors produced by pass 8 Test12= 1.18D-14 1.75D-09 XBig12= 5.25D-16 2.56D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 382 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 97.728 6.859 74.964 -0.003 -0.001 75.107 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C C H H H H H H H H C H H H 13 13 13 13 13 13 1 1 1 1 1 1 1 1 13 1 1 1 0.01939 0.03021 -0.00155 0.05517 -0.00866 -0.00155 -0.00015 -0.00015 0.00046 -0.00013 0.00026 0.00026 -0.00013 0.00046 0.21701 -0.01274 -0.01290 -0.01274 21.80167 33.96239 -1.74154 62.02025 -9.73127 -1.73899 -0.65097 -0.65063 2.04860 -0.55914 1.16067 1.16070 -0.55982 2.04749 243.96125 -56.95008 -57.66905 -56.94911 7.77938 12.11862 -0.62143 22.13037 -3.47236 -0.62051 -0.23228 -0.23216 0.73099 -0.19951 0.41416 0.41417 -0.19976 0.73059 87.05144 -20.32120 -20.57775 -20.32086 7.27225 11.32863 -0.58092 20.68773 -3.24600 -0.58006 -0.21714 -0.21703 0.68334 -0.18651 0.38716 0.38717 -0.18674 0.68297 81.37671 -18.99650 -19.23632 -18.99618 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 0.008069 -0.114874 0.013364 0.119040 -0.005507 0.013375 0.003685 0.003686 0.002996 0.001321 0.000441 0.000440 0.001322 0.002996 0.979900 -0.007406 0.001142 -0.007402 0.000179 0.058868 -0.005887 0.000171 0.005590 -0.005891 -0.001131 -0.001130 -0.000758 -0.003042 0.001893 0.001893 -0.003043 -0.000757 -0.464059 -0.031173 0.067866 -0.030866 -0.008248 0.056006 -0.007477 -0.119210 -0.000083 -0.007484 -0.002554 -0.002556 -0.002238 0.001721 -0.002334 -0.002334 0.001721 -0.002239 -0.515840 0.038579 -0.069008 0.038269 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 0.005264 -0.005424 0.012043 0.166916 -0.002231 0.012051 -0.002857 -0.002858 0.000304 0.001426 -0.001836 -0.001836 0.001427 0.000304 0.277296 0.009166 -0.023627 0.009150 -0.000001 0.000030 0.002954 -0.000044 0.000002 -0.002965 0.001893 -0.001893 0.000275 0.001180 0.000742 -0.000742 -0.001181 -0.000276 0.000243 -0.003166 -0.000033 0.003197 -0.000003 0.000000 0.002546 -0.000031 -0.000000 -0.002551 -0.001559 0.001559 0.002439 -0.000510 -0.001821 0.001821 0.000510 -0.002439 0.000045 0.062294 0.000170 -0.062467 -0.0 3.0E-4 1.0 -0.4474 0.8943 -3.0E-4 0.8943 0.4474 -1.0E-4 -0.0082 -0.0025 0.0107 -1.107 -0.329 1.436 -0.395 -0.118 0.512 -0.369 -0.11 0.479 1 C 13 0.9995 0.0312 -2.0E-4 2.0E-4 2.0E-4 1.0 -0.0312 0.9995 -2.0E-4 -0.115 0.056 0.059 -15.438 7.515 7.922 -5.509 2.682 2.827 -5.149 2.507 2.643 2 C 13 -0.3931 0.8861 -0.2457 -0.2283 0.1647 0.9596 0.8907 0.4333 0.1375 -0.0119 -0.0077 0.0197 -1.602 -1.039 2.641 -0.571 -0.371 0.942 -0.534 -0.347 0.881 3 C 13 -0.0 3.0E-4 1.0 -0.5764 0.8171 -2.0E-4 0.8171 0.5764 -2.0E-4 -0.1192 -0.1176 0.2368 -15.997 -15.778 31.775 -5.708 -5.63 11.338 -5.336 -5.263 10.599 4 C 13 0.9818 0.19 -3.0E-4 2.0E-4 1.0E-4 1.0 -0.19 0.9818 -1.0E-4 -0.0059 -1.0E-4 0.006 -0.797 -0.011 0.808 -0.284 -0.004 0.288 -0.266 -0.004 0.27 5 C 13 -0.393 0.8861 0.2457 0.2286 -0.1647 0.9595 0.8907 0.4332 -0.1378 -0.0119 -0.0078 0.0197 -1.603 -1.04 2.643 -0.572 -0.371 0.943 -0.535 -0.347 0.882 6 C 13 -0.0125 0.5302 0.8478 0.5067 0.7343 -0.4517 0.862 -0.4239 0.2778 -0.0036 -0.0021 0.0057 -1.898 -1.143 3.041 -0.677 -0.408 1.085 -0.633 -0.381 1.014 7 H 1 0.0126 -0.5298 0.848 0.5067 0.7345 0.4514 0.862 -0.424 -0.2777 -0.0036 -0.0021 0.0057 -1.898 -1.144 3.042 -0.677 -0.408 1.085 -0.633 -0.381 1.015 8 H 1 -0.0057 -0.5954 0.8034 -0.1973 0.7883 0.5828 0.9803 0.1553 0.122 -0.004 0.001 0.0031 -2.159 0.517 1.642 -0.771 0.185 0.586 -0.72 0.172 0.548 9 H 1 -0.3097 0.9375 0.1585 -0.6572 -0.3316 0.6769 0.6871 0.1055 0.7188 -0.0036 8.0E-4 0.0028 -1.921 0.44 1.48 -0.685 0.157 0.528 -0.641 0.147 0.494 10 H 1 -0.0205 0.3413 0.9397 0.8581 0.4883 -0.1586 -0.513 0.8031 -0.3029 -0.003 -7.0E-4 0.0038 -1.607 -0.396 2.002 -0.573 -0.141 0.714 -0.536 -0.132 0.668 11 H 1 0.0207 -0.3412 0.9398 0.8581 0.4884 0.1584 -0.513 0.8032 0.3029 -0.003 -7.0E-4 0.0038 -1.607 -0.395 2.002 -0.573 -0.141 0.714 -0.536 -0.132 0.668 12 H 1 -0.3098 0.9375 -0.1587 0.657 0.3317 0.677 -0.6873 -0.1055 0.7187 -0.0036 8.0E-4 0.0028 -1.921 0.44 1.481 -0.686 0.157 0.529 -0.641 0.147 0.494 13 H 1 0.0058 0.5952 0.8036 -0.1977 0.7884 -0.5825 0.9802 0.1555 -0.1222 -0.004 0.001 0.0031 -2.16 0.517 1.643 -0.771 0.184 0.586 -0.72 0.172 0.548 14 H 1 -1.0E-4 -1.0E-4 1.0 -0.1823 0.9832 1.0E-4 0.9832 0.1823 2.0E-4 -0.5158 -0.5155 1.0313 -69.221 -69.172 138.393 -24.7 -24.682 49.382 -23.09 -23.073 46.163 15 C 13 -0.1523 0.8537 -0.4981 0.9881 0.1196 -0.097 0.0232 0.5069 0.8617 -0.0692 -0.006 0.0751 -36.898 -3.193 40.091 -13.166 -1.139 14.305 -12.308 -1.065 13.373 16 H 1 1.0E-4 -0.0012 1.0 0.9529 0.3032 3.0E-4 -0.3032 0.9529 0.0012 -0.069 -0.0064 0.0754 -36.819 -3.403 40.222 -13.138 -1.214 14.352 -12.282 -1.135 13.417 17 H 1 -6.90856778e-02 2.52134088e-01 -1.82009480e-05 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 6 6 6 6 6 6 1 1 1 1 1 1 1 1 6 1 1 1 -0.000002244 0.000000140 -0.000000485 -0.000011024 -0.000004298 0.000000497 0.000000596 0.000000641 0.000000001 0.000006799 0.000001307 0.000000283 0.000001930 0.000001668 0.000000467 -0.000000832 0.000000582 -0.000000991 0.000000555 0.000000314 -0.000000580 0.000000520 0.000000534 0.000001048 0.000000112 -0.000001136 0.000000082 0.000000012 0.000000208 -0.000000692 -0.000000370 0.000000227 -0.000000695 -0.000000248 0.000000163 0.000000426 -0.000000077 0.000000301 0.000000862 0.000000076 -0.000001001 -0.000000141 0.000005191 0.000001150 0.000000261 0.000000174 0.000000227 0.000000610 0.000000065 -0.000001603 0.000000512 -0.000001236 0.000000575 -0.000001466 0.000011024 0.000002133 (Enter /opt/g16/c02-avx2/g16/l716.exe) open 1 0 1 -272.880952524914 -272.881282960766 -0.000330435853 -272.881344993846 -0.000062033079 -272.881366322731 -0.000021328885 -272.881384793998 -0.000018471267 -272.881391334560 -0.000006540562 -272.881395458477 -0.000004123918 -272.881396321381 -0.000000862904 -272.881400127387 -0.000003806006 -272.881400361787 -0.000000234400 -272.881400381898 -0.000000020111 -272.881400387207 -0.000000005309 -272.881400389581 -0.000000002374 -272.881400390735 -0.000000001154 -272.881400391269 -0.000000000534 -272.881400391563 -0.000000000295 -272.881400391670 -0.000000000106 -272.881400391704 -0.000000000034 -272.881400391701 0.000000000002 -272.881400392 19 0.7832 2.695383068678e+02 -1.225748190992e+03 3.852670979354e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7832 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.881393850143 -272.881399406694 -0.000005556551 -272.881400007084 -0.000000600390 -272.881402943044 -0.000002935960 -272.881403280486 -0.000000337443 -272.881403369568 -0.000000089082 -272.881403418950 -0.000000049381 -272.881403475523 -0.000000056573 -272.881403514255 -0.000000038732 -272.881403521771 -0.000000007516 -272.881403522259 -0.000000000488 -272.881403522294 -0.000000000034 -272.881403522296 -0.000000000003 -272.881403522 13 0.7844 2.695373244663e+02 -1.225674954294e+03 3.852317711346e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7844 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.881078382951 -272.881550813634 -0.000472430683 -272.881648799430 -0.000097985796 -272.881685856538 -0.000037057108 -272.881721649775 -0.000035793237 -272.881734799891 -0.000013150116 -272.881742050275 -0.000007250384 -272.881743215284 -0.000001165009 -272.881743429477 -0.000000214193 -272.881741558890 0.000001870587 -272.881741691188 -0.000000132298 -272.881741696310 -0.000000005122 -272.881741697255 -0.000000000946 -272.881741697482 -0.000000000227 -272.881741697548 -0.000000000066 -272.881741697568 -0.000000000020 -272.881741697582 -0.000000000014 -272.881741697591 -0.000000000008 -272.881741697593 -0.000000000003 -272.881741697593 0.000000000001 -272.881741698 20 0.7990 2.695233740792e+02 -1.226556510170e+03 3.856867235594e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7990 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.881742534956 -272.881758770861 -0.000016235905 -272.881760766761 -0.000001995900 -272.881761700078 -0.000000933317 -272.881762160991 -0.000000460913 -272.881759431179 0.000002729812 -272.881759667725 -0.000000236546 -272.881759731713 -0.000000063989 -272.881759777500 -0.000000045787 -272.881759829777 -0.000000052277 -272.881759860290 -0.000000030512 -272.881759863172 -0.000000002882 -272.881759863309 -0.000000000137 -272.881759863316 -0.000000000006 -272.881759863317 -0.000000000001 -272.881759863 15 0.8019 2.695214735192e+02 -1.226414480322e+03 3.856178877820e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.8019 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.881763870534 -272.881765840568 -0.000001970034 -272.881762185101 0.000003655467 -272.881762385787 -0.000000200686 -272.881762440656 -0.000000054869 -272.881762475276 -0.000000034620 -272.881762494344 -0.000000019069 -272.881762515918 -0.000000021574 -272.881762522499 -0.000000006581 -272.881762523250 -0.000000000751 -272.881762523342 -0.000000000092 -272.881762523346 -0.000000000004 -272.881762523 12 0.8028 2.695191340993e+02 -1.226346179807e+03 3.855857195856e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.8028 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.881585518712 -272.882346082198 -0.000760563486 -272.882524830113 -0.000178747916 -272.882601173531 -0.000076343418 -272.882685990551 -0.000084817019 -272.882717086595 -0.000031096044 -272.882727356980 -0.000010270386 -272.882728340614 -0.000000983634 -272.882709649676 0.000018690938 -272.882709879833 -0.000000230157 -272.882709893562 -0.000000013729 -272.882709896537 -0.000000002975 -272.882709897762 -0.000000001224 -272.882709898333 -0.000000000572 -272.882709898581 -0.000000000247 -272.882709898776 -0.000000000195 -272.882709898818 -0.000000000042 -272.882709898824 -0.000000000007 -272.882709898824 0.000000000000 -272.882709899 19 0.8260 2.694952963547e+02 -1.227017007334e+03 3.859423503133e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.8260 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.882743748620 -272.882752849884 -0.000009101264 -272.882754207960 -0.000001358076 -272.882754855983 -0.000000648023 -272.882755228822 -0.000000372839 -272.882735315524 0.000019913298 -272.882735618815 -0.000000303291 -272.882735664412 -0.000000045597 -272.882735688921 -0.000000024509 -272.882735708228 -0.000000019307 -272.882735720679 -0.000000012452 -272.882735724882 -0.000000004202 -272.882735725597 -0.000000000715 -272.882735725654 -0.000000000057 -272.882735725665 -0.000000000011 -272.882735725665 0.000000000000 -272.882735726 16 0.8287 2.694901077802e+02 -1.226820126283e+03 3.858482762266e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.8287 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.883070524319 -272.884217352717 -0.001146828398 -272.884513596156 -0.000296243438 -272.884642052121 -0.000128455966 -272.884793022679 -0.000150970558 -272.884836091029 -0.000043068350 -272.884843975777 -0.000007884747 -272.884811058187 0.000032917590 -272.884811294048 -0.000000235861 -272.884811334647 -0.000000040599 -272.884811359925 -0.000000025277 -272.884811372740 -0.000000012815 -272.884811377877 -0.000000005137 -272.884811378485 -0.000000000608 -272.884811378612 -0.000000000127 -272.884811378669 -0.000000000057 -272.884811378696 -0.000000000027 -272.884811378703 -0.000000000008 -272.884811378700 0.000000000003 -272.884811379 19 0.8514 2.694447532719e+02 -1.227112753683e+03 3.860312418699e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.8514 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.884854036817 -272.884855963727 -0.000001926910 -272.884823079580 0.000032884147 -272.884823318943 -0.000000239364 -272.884823438341 -0.000000119398 -272.884823493469 -0.000000055128 -272.884823530768 -0.000000037299 -272.884823547484 -0.000000016716 -272.884823549734 -0.000000002250 -272.884823549898 -0.000000000163 -272.884823549926 -0.000000000028 -272.884823549930 -0.000000000004 -272.884823549931 -0.000000000001 -272.884823550 13 0.8523 2.694420141764e+02 -1.226997130365e+03 3.859756455492e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.8523 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.886357741668 -272.887651773326 -0.001294031658 -272.888008895087 -0.000357121762 -272.888157644499 -0.000148749412 -272.888332409599 -0.000174765100 -272.888370710335 -0.000038300735 -272.888375882406 -0.000005172071 -272.888350641888 0.000025240518 -272.888350831308 -0.000000189420 -272.888350855850 -0.000000024543 -272.888350880926 -0.000000025075 -272.888350889271 -0.000000008345 -272.888350891647 -0.000000002376 -272.888350892477 -0.000000000831 -272.888350892643 -0.000000000166 -272.888350892672 -0.000000000029 -272.888350892685 -0.000000000013 -272.888350892691 -0.000000000006 -272.888350892688 0.000000000003 -272.888350893 19 0.8546 2.693788744467e+02 -1.227108295297e+03 3.860800576409e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.8546 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.891474034250 -272.892718362665 -0.001244328415 -272.893068350598 -0.000349987934 -272.893205509542 -0.000137158944 -272.893370043012 -0.000164533469 -272.893408749620 -0.000038706608 -272.893416812888 -0.000008063268 -272.893418055114 -0.000001242226 -272.893397503372 0.000020551741 -272.893397742108 -0.000000238736 -272.893397779240 -0.000000037132 -272.893397801147 -0.000000021907 -272.893397817591 -0.000000016444 -272.893397822589 -0.000000004998 -272.893397823784 -0.000000001195 -272.893397824225 -0.000000000441 -272.893397824331 -0.000000000106 -272.893397824363 -0.000000000032 -272.893397824365 -0.000000000002 -272.893397824 19 0.8332 2.693088601016e+02 -1.227254860844e+03 3.862070606926e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.8332 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.898123672109 -272.899224529936 -0.001100857827 -272.899516754584 -0.000292224648 -272.899622618316 -0.000105863732 -272.899750616826 -0.000127998510 -272.899788972831 -0.000038356005 -272.899800167469 -0.000011194638 -272.899801888260 -0.000001720791 -272.899776330065 0.000025558195 -272.899776476339 -0.000000146274 -272.899776499490 -0.000000023151 -272.899776514852 -0.000000015361 -272.899776527222 -0.000000012370 -272.899776530749 -0.000000003528 -272.899776531866 -0.000000001117 -272.899776532270 -0.000000000404 -272.899776532328 -0.000000000057 -272.899776532332 -0.000000000005 -272.899776532 18 0.8029 2.692428239861e+02 -1.227550286570e+03 3.864068948420e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.8029 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.905776537320 -272.906691001398 -0.000914464077 -272.906899880599 -0.000208879201 -272.906968797598 -0.000068916999 -272.907048993617 -0.000080196019 -272.907077718208 -0.000028724591 -272.907086673609 -0.000008955401 -272.907087749847 -0.000001076238 -272.907065746526 0.000022003321 -272.907065866113 -0.000000119587 -272.907065873092 -0.000000006980 -272.907065877630 -0.000000004538 -272.907065879000 -0.000000001370 -272.907065879390 -0.000000000389 -272.907065879544 -0.000000000155 -272.907065879618 -0.000000000074 -272.907065879645 -0.000000000027 -272.907065879655 -0.000000000010 -272.907065879653 0.000000000002 -272.907065880 19 0.7794 2.691916822841e+02 -1.228061943767e+03 3.867061185533e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7794 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.913869452260 -272.914611218720 -0.000741766460 -272.914746554058 -0.000135335338 -272.914785476319 -0.000038922261 -272.914824536558 -0.000039060239 -272.914839291954 -0.000014755396 -272.914843785909 -0.000004493955 -272.914813550176 0.000030235734 -272.914813727428 -0.000000177253 -272.914813748880 -0.000000021452 -272.914813763460 -0.000000014579 -272.914813767450 -0.000000003990 -272.914813768755 -0.000000001305 -272.914813769173 -0.000000000418 -272.914813769348 -0.000000000175 -272.914813769431 -0.000000000082 -272.914813769441 -0.000000000010 -272.914813769 17 0.7664 2.691546811903e+02 -1.228804793039e+03 3.871108504779e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7664 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.922030246658 -272.922628793218 -0.000598546560 -272.922713003673 -0.000084210455 -272.922734618959 -0.000021615285 -272.922752252659 -0.000017633701 -272.922758702750 -0.000006450090 -272.922760618699 -0.000001915950 -272.922728965821 0.000031652878 -272.922729151023 -0.000000185202 -272.922729164744 -0.000000013721 -272.922729172857 -0.000000008114 -272.922729174914 -0.000000002057 -272.922729175531 -0.000000000617 -272.922729175737 -0.000000000206 -272.922729175794 -0.000000000057 -272.922729175817 -0.000000000023 -272.922729175820 -0.000000000004 -272.922729176 17 0.7600 2.691335001330e+02 -1.229798489652e+03 3.876292849369e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7600 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.930093794114 -272.930604456703 -0.000510662590 -272.930660503828 -0.000056047125 -272.930673449081 -0.000012945253 -272.930681416037 -0.000007966956 -272.930684197252 -0.000002781215 -272.930651432281 0.000032764972 -272.930651659887 -0.000000227606 -272.930651682323 -0.000000022436 -272.930651698566 -0.000000016243 -272.930651705219 -0.000000006653 -272.930651707267 -0.000000002047 -272.930651707753 -0.000000000487 -272.930651707828 -0.000000000074 -272.930651707836 -0.000000000008 -272.930651707837 -0.000000000001 -272.930651708 16 0.7569 2.691203532506e+02 -1.230977163851e+03 3.882326860659e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7569 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.938032342373 -272.938462882153 -0.000430539780 -272.938500511525 -0.000037629372 -272.938510684965 -0.000010173441 -272.938514412179 -0.000003727214 -272.938515577716 -0.000001165537 -272.938482432388 0.000033145329 -272.938482649006 -0.000000216618 -272.938482662600 -0.000000013595 -272.938482669358 -0.000000006758 -272.938482671855 -0.000000002497 -272.938482672721 -0.000000000866 -272.938482672961 -0.000000000240 -272.938482672987 -0.000000000026 -272.938482672990 -0.000000000004 -272.938482673 15 0.7554 2.691227178420e+02 -1.232390131206e+03 3.889419074082e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7554 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.945713746273 -272.946124203178 -0.000410456906 -272.946153668561 -0.000029465383 -272.946162203432 -0.000008534871 -272.946164077333 -0.000001873902 -272.946130109067 0.000033968267 -272.946130408042 -0.000000298976 -272.946130450271 -0.000000042228 -272.946130476629 -0.000000026359 -272.946130488385 -0.000000011756 -272.946130490636 -0.000000002251 -272.946130490865 -0.000000000229 -272.946130490877 -0.000000000012 -272.946130490878 -0.000000000001 -272.946130491 14 0.7546 2.691250189125e+02 -1.233904599582e+03 3.896994257526e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7546 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.953157586099 -272.953488832279 -0.000331246179 -272.953509542473 -0.000020710194 -272.953518982153 -0.000009439680 -272.953519919715 -0.000000937562 -272.953481909367 0.000038010348 -272.953482188562 -0.000000279195 -272.953482214335 -0.000000025773 -272.953482223062 -0.000000008727 -272.953482227545 -0.000000004483 -272.953482228436 -0.000000000891 -272.953482228577 -0.000000000141 -272.953482228583 -0.000000000006 -272.953482228585 -0.000000000002 -272.953482229 14 0.7542 2.691546290500e+02 -1.235734944741e+03 3.905975915992e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7542 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.953531174551 -272.953535356589 -0.000004182038 -272.953497772879 0.000037583709 -272.953498010845 -0.000000237966 -272.953498185153 -0.000000174309 -272.953498198432 -0.000000013278 -272.953498199314 -0.000000000882 -272.953498199417 -0.000000000103 -272.953498199430 -0.000000000014 -272.953498199434 -0.000000000004 -272.953498199 10 0.7542 2.691454559270e+02 -1.235671925990e+03 3.905712448237e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7542 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.960133880320 -272.960474045340 -0.000340165020 -272.960492493942 -0.000018448602 -272.960501967200 -0.000009473258 -272.960502535096 -0.000000567896 -272.960459812908 0.000042722188 -272.960460084822 -0.000000271913 -272.960460101941 -0.000000017119 -272.960460109758 -0.000000007817 -272.960460112021 -0.000000002263 -272.960460112497 -0.000000000476 -272.960460112581 -0.000000000084 -272.960460112585 -0.000000000004 -272.960460113 13 0.7539 2.691688400876e+02 -1.237533669499e+03 3.914867924813e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7539 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.966619910356 -272.966897848861 -0.000277938506 -272.966912745979 -0.000014897118 -272.966922550629 -0.000009804650 -272.966877138996 0.000045411633 -272.966877443103 -0.000000304107 -272.966877474141 -0.000000031038 -272.966877493519 -0.000000019377 -272.966877496268 -0.000000002750 -272.966877497132 -0.000000000864 -272.966877497226 -0.000000000094 -272.966877497232 -0.000000000006 -272.966877497 12 0.7538 2.692166792670e+02 -1.239692659860e+03 3.925354700904e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7538 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.966929356545 -272.966932498847 -0.000003142301 -272.966887544989 0.000044953857 -272.966887802056 -0.000000257067 -272.966887896799 -0.000000094743 -272.966887910650 -0.000000013851 -272.966887911201 -0.000000000551 -272.966887911290 -0.000000000089 -272.966887911299 -0.000000000009 -272.966887911301 -0.000000000002 -272.966887911 10 0.7538 2.692092326575e+02 -1.239642692556e+03 3.925146536324e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7538 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.972346694809 -272.972638324324 -0.000291629515 -272.972652853826 -0.000014529503 -272.972663682539 -0.000010828713 -272.972617528194 0.000046154346 -272.972617809421 -0.000000281227 -272.972617827886 -0.000000018465 -272.972617841202 -0.000000013317 -272.972617842613 -0.000000001410 -272.972617842961 -0.000000000348 -272.972617843019 -0.000000000058 -272.972617843024 -0.000000000005 -272.972617843 12 0.7537 2.692512426137e+02 -1.241820199890e+03 3.935744677634e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7537 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.972667664187 -272.972670723330 -0.000003059143 -272.972625040069 0.000045683261 -272.972625304123 -0.000000264054 -272.972625355719 -0.000000051596 -272.972625368961 -0.000000013242 -272.972625369469 -0.000000000508 -272.972625369621 -0.000000000152 -272.972625369647 -0.000000000026 -272.972625369650 -0.000000000003 -272.972625369653 -0.000000000004 -272.972625370 11 0.7537 2.692594667694e+02 -1.241905201083e+03 3.936121595854e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7537 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.977299835191 -272.977556149363 -0.000256314173 -272.977569803272 -0.000013653909 -272.977580622695 -0.000010819422 -272.977534677389 0.000045945306 -272.977534939287 -0.000000261899 -272.977534952473 -0.000000013186 -272.977534962817 -0.000000010345 -272.977534963438 -0.000000000620 -272.977534963588 -0.000000000150 -272.977534963614 -0.000000000026 -272.977534963617 -0.000000000003 -272.977534964 12 0.7536 2.693139472482e+02 -1.244255860965e+03 3.947502363816e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7536 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.981320690981 -272.981529688054 -0.000208997073 -272.981542371109 -0.000012683056 -272.981552501406 -0.000010130296 -272.981509803169 0.000042698237 -272.981510050006 -0.000000246837 -272.981510061284 -0.000000011279 -272.981510070044 -0.000000008760 -272.981510070531 -0.000000000487 -272.981510070650 -0.000000000118 -272.981510070677 -0.000000000028 -272.981510070679 -0.000000000001 -272.981510071 12 0.7535 2.693829924469e+02 -1.246802072811e+03 3.959767592180e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7535 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.981547461337 -272.981550496714 -0.000003035378 -272.981508214320 0.000042282395 -272.981508461826 -0.000000247506 -272.981508514308 -0.000000052482 -272.981508525795 -0.000000011488 -272.981508526136 -0.000000000340 -272.981508526209 -0.000000000073 -272.981508526214 -0.000000000005 -272.981508526217 -0.000000000002 -272.981508526 10 0.7535 2.693767181305e+02 -1.246761013992e+03 3.959597256801e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7535 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.984299671677 -272.984495556280 -0.000195884604 -272.984507343773 -0.000011787493 -272.984517290464 -0.000009946690 -272.984478728939 0.000038561524 -272.984478971737 -0.000000242798 -272.984478986311 -0.000000014574 -272.984478995849 -0.000000009538 -272.984478996921 -0.000000001072 -272.984478997216 -0.000000000295 -272.984478997272 -0.000000000055 -272.984478997278 -0.000000000006 -272.984478997 12 0.7535 2.694590338481e+02 -1.249424717996e+03 3.972369565270e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7535 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.984518076072 -272.984529578105 -0.000011502033 -272.984491895215 0.000037682890 -272.984492200079 -0.000000304864 -272.984492342550 -0.000000142471 -272.984492351179 -0.000000008629 -272.984492352037 -0.000000000859 -272.984492352178 -0.000000000141 -272.984492352195 -0.000000000017 -272.984492352200 -0.000000000005 -272.984492352198 0.000000000002 -272.984492352 11 0.7535 2.694472146814e+02 -1.249325449701e+03 3.971940184512e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7535 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.984516562122 -272.984524638022 -0.000008075900 -272.984486465551 0.000038172471 -272.984486739752 -0.000000274200 -272.984486835358 -0.000000095606 -272.984486845124 -0.000000009766 -272.984486845866 -0.000000000742 -272.984486846033 -0.000000000167 -272.984486846057 -0.000000000025 -272.984486846063 -0.000000000006 -272.984486846064 -0.000000000001 -272.984486846 11 0.7535 2.694570787769e+02 -1.249418907399e+03 3.972351249301e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7535 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.984525635368 -272.984532652079 -0.000007016711 -272.984494699090 0.000037952989 -272.984494966138 -0.000000267048 -272.984495043195 -0.000000077057 -272.984495053041 -0.000000009846 -272.984495053675 -0.000000000634 -272.984495053807 -0.000000000132 -272.984495053823 -0.000000000016 -272.984495053827 -0.000000000004 -272.984495054 10 0.7535 2.694481145975e+02 -1.249334950100e+03 3.971982571909e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7535 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.984523755764 -272.984528914744 -0.000005158980 -272.984490691433 0.000038223311 -272.984490942549 -0.000000251116 -272.984491002186 -0.000000059638 -272.984491012541 -0.000000010354 -272.984491013078 -0.000000000537 -272.984491013219 -0.000000000141 -272.984491013239 -0.000000000021 -272.984491013242 -0.000000000002 -272.984491013244 -0.000000000002 -272.984491013 11 0.7535 2.694561131891e+02 -1.249411064085e+03 3.972317444767e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7535 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.984529662251 -272.984534351217 -0.000004688965 -272.984496264026 0.000038087190 -272.984496512513 -0.000000248487 -272.984496561331 -0.000000048818 -272.984496571593 -0.000000010262 -272.984496572055 -0.000000000462 -272.984496572166 -0.000000000111 -272.984496572183 -0.000000000016 -272.984496572183 0.000000000000 -272.984496572 10 0.7535 2.694488438140e+02 -1.249342348345e+03 3.972015389004e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7535 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.984527920752 -272.984531412073 -0.000003491321 -272.984493147918 0.000038264155 -272.984493385456 -0.000000237538 -272.984493424115 -0.000000038659 -272.984493434586 -0.000000010471 -272.984493435000 -0.000000000414 -272.984493435120 -0.000000000120 -272.984493435138 -0.000000000018 -272.984493435140 -0.000000000002 -272.984493435 10 0.7535 2.694554097188e+02 -1.249405091068e+03 3.972291549337e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7535 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.984532086260 -272.984535373788 -0.000003287528 -272.984497208162 0.000038165626 -272.984497445404 -0.000000237242 -272.984497477650 -0.000000032246 -272.984497487804 -0.000000010154 -272.984497488163 -0.000000000359 -272.984497488260 -0.000000000097 -272.984497488274 -0.000000000014 -272.984497488276 -0.000000000003 -272.984497488 10 0.7535 2.694494017326e+02 -1.249347975446e+03 3.972040333293e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7535 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.984530522050 -272.984532989302 -0.000002467252 -272.984494697182 0.000038292120 -272.984494926275 -0.000000229093 -272.984494952220 -0.000000025944 -272.984494962309 -0.000000010089 -272.984494962642 -0.000000000333 -272.984494962748 -0.000000000106 -272.984494962764 -0.000000000016 -272.984494962766 -0.000000000001 -272.984494963 10 0.7535 2.694548696865e+02 -1.249400385454e+03 3.972271067611e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7535 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.984533622166 -272.984536014732 -0.000002392566 -272.984497801221 0.000038213511 -272.984498031233 -0.000000230012 -272.984498053369 -0.000000022136 -272.984498062943 -0.000000009574 -272.984498063237 -0.000000000295 -272.984498063326 -0.000000000088 -272.984498063336 -0.000000000010 -272.984498063339 -0.000000000003 -272.984498063 10 0.7535 2.694498425642e+02 -1.249352387931e+03 3.972059875169e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7535 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986193642533 -272.986442164243 -0.000248521710 -272.986456921133 -0.000014756890 -272.986468439952 -0.000011518818 -272.986433311670 0.000035128282 -272.986433550958 -0.000000239288 -272.986433567824 -0.000000016866 -272.986433577013 -0.000000009189 -272.986433578527 -0.000000001514 -272.986433578906 -0.000000000379 -272.986433578969 -0.000000000063 -272.986433578977 -0.000000000008 -272.986433579 12 0.7534 2.695115953142e+02 -1.251726198826e+03 3.983495975793e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986391551085 -272.986441285489 -0.000049734404 -272.986443589370 -0.000002303881 -272.986406803005 0.000036786365 -272.986407023585 -0.000000220580 -272.986407039809 -0.000000016224 -272.986407054136 -0.000000014327 -272.986407054866 -0.000000000730 -272.986407055019 -0.000000000153 -272.986407055051 -0.000000000031 -272.986407055056 -0.000000000005 -272.986407055 11 0.7534 2.695333400931e+02 -1.251905965808e+03 3.984271402665e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986385885028 -272.986445693065 -0.000059808038 -272.986448608467 -0.000002915402 -272.986413744012 0.000034864455 -272.986413983503 -0.000000239490 -272.986413998009 -0.000000014506 -272.986414009902 -0.000000011893 -272.986414010668 -0.000000000766 -272.986414010831 -0.000000000162 -272.986414010866 -0.000000000035 -272.986414010868 -0.000000000002 -272.986414011 11 0.7534 2.695098024475e+02 -1.251698293710e+03 3.983367026226e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986339048451 -272.986412487360 -0.000073438909 -272.986415837065 -0.000003349704 -272.986379198152 0.000036638913 -272.986379427438 -0.000000229286 -272.986379450188 -0.000000022750 -272.986379466362 -0.000000016174 -272.986379467337 -0.000000000976 -272.986379467552 -0.000000000214 -272.986379467592 -0.000000000041 -272.986379467598 -0.000000000006 -272.986379468 11 0.7534 2.695352867733e+02 -1.251910571004e+03 3.984283268765e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986356494451 -272.986435131972 -0.000078637521 -272.986438946634 -0.000003814662 -272.986404247035 0.000034699599 -272.986404497363 -0.000000250328 -272.986404516216 -0.000000018853 -272.986404530342 -0.000000014125 -272.986404531317 -0.000000000976 -272.986404531538 -0.000000000220 -272.986404531580 -0.000000000042 -272.986404531585 -0.000000000005 -272.986404532 11 0.7534 2.695085366135e+02 -1.251683395993e+03 3.983300111326e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986316012127 -272.986400131103 -0.000084118976 -272.986404005732 -0.000003874629 -272.986367416351 0.000036589381 -272.986367651034 -0.000000234684 -272.986367677554 -0.000000026519 -272.986367694584 -0.000000017031 -272.986367695729 -0.000000001144 -272.986367695987 -0.000000000259 -272.986367696033 -0.000000000046 -272.986367696036 -0.000000000002 -272.986367696 11 0.7534 2.695359126848e+02 -1.251912207813e+03 3.984287849192e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986345713698 -272.986431437519 -0.000085723821 -272.986435593270 -0.000004155751 -272.986400914792 0.000034678478 -272.986401169715 -0.000000254923 -272.986401190494 -0.000000020780 -272.986401205401 -0.000000014907 -272.986401206471 -0.000000001070 -272.986401206719 -0.000000000247 -272.986401206761 -0.000000000042 -272.986401206769 -0.000000000008 -272.986401207 11 0.7534 2.695080775456e+02 -1.251677861601e+03 3.983275273625e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986309176272 -272.986396461957 -0.000087285686 -272.986400504785 -0.000004042828 -272.986363951017 0.000036553768 -272.986364188085 -0.000000237068 -272.986364216047 -0.000000027962 -272.986364233371 -0.000000017324 -272.986364234592 -0.000000001221 -272.986364234870 -0.000000000278 -272.986364234924 -0.000000000054 -272.986364234927 -0.000000000003 -272.986364235 11 0.7534 2.695360469700e+02 -1.251912777261e+03 3.984289850849e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342519048 -272.986430202539 -0.000087683491 -272.986434467246 -0.000004264707 -272.986399745795 0.000034721451 -272.986400002689 -0.000000256894 -272.986400024200 -0.000000021511 -272.986400039331 -0.000000015130 -272.986400040438 -0.000000001107 -272.986400040699 -0.000000000261 -272.986400040748 -0.000000000049 -272.986400040752 -0.000000000004 -272.986400041 11 0.7534 2.695079478834e+02 -1.251676053499e+03 3.983267102154e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986307534589 -272.986395580297 -0.000088045708 -272.986399667673 -0.000004087376 -272.986363129952 0.000036537720 -272.986363368267 -0.000000238315 -272.986363396854 -0.000000028587 -272.986363414296 -0.000000017442 -272.986363415558 -0.000000001262 -272.986363415844 -0.000000000286 -272.986363415903 -0.000000000059 -272.986363415907 -0.000000000004 -272.986363416 11 0.7534 2.695360409816e+02 -1.251912991452e+03 3.984290873136e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986341660083 -272.986429729203 -0.000088069121 -272.986434019534 -0.000004290331 -272.986399250284 0.000034769250 -272.986399508169 -0.000000257885 -272.986399530001 -0.000000021833 -272.986399545185 -0.000000015184 -272.986399546315 -0.000000001130 -272.986399546585 -0.000000000270 -272.986399546633 -0.000000000047 -272.986399546637 -0.000000000004 -272.986399547 11 0.7534 2.695079243906e+02 -1.251675467406e+03 3.983264393183e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986307404645 -272.986395502256 -0.000088097611 -272.986399600739 -0.000004098484 -272.986363089793 0.000036510946 -272.986363328849 -0.000000239056 -272.986363357784 -0.000000028935 -272.986363375275 -0.000000017491 -272.986363376561 -0.000000001287 -272.986363376857 -0.000000000296 -272.986363376915 -0.000000000058 -272.986363376920 -0.000000000005 -272.986363377 11 0.7534 2.695359949782e+02 -1.251913019456e+03 3.984291205542e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986341503819 -272.986429510218 -0.000088006400 -272.986433810536 -0.000004300317 -272.986398998665 0.000034811870 -272.986399257140 -0.000000258475 -272.986399279148 -0.000000022008 -272.986399294334 -0.000000015187 -272.986399295473 -0.000000001139 -272.986399295749 -0.000000000276 -272.986399295799 -0.000000000050 -272.986399295804 -0.000000000006 -272.986399296 11 0.7534 2.695079353572e+02 -1.251675313646e+03 3.983263625439e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986307740282 -272.986395695505 -0.000087955224 -272.986399790702 -0.000004095197 -272.986363287816 0.000036502886 -272.986363527376 -0.000000239559 -272.986363556522 -0.000000029146 -272.986363574040 -0.000000017518 -272.986363575343 -0.000000001303 -272.986363575643 -0.000000000300 -272.986363575700 -0.000000000058 -272.986363575705 -0.000000000005 -272.986363576 11 0.7534 2.695359397445e+02 -1.251912950634e+03 3.984291120871e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986341598734 -272.986429434129 -0.000087835395 -272.986433734769 -0.000004300640 -272.986398857755 0.000034877014 -272.986399116619 -0.000000258864 -272.986399138734 -0.000000022114 -272.986399153905 -0.000000015171 -272.986399155050 -0.000000001146 -272.986399155330 -0.000000000280 -272.986399155382 -0.000000000051 -272.986399155386 -0.000000000005 -272.986399155 11 0.7534 2.695079572789e+02 -1.251675330818e+03 3.983263633856e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986308202607 -272.986395961339 -0.000087758733 -272.986400053479 -0.000004092140 -272.986363548671 0.000036504808 -272.986363788574 -0.000000239903 -272.986363817867 -0.000000029293 -272.986363835402 -0.000000017534 -272.986363836712 -0.000000001311 -272.986363837015 -0.000000000302 -272.986363837075 -0.000000000061 -272.986363837079 -0.000000000004 -272.986363837 11 0.7534 2.695358864243e+02 -1.251912840884e+03 3.984290832945e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986341762573 -272.986429381013 -0.000087618440 -272.986433675732 -0.000004294719 -272.986398775727 0.000034900005 -272.986399034851 -0.000000259124 -272.986399057034 -0.000000022183 -272.986399072187 -0.000000015153 -272.986399073341 -0.000000001154 -272.986399073622 -0.000000000281 -272.986399073674 -0.000000000052 -272.986399073678 -0.000000000004 -272.986399074 11 0.7534 2.695079813565e+02 -1.251675415959e+03 3.983263958224e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986308658088 -272.986396220636 -0.000087562548 -272.986400306125 -0.000004085489 -272.986363807606 0.000036498519 -272.986364047770 -0.000000240164 -272.986364077164 -0.000000029394 -272.986364094698 -0.000000017534 -272.986364096015 -0.000000001317 -272.986364096325 -0.000000000309 -272.986364096383 -0.000000000058 -272.986364096390 -0.000000000007 -272.986364096 11 0.7534 2.695358391661e+02 -1.251912721756e+03 3.984290473344e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986341940192 -272.986429359217 -0.000087419025 -272.986433644832 -0.000004285615 -272.986398727388 0.000034917444 -272.986398986696 -0.000000259309 -272.986399008927 -0.000000022230 -272.986399024062 -0.000000015136 -272.986399025216 -0.000000001154 -272.986399025499 -0.000000000283 -272.986399025550 -0.000000000051 -272.986399025558 -0.000000000009 -272.986399026 11 0.7534 2.695080040121e+02 -1.251675522564e+03 3.983264389392e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986309073446 -272.986396461561 -0.000087388115 -272.986400541431 -0.000004079870 -272.986364039963 0.000036501468 -272.986364280340 -0.000000240377 -272.986364309809 -0.000000029469 -272.986364327349 -0.000000017540 -272.986364328669 -0.000000001320 -272.986364328982 -0.000000000313 -272.986364329041 -0.000000000059 -272.986364329045 -0.000000000005 -272.986364329 11 0.7534 2.695357991318e+02 -1.251912609139e+03 3.984290112735e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342105811 -272.986429347603 -0.000087241793 -272.986433627105 -0.000004279501 -272.986398698851 0.000034928253 -272.986398958281 -0.000000259430 -272.986398980544 -0.000000022262 -272.986398995663 -0.000000015120 -272.986398996817 -0.000000001154 -272.986398997105 -0.000000000288 -272.986398997153 -0.000000000048 -272.986398997157 -0.000000000004 -272.986398997 11 0.7534 2.695080238791e+02 -1.251675628778e+03 3.983264828017e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986309422895 -272.986396663474 -0.000087240579 -272.986400734260 -0.000004070786 -272.986364238163 0.000036496096 -272.986364478676 -0.000000240513 -272.986364508194 -0.000000029518 -272.986364525734 -0.000000017540 -272.986364527058 -0.000000001324 -272.986364527372 -0.000000000313 -272.986364527431 -0.000000000059 -272.986364527436 -0.000000000006 -272.986364527 11 0.7534 2.695357661367e+02 -1.251912509851e+03 3.984289784532e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342260678 -272.986429356604 -0.000087095926 -272.986433630488 -0.000004273884 -272.986398682001 0.000034948487 -272.986398941542 -0.000000259540 -272.986398963827 -0.000000022285 -272.986398978934 -0.000000015107 -272.986398980090 -0.000000001156 -272.986398980375 -0.000000000285 -272.986398980429 -0.000000000054 -272.986398980435 -0.000000000006 -272.986398980 11 0.7534 2.695080406208e+02 -1.251675724922e+03 3.983265229208e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986309716462 -272.986396831107 -0.000087114644 -272.986400893647 -0.000004062540 -272.986364402171 0.000036491476 -272.986364642785 -0.000000240614 -272.986364672343 -0.000000029558 -272.986364689882 -0.000000017539 -272.986364691209 -0.000000001327 -272.986364691523 -0.000000000314 -272.986364691581 -0.000000000059 -272.986364691587 -0.000000000006 -272.986364692 11 0.7534 2.695357394282e+02 -1.251912425818e+03 3.984289501305e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342382653 -272.986429358359 -0.000086975706 -272.986433627501 -0.000004269142 -272.986398672120 0.000034955380 -272.986398931726 -0.000000259606 -272.986398954026 -0.000000022300 -272.986398969120 -0.000000015094 -272.986398970280 -0.000000001159 -272.986398970565 -0.000000000286 -272.986398970615 -0.000000000049 -272.986398970622 -0.000000000008 -272.986398971 11 0.7534 2.695080543803e+02 -1.251675807558e+03 3.983265576135e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986309952185 -272.986396966116 -0.000087013931 -272.986401025025 -0.000004058909 -272.986364535266 0.000036489759 -272.986364775961 -0.000000240695 -272.986364805546 -0.000000029584 -272.986364823084 -0.000000017539 -272.986364824412 -0.000000001328 -272.986364824726 -0.000000000314 -272.986364824787 -0.000000000060 -272.986364824791 -0.000000000005 -272.986364825 11 0.7534 2.695357180734e+02 -1.251912356520e+03 3.984289264737e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342485214 -272.986429361840 -0.000086876626 -272.986433628235 -0.000004266395 -272.986398666341 0.000034961894 -272.986398925995 -0.000000259654 -272.986398948306 -0.000000022311 -272.986398963391 -0.000000015085 -272.986398964548 -0.000000001157 -272.986398964837 -0.000000000289 -272.986398964887 -0.000000000050 -272.986398964892 -0.000000000005 -272.986398965 11 0.7534 2.695080655012e+02 -1.251675876374e+03 3.983265866168e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310142428 -272.986397075378 -0.000086932950 -272.986401130649 -0.000004055272 -272.986364641863 0.000036488786 -272.986364882614 -0.000000240751 -272.986364912222 -0.000000029608 -272.986364929757 -0.000000017535 -272.986364931089 -0.000000001331 -272.986364931407 -0.000000000318 -272.986364931465 -0.000000000058 -272.986364931471 -0.000000000006 -272.986364931 11 0.7534 2.695357011467e+02 -1.251912300360e+03 3.984289071318e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342569341 -272.986429368072 -0.000086798732 -272.986433632082 -0.000004264009 -272.986398662979 0.000034969103 -272.986398922670 -0.000000259690 -272.986398944992 -0.000000022323 -272.986398960070 -0.000000015077 -272.986398961226 -0.000000001157 -272.986398961516 -0.000000000290 -272.986398961565 -0.000000000049 -272.986398961571 -0.000000000005 -272.986398962 11 0.7534 2.695080743857e+02 -1.251675932508e+03 3.983266103379e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310292850 -272.986397162809 -0.000086869960 -272.986401215599 -0.000004052790 -272.986364726450 0.000036489149 -272.986364967247 -0.000000240796 -272.986364996871 -0.000000029625 -272.986365014406 -0.000000017534 -272.986365015738 -0.000000001333 -272.986365016052 -0.000000000314 -272.986365016113 -0.000000000061 -272.986365016119 -0.000000000006 -272.986365016 11 0.7534 2.695356878133e+02 -1.251912255394e+03 3.984288915463e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342636686 -272.986429373815 -0.000086737129 -272.986433635974 -0.000004262159 -272.986398661045 0.000034974929 -272.986398920764 -0.000000259719 -272.986398943094 -0.000000022329 -272.986398958161 -0.000000015068 -272.986398959320 -0.000000001158 -272.986398959609 -0.000000000289 -272.986398959660 -0.000000000051 -272.986398959666 -0.000000000005 -272.986398960 11 0.7534 2.695080814252e+02 -1.251675977656e+03 3.983266294517e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310413647 -272.986397232989 -0.000086819342 -272.986401284209 -0.000004051220 -272.986364793131 0.000036491079 -272.986365033964 -0.000000240833 -272.986365063599 -0.000000029636 -272.986365081132 -0.000000017533 -272.986365082464 -0.000000001332 -272.986365082780 -0.000000000316 -272.986365082840 -0.000000000060 -272.986365082843 -0.000000000003 -272.986365083 11 0.7534 2.695356773576e+02 -1.251912219696e+03 3.984288791148e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342689986 -272.986429378688 -0.000086688703 -272.986433641028 -0.000004262339 -272.986398659940 0.000034981087 -272.986398919684 -0.000000259744 -272.986398942016 -0.000000022332 -272.986398957081 -0.000000015065 -272.986398958238 -0.000000001156 -272.986398958529 -0.000000000292 -272.986398958579 -0.000000000050 -272.986398958584 -0.000000000005 -272.986398959 11 0.7534 2.695080869699e+02 -1.251676013609e+03 3.983266446936e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310506001 -272.986397286129 -0.000086780128 -272.986401336992 -0.000004050864 -272.986364845446 0.000036491546 -272.986365086302 -0.000000240856 -272.986365115948 -0.000000029645 -272.986365133477 -0.000000017529 -272.986365134811 -0.000000001335 -272.986365135127 -0.000000000315 -272.986365135188 -0.000000000061 -272.986365135194 -0.000000000006 -272.986365135 11 0.7534 2.695356691856e+02 -1.251912191528e+03 3.984288692700e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342733042 -272.986429382470 -0.000086649428 -272.986433644163 -0.000004261693 -272.986398659324 0.000034984839 -272.986398919083 -0.000000259759 -272.986398941417 -0.000000022334 -272.986398956479 -0.000000015062 -272.986398957636 -0.000000001158 -272.986398957926 -0.000000000290 -272.986398957979 -0.000000000053 -272.986398957984 -0.000000000005 -272.986398958 11 0.7534 2.695080913185e+02 -1.251676042042e+03 3.983266567589e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310578871 -272.986397326318 -0.000086747447 -272.986401375402 -0.000004049083 -272.986364886346 0.000036489055 -272.986365127220 -0.000000240874 -272.986365156872 -0.000000029652 -272.986365174402 -0.000000017530 -272.986365175736 -0.000000001334 -272.986365176055 -0.000000000319 -272.986365176113 -0.000000000058 -272.986365176120 -0.000000000007 -272.986365176 11 0.7534 2.695356628134e+02 -1.251912169395e+03 3.984288615126e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342766019 -272.986429384641 -0.000086618622 -272.986433645313 -0.000004260672 -272.986398658983 0.000034986330 -272.986398918755 -0.000000259772 -272.986398941096 -0.000000022341 -272.986398956153 -0.000000015057 -272.986398957308 -0.000000001155 -272.986398957602 -0.000000000294 -272.986398957652 -0.000000000050 -272.986398957656 -0.000000000004 -272.986398958 11 0.7534 2.695080947186e+02 -1.251676064414e+03 3.983266662597e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310635797 -272.986397359507 -0.000086723710 -272.986401407329 -0.000004047822 -272.986364918240 0.000036489089 -272.986365159128 -0.000000240889 -272.986365188784 -0.000000029656 -272.986365206314 -0.000000017530 -272.986365207646 -0.000000001332 -272.986365207963 -0.000000000317 -272.986365208025 -0.000000000062 -272.986365208030 -0.000000000005 -272.986365208 11 0.7534 2.695356578529e+02 -1.251912152056e+03 3.984288554211e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342792072 -272.986429387667 -0.000086595594 -272.986433647136 -0.000004259470 -272.986398658805 0.000034988331 -272.986398918586 -0.000000259780 -272.986398940924 -0.000000022339 -272.986398955980 -0.000000015056 -272.986398957139 -0.000000001159 -272.986398957431 -0.000000000291 -272.986398957482 -0.000000000052 -272.986398957487 -0.000000000005 -272.986398957 11 0.7534 2.695080973712e+02 -1.251676081956e+03 3.983266737135e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310680060 -272.986397384351 -0.000086704291 -272.986401431275 -0.000004046924 -272.986364943061 0.000036488215 -272.986365183963 -0.000000240902 -272.986365213624 -0.000000029661 -272.986365231153 -0.000000017529 -272.986365232486 -0.000000001333 -272.986365232803 -0.000000000316 -272.986365232864 -0.000000000061 -272.986365232872 -0.000000000008 -272.986365233 11 0.7534 2.695356539956e+02 -1.251912138497e+03 3.984288506478e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342811594 -272.986429389635 -0.000086578040 -272.986433648229 -0.000004258595 -272.986398658718 0.000034989512 -272.986398918502 -0.000000259784 -272.986398940846 -0.000000022345 -272.986398955898 -0.000000015052 -272.986398957057 -0.000000001159 -272.986398957349 -0.000000000292 -272.986398957399 -0.000000000050 -272.986398957406 -0.000000000007 -272.986398957 11 0.7534 2.695080994379e+02 -1.251676095678e+03 3.983266795473e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310714534 -272.986397404349 -0.000086689815 -272.986401450811 -0.000004046462 -272.986364962362 0.000036488449 -272.986365203269 -0.000000240907 -272.986365232934 -0.000000029665 -272.986365250462 -0.000000017528 -272.986365251795 -0.000000001333 -272.986365252114 -0.000000000319 -272.986365252174 -0.000000000060 -272.986365252180 -0.000000000005 -272.986365252 11 0.7534 2.695356509980e+02 -1.251912127905e+03 3.984288469116e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342827203 -272.986429391378 -0.000086564175 -272.986433649199 -0.000004257821 -272.986398658674 0.000034990525 -272.986398918467 -0.000000259793 -272.986398940810 -0.000000022343 -272.986398955862 -0.000000015052 -272.986398957020 -0.000000001159 -272.986398957313 -0.000000000293 -272.986398957364 -0.000000000051 -272.986398957369 -0.000000000005 -272.986398957 11 0.7534 2.695081010466e+02 -1.251676106398e+03 3.983266841065e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310741249 -272.986397419439 -0.000086678190 -272.986401465425 -0.000004045986 -272.986364977346 0.000036488079 -272.986365218264 -0.000000240918 -272.986365247933 -0.000000029669 -272.986365265461 -0.000000017528 -272.986365266794 -0.000000001333 -272.986365267112 -0.000000000319 -272.986365267172 -0.000000000060 -272.986365267177 -0.000000000005 -272.986365267 11 0.7534 2.695356486689e+02 -1.251912119631e+03 3.984288439874e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342839321 -272.986429391790 -0.000086552469 -272.986433649061 -0.000004257271 -272.986398658660 0.000034990401 -272.986398918457 -0.000000259797 -272.986398940798 -0.000000022341 -272.986398955853 -0.000000015055 -272.986398957009 -0.000000001156 -272.986398957299 -0.000000000290 -272.986398957349 -0.000000000050 -272.986398957355 -0.000000000006 -272.986398957 11 0.7534 2.695081022987e+02 -1.251676114768e+03 3.983266876673e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310761952 -272.986397431035 -0.000086669083 -272.986401476704 -0.000004045669 -272.986364988987 0.000036487717 -272.986365229908 -0.000000240921 -272.986365259578 -0.000000029670 -272.986365277106 -0.000000017528 -272.986365278438 -0.000000001332 -272.986365278756 -0.000000000318 -272.986365278817 -0.000000000062 -272.986365278823 -0.000000000006 -272.986365279 11 0.7534 2.695356468588e+02 -1.251912113163e+03 3.984288416968e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342849254 -272.986429393281 -0.000086544027 -272.986433650524 -0.000004257242 -272.986398658655 0.000034991869 -272.986398918454 -0.000000259799 -272.986398940800 -0.000000022347 -272.986398955849 -0.000000015049 -272.986398957008 -0.000000001159 -272.986398957298 -0.000000000290 -272.986398957348 -0.000000000050 -272.986398957356 -0.000000000008 -272.986398957 11 0.7534 2.695081032734e+02 -1.251676121305e+03 3.983266904491e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310778059 -272.986397440266 -0.000086662207 -272.986401485347 -0.000004045081 -272.986364998023 0.000036487324 -272.986365238947 -0.000000240924 -272.986365268621 -0.000000029674 -272.986365286147 -0.000000017527 -272.986365287479 -0.000000001332 -272.986365287800 -0.000000000321 -272.986365287861 -0.000000000061 -272.986365287866 -0.000000000004 -272.986365288 11 0.7534 2.695356454512e+02 -1.251912108100e+03 3.984288398993e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342856560 -272.986429394694 -0.000086538134 -272.986433651797 -0.000004257103 -272.986398658657 0.000034993140 -272.986398918460 -0.000000259803 -272.986398940807 -0.000000022347 -272.986398955854 -0.000000015047 -272.986398957013 -0.000000001159 -272.986398957305 -0.000000000291 -272.986398957357 -0.000000000052 -272.986398957364 -0.000000000007 -272.986398957 11 0.7534 2.695081040330e+02 -1.251676126415e+03 3.983266926247e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310790450 -272.986397447172 -0.000086656722 -272.986401491833 -0.000004044662 -272.986365005041 0.000036486793 -272.986365245971 -0.000000240930 -272.986365275642 -0.000000029671 -272.986365293168 -0.000000017527 -272.986365294503 -0.000000001335 -272.986365294822 -0.000000000318 -272.986365294883 -0.000000000061 -272.986365294888 -0.000000000006 -272.986365295 11 0.7534 2.695356443552e+02 -1.251912104127e+03 3.984288384846e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342862484 -272.986429395520 -0.000086533036 -272.986433652294 -0.000004256774 -272.986398658663 0.000034993630 -272.986398918467 -0.000000259803 -272.986398940810 -0.000000022343 -272.986398955860 -0.000000015050 -272.986398957021 -0.000000001161 -272.986398957308 -0.000000000287 -272.986398957362 -0.000000000053 -272.986398957367 -0.000000000006 -272.986398957 11 0.7534 2.695081046256e+02 -1.251676130417e+03 3.983266943293e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310800167 -272.986397452816 -0.000086652649 -272.986401497200 -0.000004044384 -272.986365010494 0.000036486705 -272.986365251427 -0.000000240932 -272.986365281098 -0.000000029672 -272.986365298626 -0.000000017527 -272.986365299958 -0.000000001333 -272.986365300277 -0.000000000318 -272.986365300339 -0.000000000063 -272.986365300347 -0.000000000008 -272.986365300 11 0.7534 2.695356435005e+02 -1.251912100998e+03 3.984288373666e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342866885 -272.986429395842 -0.000086528957 -272.986433652501 -0.000004256658 -272.986398658664 0.000034993837 -272.986398918471 -0.000000259807 -272.986398940816 -0.000000022345 -272.986398955866 -0.000000015051 -272.986398957024 -0.000000001158 -272.986398957313 -0.000000000289 -272.986398957364 -0.000000000052 -272.986398957372 -0.000000000008 -272.986398957 11 0.7534 2.695081050891e+02 -1.251676133561e+03 3.983266956686e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310807771 -272.986397457362 -0.000086649591 -272.986401501566 -0.000004044203 -272.986365014738 0.000036486828 -272.986365255672 -0.000000240934 -272.986365285344 -0.000000029672 -272.986365302872 -0.000000017528 -272.986365304206 -0.000000001334 -272.986365304521 -0.000000000315 -272.986365304586 -0.000000000065 -272.986365304590 -0.000000000004 -272.986365305 11 0.7534 2.695356428323e+02 -1.251912098522e+03 3.984288364784e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342870309 -272.986429396906 -0.000086526597 -272.986433653630 -0.000004256725 -272.986398658668 0.000034994963 -272.986398918473 -0.000000259805 -272.986398940820 -0.000000022348 -272.986398955868 -0.000000015048 -272.986398957025 -0.000000001157 -272.986398957315 -0.000000000290 -272.986398957367 -0.000000000052 -272.986398957376 -0.000000000010 -272.986398957 11 0.7534 2.695081054526e+02 -1.251676136039e+03 3.983266967249e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310813651 -272.986397460677 -0.000086647026 -272.986401504792 -0.000004044115 -272.986365018048 0.000036486744 -272.986365258979 -0.000000240931 -272.986365288653 -0.000000029675 -272.986365306178 -0.000000017525 -272.986365307514 -0.000000001336 -272.986365307832 -0.000000000317 -272.986365307896 -0.000000000064 -272.986365307899 -0.000000000003 -272.986365308 11 0.7534 2.695356423084e+02 -1.251912096552e+03 3.984288357676e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342878395 -272.986429402399 -0.000086524004 -272.986433658989 -0.000004256590 -272.986398658653 0.000035000336 -272.986398918475 -0.000000259822 -272.986398940821 -0.000000022346 -272.986398955869 -0.000000015048 -272.986398957029 -0.000000001159 -272.986398957316 -0.000000000287 -272.986398957373 -0.000000000057 -272.986398957377 -0.000000000004 -272.986398957 11 0.7534 2.695081057389e+02 -1.251676138003e+03 3.983266975627e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310818247 -272.986397462663 -0.000086644416 -272.986401506729 -0.000004044066 -272.986365020629 0.000036486100 -272.986365261563 -0.000000240935 -272.986365291238 -0.000000029675 -272.986365308766 -0.000000017528 -272.986365310099 -0.000000001334 -272.986365310419 -0.000000000320 -272.986365310478 -0.000000000059 -272.986365310483 -0.000000000005 -272.986365310 11 0.7534 2.695356418958e+02 -1.251912094971e+03 3.984288351939e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342880476 -272.986429402610 -0.000086522133 -272.986433659143 -0.000004256533 -272.986398658652 0.000035000491 -272.986398918473 -0.000000259822 -272.986398940823 -0.000000022350 -272.986398955869 -0.000000015046 -272.986398957027 -0.000000001158 -272.986398957318 -0.000000000291 -272.986398957372 -0.000000000054 -272.986398957377 -0.000000000005 -272.986398957 11 0.7534 2.695081059656e+02 -1.251676139570e+03 3.983266982316e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310821905 -272.986397464760 -0.000086642854 -272.986401508733 -0.000004043974 -272.986365022651 0.000036486082 -272.986365263590 -0.000000240938 -272.986365293263 -0.000000029673 -272.986365310790 -0.000000017527 -272.986365312126 -0.000000001335 -272.986365312444 -0.000000000318 -272.986365312504 -0.000000000060 -272.986365312511 -0.000000000006 -272.986365313 11 0.7534 2.695356415692e+02 -1.251912093691e+03 3.984288347256e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342882105 -272.986429402599 -0.000086520495 -272.986433659136 -0.000004256537 -272.986398658650 0.000035000486 -272.986398918473 -0.000000259823 -272.986398940820 -0.000000022347 -272.986398955870 -0.000000015050 -272.986398957027 -0.000000001158 -272.986398957319 -0.000000000292 -272.986398957368 -0.000000000049 -272.986398957375 -0.000000000006 -272.986398957 11 0.7534 2.695081061462e+02 -1.251676140831e+03 3.983266987703e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310824740 -272.986397466274 -0.000086641534 -272.986401510195 -0.000004043920 -272.986365024247 0.000036485947 -272.986365265185 -0.000000240938 -272.986365294855 -0.000000029669 -272.986365312382 -0.000000017527 -272.986365313718 -0.000000001336 -272.986365314035 -0.000000000317 -272.986365314097 -0.000000000062 -272.986365314105 -0.000000000008 -272.986365314 11 0.7534 2.695356413090e+02 -1.251912092642e+03 3.984288343387e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342883381 -272.986429402759 -0.000086519378 -272.986433659253 -0.000004256495 -272.986398658647 0.000035000607 -272.986398918471 -0.000000259824 -272.986398940817 -0.000000022346 -272.986398955869 -0.000000015052 -272.986398957024 -0.000000001156 -272.986398957316 -0.000000000291 -272.986398957366 -0.000000000050 -272.986398957373 -0.000000000008 -272.986398957 11 0.7534 2.695081062913e+02 -1.251676141856e+03 3.983266992086e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310826972 -272.986397467605 -0.000086640633 -272.986401511427 -0.000004043822 -272.986365025505 0.000036485922 -272.986365266442 -0.000000240937 -272.986365296118 -0.000000029676 -272.986365313644 -0.000000017526 -272.986365314980 -0.000000001336 -272.986365315300 -0.000000000320 -272.986365315358 -0.000000000058 -272.986365315365 -0.000000000007 -272.986365315 11 0.7534 2.695356410999e+02 -1.251912091771e+03 3.984288340141e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342883776 -272.986429402377 -0.000086518602 -272.986433658926 -0.000004256549 -272.986398658644 0.000035000282 -272.986398918469 -0.000000259825 -272.986398940813 -0.000000022344 -272.986398955863 -0.000000015050 -272.986398957023 -0.000000001160 -272.986398957312 -0.000000000289 -272.986398957363 -0.000000000052 -272.986398957369 -0.000000000006 -272.986398957 11 0.7534 2.695081064090e+02 -1.251676142699e+03 3.983266995697e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310828744 -272.986397468631 -0.000086639887 -272.986401512490 -0.000004043859 -272.986365026509 0.000036485981 -272.986365267446 -0.000000240937 -272.986365297120 -0.000000029674 -272.986365314648 -0.000000017528 -272.986365315982 -0.000000001334 -272.986365316298 -0.000000000316 -272.986365316360 -0.000000000062 -272.986365316367 -0.000000000007 -272.986365316 11 0.7534 2.695356409302e+02 -1.251912091037e+03 3.984288337375e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342884606 -272.986429402458 -0.000086517852 -272.986433658976 -0.000004256518 -272.986398658642 0.000035000334 -272.986398918462 -0.000000259821 -272.986398940811 -0.000000022348 -272.986398955859 -0.000000015048 -272.986398957020 -0.000000001161 -272.986398957306 -0.000000000286 -272.986398957359 -0.000000000052 -272.986398957363 -0.000000000004 -272.986398957 11 0.7534 2.695081065057e+02 -1.251676143402e+03 3.983266998713e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310830166 -272.986397469593 -0.000086639427 -272.986401513442 -0.000004043849 -272.986365027315 0.000036486127 -272.986365268252 -0.000000240938 -272.986365297926 -0.000000029674 -272.986365315452 -0.000000017526 -272.986365316785 -0.000000001333 -272.986365317103 -0.000000000318 -272.986365317167 -0.000000000063 -272.986365317172 -0.000000000005 -272.986365317 11 0.7534 2.695356407908e+02 -1.251912090408e+03 3.984288334976e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342885238 -272.986429402716 -0.000086517478 -272.986433659376 -0.000004256660 -272.986398658636 0.000035000739 -272.986398918458 -0.000000259822 -272.986398940805 -0.000000022347 -272.986398955853 -0.000000015048 -272.986398957013 -0.000000001160 -272.986398957299 -0.000000000286 -272.986398957353 -0.000000000055 -272.986398957362 -0.000000000008 -272.986398957 11 0.7534 2.695081065862e+02 -1.251676143998e+03 3.983267001273e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310831313 -272.986397470352 -0.000086639039 -272.986401514198 -0.000004043846 -272.986365027965 0.000036486233 -272.986365268904 -0.000000240939 -272.986365298576 -0.000000029672 -272.986365316108 -0.000000017532 -272.986365317440 -0.000000001331 -272.986365317757 -0.000000000317 -272.986365317820 -0.000000000064 -272.986365317826 -0.000000000006 -272.986365318 11 0.7534 2.695356406747e+02 -1.251912089859e+03 3.984288332856e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342885763 -272.986429402393 -0.000086516630 -272.986433659107 -0.000004256714 -272.986398658633 0.000035000474 -272.986398918453 -0.000000259820 -272.986398940797 -0.000000022344 -272.986398955847 -0.000000015050 -272.986398957010 -0.000000001163 -272.986398957296 -0.000000000286 -272.986398957348 -0.000000000053 -272.986398957356 -0.000000000008 -272.986398957 11 0.7534 2.695081066543e+02 -1.251676144513e+03 3.983267003488e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310832254 -272.986397470899 -0.000086638645 -272.986401514716 -0.000004043817 -272.986365028502 0.000036486214 -272.986365269439 -0.000000240938 -272.986365299112 -0.000000029673 -272.986365316642 -0.000000017529 -272.986365317975 -0.000000001333 -272.986365318292 -0.000000000317 -272.986365318354 -0.000000000062 -272.986365318360 -0.000000000006 -272.986365318 11 0.7534 2.695356405766e+02 -1.251912089371e+03 3.984288330948e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342886179 -272.986429402414 -0.000086516235 -272.986433659046 -0.000004256633 -272.986398658625 0.000035000421 -272.986398918449 -0.000000259824 -272.986398940796 -0.000000022347 -272.986398955842 -0.000000015046 -272.986398957003 -0.000000001161 -272.986398957292 -0.000000000289 -272.986398957344 -0.000000000053 -272.986398957350 -0.000000000005 -272.986398957 11 0.7534 2.695081067129e+02 -1.251676144964e+03 3.983267005434e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310833033 -272.986397471063 -0.000086638030 -272.986401514878 -0.000004043816 -272.986365028946 0.000036485932 -272.986365269884 -0.000000240938 -272.986365299559 -0.000000029675 -272.986365317085 -0.000000017526 -272.986365318417 -0.000000001333 -272.986365318739 -0.000000000322 -272.986365318801 -0.000000000062 -272.986365318803 -0.000000000002 -272.986365319 11 0.7534 2.695356404921e+02 -1.251912088930e+03 3.984288329202e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342886523 -272.986429402491 -0.000086515968 -272.986433659087 -0.000004256596 -272.986398658617 0.000035000470 -272.986398918441 -0.000000259824 -272.986398940789 -0.000000022348 -272.986398955836 -0.000000015046 -272.986398956993 -0.000000001157 -272.986398957285 -0.000000000292 -272.986398957336 -0.000000000051 -272.986398957344 -0.000000000008 -272.986398957 11 0.7534 2.695081067642e+02 -1.251676145368e+03 3.983267007177e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310833685 -272.986397471435 -0.000086637751 -272.986401515280 -0.000004043845 -272.986365029320 0.000036485960 -272.986365270259 -0.000000240938 -272.986365299934 -0.000000029675 -272.986365317460 -0.000000017526 -272.986365318798 -0.000000001338 -272.986365319115 -0.000000000317 -272.986365319175 -0.000000000060 -272.986365319179 -0.000000000004 -272.986365319 11 0.7534 2.695356404182e+02 -1.251912088523e+03 3.984288327577e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342886807 -272.986429402446 -0.000086515639 -272.986433659038 -0.000004256592 -272.986398658610 0.000035000428 -272.986398918435 -0.000000259825 -272.986398940783 -0.000000022348 -272.986398955830 -0.000000015047 -272.986398956989 -0.000000001159 -272.986398957282 -0.000000000293 -272.986398957331 -0.000000000049 -272.986398957339 -0.000000000008 -272.986398957 11 0.7534 2.695081068099e+02 -1.251676145736e+03 3.983267008768e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310834243 -272.986397471829 -0.000086637586 -272.986401515741 -0.000004043911 -272.986365029644 0.000036486096 -272.986365270583 -0.000000240939 -272.986365300259 -0.000000029676 -272.986365317784 -0.000000017525 -272.986365319120 -0.000000001336 -272.986365319437 -0.000000000317 -272.986365319496 -0.000000000058 -272.986365319504 -0.000000000008 -272.986365320 11 0.7534 2.695356403523e+02 -1.251912088143e+03 3.984288326043e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342887058 -272.986429402463 -0.000086515406 -272.986433659041 -0.000004256578 -272.986398658605 0.000035000436 -272.986398918429 -0.000000259824 -272.986398940776 -0.000000022346 -272.986398955825 -0.000000015049 -272.986398956985 -0.000000001160 -272.986398957273 -0.000000000288 -272.986398957323 -0.000000000050 -272.986398957333 -0.000000000010 -272.986398957 11 0.7534 2.695081068515e+02 -1.251676146077e+03 3.983267010245e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310834735 -272.986397472046 -0.000086637311 -272.986401516065 -0.000004044020 -272.986365029923 0.000036486143 -272.986365270863 -0.000000240940 -272.986365300542 -0.000000029679 -272.986365318063 -0.000000017521 -272.986365319399 -0.000000001336 -272.986365319719 -0.000000000320 -272.986365319779 -0.000000000060 -272.986365319784 -0.000000000005 -272.986365320 11 0.7534 2.695356402924e+02 -1.251912087783e+03 3.984288324575e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342887261 -272.986429402542 -0.000086515281 -272.986433658937 -0.000004256394 -272.986398658599 0.000035000338 -272.986398918424 -0.000000259825 -272.986398940771 -0.000000022348 -272.986398955819 -0.000000015048 -272.986398956977 -0.000000001158 -272.986398957268 -0.000000000291 -272.986398957317 -0.000000000049 -272.986398957323 -0.000000000006 -272.986398957 11 0.7534 2.695081068898e+02 -1.251676146397e+03 3.983267011633e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310835166 -272.986397472132 -0.000086636966 -272.986401516094 -0.000004043963 -272.986365030178 0.000036485917 -272.986365271114 -0.000000240937 -272.986365300790 -0.000000029675 -272.986365318314 -0.000000017524 -272.986365319649 -0.000000001335 -272.986365319968 -0.000000000319 -272.986365320031 -0.000000000063 -272.986365320035 -0.000000000004 -272.986365320 11 0.7534 2.695356402372e+02 -1.251912087438e+03 3.984288323158e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342887447 -272.986429402606 -0.000086515159 -272.986433658974 -0.000004256369 -272.986398658593 0.000035000382 -272.986398918417 -0.000000259825 -272.986398940766 -0.000000022348 -272.986398955814 -0.000000015048 -272.986398956971 -0.000000001157 -272.986398957261 -0.000000000290 -272.986398957315 -0.000000000054 -272.986398957318 -0.000000000004 -272.986398957 11 0.7534 2.695081069258e+02 -1.251676146702e+03 3.983267012957e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310835558 -272.986397472352 -0.000086636794 -272.986401516143 -0.000004043791 -272.986365030403 0.000036485740 -272.986365271345 -0.000000240941 -272.986365301016 -0.000000029671 -272.986365318542 -0.000000017526 -272.986365319878 -0.000000001335 -272.986365320197 -0.000000000319 -272.986365320260 -0.000000000063 -272.986365320264 -0.000000000005 -272.986365320 11 0.7534 2.695356401854e+02 -1.251912087102e+03 3.984288321774e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342887575 -272.986429402603 -0.000086515028 -272.986433658839 -0.000004256236 -272.986398658587 0.000035000253 -272.986398918411 -0.000000259824 -272.986398940756 -0.000000022345 -272.986398955807 -0.000000015051 -272.986398956966 -0.000000001158 -272.986398957255 -0.000000000290 -272.986398957305 -0.000000000050 -272.986398957315 -0.000000000009 -272.986398957 11 0.7534 2.695081069600e+02 -1.251676146996e+03 3.983267014236e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310835919 -272.986397472532 -0.000086636613 -272.986401516322 -0.000004043790 -272.986365030616 0.000036485705 -272.986365271553 -0.000000240937 -272.986365301227 -0.000000029674 -272.986365318754 -0.000000017527 -272.986365320088 -0.000000001334 -272.986365320409 -0.000000000321 -272.986365320470 -0.000000000062 -272.986365320476 -0.000000000005 -272.986365320 11 0.7534 2.695356401362e+02 -1.251912086775e+03 3.984288320415e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342887725 -272.986429402136 -0.000086514411 -272.986433658364 -0.000004256228 -272.986398658581 0.000034999783 -272.986398918402 -0.000000259821 -272.986398940751 -0.000000022349 -272.986398955801 -0.000000015049 -272.986398956959 -0.000000001158 -272.986398957247 -0.000000000288 -272.986398957299 -0.000000000052 -272.986398957307 -0.000000000007 -272.986398957 11 0.7534 2.695081069928e+02 -1.251676147282e+03 3.983267015482e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310836247 -272.986397472651 -0.000086636404 -272.986401516419 -0.000004043768 -272.986365030812 0.000036485607 -272.986365271751 -0.000000240938 -272.986365301425 -0.000000029675 -272.986365318951 -0.000000017526 -272.986365320284 -0.000000001333 -272.986365320606 -0.000000000322 -272.986365320666 -0.000000000060 -272.986365320673 -0.000000000008 -272.986365321 11 0.7534 2.695356400889e+02 -1.251912086453e+03 3.984288319073e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342887890 -272.986429402404 -0.000086514514 -272.986433658452 -0.000004256048 -272.986398658576 0.000034999876 -272.986398918396 -0.000000259820 -272.986398940744 -0.000000022348 -272.986398955794 -0.000000015050 -272.986398956952 -0.000000001158 -272.986398957241 -0.000000000289 -272.986398957293 -0.000000000052 -272.986398957298 -0.000000000005 -272.986398957 11 0.7534 2.695081070247e+02 -1.251676147562e+03 3.983267016704e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310836558 -272.986397472600 -0.000086636042 -272.986401516276 -0.000004043676 -272.986365030996 0.000036485280 -272.986365271937 -0.000000240941 -272.986365301613 -0.000000029676 -272.986365319139 -0.000000017526 -272.986365320474 -0.000000001335 -272.986365320791 -0.000000000317 -272.986365320852 -0.000000000061 -272.986365320858 -0.000000000005 -272.986365321 11 0.7534 2.695356400431e+02 -1.251912086134e+03 3.984288317742e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342888017 -272.986429402507 -0.000086514490 -272.986433658593 -0.000004256086 -272.986398658567 0.000035000025 -272.986398918391 -0.000000259823 -272.986398940736 -0.000000022345 -272.986398955787 -0.000000015051 -272.986398956943 -0.000000001156 -272.986398957236 -0.000000000292 -272.986398957288 -0.000000000052 -272.986398957294 -0.000000000006 -272.986398957 11 0.7534 2.695081070559e+02 -1.251676147838e+03 3.983267017907e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310836857 -272.986397472681 -0.000086635824 -272.986401516443 -0.000004043763 -272.986365031175 0.000036485268 -272.986365272116 -0.000000240940 -272.986365301792 -0.000000029676 -272.986365319319 -0.000000017527 -272.986365320653 -0.000000001334 -272.986365320971 -0.000000000318 -272.986365321035 -0.000000000064 -272.986365321040 -0.000000000005 -272.986365321 11 0.7534 2.695356399983e+02 -1.251912085817e+03 3.984288316416e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342888124 -272.986429402503 -0.000086514379 -272.986433658517 -0.000004256014 -272.986398658561 0.000034999956 -272.986398918384 -0.000000259822 -272.986398940731 -0.000000022347 -272.986398955780 -0.000000015049 -272.986398956939 -0.000000001158 -272.986398957230 -0.000000000291 -272.986398957282 -0.000000000052 -272.986398957286 -0.000000000004 -272.986398957 11 0.7534 2.695081070867e+02 -1.251676148113e+03 3.983267019103e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310837133 -272.986397472798 -0.000086635665 -272.986401516465 -0.000004043667 -272.986365031354 0.000036485111 -272.986365272294 -0.000000240940 -272.986365301967 -0.000000029673 -272.986365319494 -0.000000017528 -272.986365320829 -0.000000001334 -272.986365321144 -0.000000000316 -272.986365321207 -0.000000000063 -272.986365321214 -0.000000000007 -272.986365321 11 0.7534 2.695356399541e+02 -1.251912085502e+03 3.984288315093e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342888231 -272.986429402431 -0.000086514200 -272.986433658468 -0.000004256037 -272.986398658553 0.000034999915 -272.986398918375 -0.000000259821 -272.986398940725 -0.000000022350 -272.986398955775 -0.000000015050 -272.986398956931 -0.000000001156 -272.986398957221 -0.000000000289 -272.986398957274 -0.000000000053 -272.986398957278 -0.000000000004 -272.986398957 11 0.7534 2.695081071171e+02 -1.251676148385e+03 3.983267020292e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310836470 -272.986397472094 -0.000086635623 -272.986401515634 -0.000004043540 -272.986365031521 0.000036484113 -272.986365272463 -0.000000240943 -272.986365302138 -0.000000029674 -272.986365319663 -0.000000017525 -272.986365320998 -0.000000001335 -272.986365321316 -0.000000000318 -272.986365321378 -0.000000000062 -272.986365321385 -0.000000000007 -272.986365321 11 0.7534 2.695356399105e+02 -1.251912085187e+03 3.984288313770e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342888351 -272.986429402342 -0.000086513991 -272.986433658412 -0.000004256070 -272.986398658548 0.000034999864 -272.986398918371 -0.000000259823 -272.986398940719 -0.000000022349 -272.986398955768 -0.000000015049 -272.986398956926 -0.000000001158 -272.986398957216 -0.000000000290 -272.986398957266 -0.000000000050 -272.986398957274 -0.000000000009 -272.986398957 11 0.7534 2.695081071473e+02 -1.251676148657e+03 3.983267021478e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310836691 -272.986397472270 -0.000086635579 -272.986401515823 -0.000004043553 -272.986365031689 0.000036484133 -272.986365272631 -0.000000240942 -272.986365302307 -0.000000029676 -272.986365319833 -0.000000017526 -272.986365321169 -0.000000001336 -272.986365321486 -0.000000000317 -272.986365321548 -0.000000000062 -272.986365321553 -0.000000000005 -272.986365322 11 0.7534 2.695356398671e+02 -1.251912084872e+03 3.984288312444e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342888558 -272.986429402428 -0.000086513870 -272.986433658499 -0.000004256071 -272.986398658542 0.000034999957 -272.986398918366 -0.000000259824 -272.986398940710 -0.000000022344 -272.986398955760 -0.000000015050 -272.986398956917 -0.000000001157 -272.986398957210 -0.000000000293 -272.986398957260 -0.000000000050 -272.986398957267 -0.000000000006 -272.986398957 11 0.7534 2.695081071774e+02 -1.251676148929e+03 3.983267022664e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310837095 -272.986397472620 -0.000086635525 -272.986401516385 -0.000004043765 -272.986365031857 0.000036484528 -272.986365272798 -0.000000240941 -272.986365302474 -0.000000029676 -272.986365320002 -0.000000017527 -272.986365321336 -0.000000001334 -272.986365321651 -0.000000000315 -272.986365321715 -0.000000000064 -272.986365321717 -0.000000000003 -272.986365322 11 0.7534 2.695356398239e+02 -1.251912084556e+03 3.984288311116e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342888675 -272.986429400484 -0.000086511809 -272.986433656298 -0.000004255814 -272.986398658534 0.000034997764 -272.986398918358 -0.000000259824 -272.986398940707 -0.000000022349 -272.986398955755 -0.000000015047 -272.986398956912 -0.000000001157 -272.986398957204 -0.000000000292 -272.986398957257 -0.000000000053 -272.986398957258 -0.000000000001 -272.986398957 11 0.7534 2.695081072075e+02 -1.251676149201e+03 3.983267023852e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310838591 -272.986397474110 -0.000086635519 -272.986401517889 -0.000004043779 -272.986365032023 0.000036485866 -272.986365272964 -0.000000240941 -272.986365302637 -0.000000029672 -272.986365320165 -0.000000017529 -272.986365321500 -0.000000001334 -272.986365321817 -0.000000000317 -272.986365321878 -0.000000000062 -272.986365321884 -0.000000000006 -272.986365322 11 0.7534 2.695356397809e+02 -1.251912084240e+03 3.984288309783e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342888786 -272.986429400326 -0.000086511540 -272.986433656120 -0.000004255794 -272.986398658529 0.000034997591 -272.986398918350 -0.000000259822 -272.986398940700 -0.000000022350 -272.986398955747 -0.000000015047 -272.986398956905 -0.000000001158 -272.986398957196 -0.000000000291 -272.986398957246 -0.000000000050 -272.986398957253 -0.000000000006 -272.986398957 11 0.7534 2.695081072375e+02 -1.251676149474e+03 3.983267025043e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310838653 -272.986397474068 -0.000086635415 -272.986401517907 -0.000004043839 -272.986365032188 0.000036485719 -272.986365273128 -0.000000240940 -272.986365302805 -0.000000029677 -272.986365320332 -0.000000017527 -272.986365321663 -0.000000001331 -272.986365321984 -0.000000000320 -272.986365322044 -0.000000000060 -272.986365322050 -0.000000000006 -272.986365322 11 0.7534 2.695356397377e+02 -1.251912083923e+03 3.984288308445e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342888898 -272.986429400278 -0.000086511380 -272.986433655201 -0.000004254923 -272.986398658522 0.000034996679 -272.986398918344 -0.000000259822 -272.986398940693 -0.000000022349 -272.986398955741 -0.000000015048 -272.986398956901 -0.000000001160 -272.986398957192 -0.000000000290 -272.986398957241 -0.000000000049 -272.986398957248 -0.000000000007 -272.986398957 11 0.7534 2.695081072677e+02 -1.251676149747e+03 3.983267026239e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310838950 -272.986397474363 -0.000086635414 -272.986401518203 -0.000004043839 -272.986365032353 0.000036485850 -272.986365273296 -0.000000240942 -272.986365302967 -0.000000029672 -272.986365320498 -0.000000017530 -272.986365321831 -0.000000001333 -272.986365322149 -0.000000000318 -272.986365322208 -0.000000000059 -272.986365322215 -0.000000000007 -272.986365322 11 0.7534 2.695356396946e+02 -1.251912083604e+03 3.984288307101e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342889014 -272.986429400176 -0.000086511162 -272.986433655082 -0.000004254906 -272.986398658517 0.000034996565 -272.986398918338 -0.000000259821 -272.986398940686 -0.000000022348 -272.986398955735 -0.000000015049 -272.986398956893 -0.000000001158 -272.986398957183 -0.000000000290 -272.986398957236 -0.000000000053 -272.986398957241 -0.000000000005 -272.986398957 11 0.7534 2.695081072979e+02 -1.251676150022e+03 3.983267027439e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310839227 -272.986397474584 -0.000086635357 -272.986401518456 -0.000004043872 -272.986365032520 0.000036485936 -272.986365273457 -0.000000240937 -272.986365303133 -0.000000029676 -272.986365320665 -0.000000017532 -272.986365321995 -0.000000001331 -272.986365322311 -0.000000000316 -272.986365322376 -0.000000000065 -272.986365322378 -0.000000000002 -272.986365322 11 0.7534 2.695356396514e+02 -1.251912083284e+03 3.984288305752e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342889046 -272.986429399893 -0.000086510847 -272.986433654796 -0.000004254903 -272.986398658512 0.000034996285 -272.986398918332 -0.000000259820 -272.986398940680 -0.000000022348 -272.986398955729 -0.000000015049 -272.986398956887 -0.000000001158 -272.986398957178 -0.000000000291 -272.986398957229 -0.000000000051 -272.986398957232 -0.000000000004 -272.986398957 11 0.7534 2.695081073282e+02 -1.251676150298e+03 3.983267028642e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310839607 -272.986397474493 -0.000086634886 -272.986401518230 -0.000004043737 -272.986365032686 0.000036485544 -272.986365273623 -0.000000240937 -272.986365303300 -0.000000029677 -272.986365320826 -0.000000017526 -272.986365322159 -0.000000001333 -272.986365322480 -0.000000000321 -272.986365322539 -0.000000000059 -272.986365322545 -0.000000000006 -272.986365323 11 0.7534 2.695356396080e+02 -1.251912082963e+03 3.984288304398e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342889156 -272.986429399747 -0.000086510591 -272.986433654732 -0.000004254985 -272.986398658504 0.000034996228 -272.986398918324 -0.000000259820 -272.986398940673 -0.000000022349 -272.986398955725 -0.000000015051 -272.986398956880 -0.000000001156 -272.986398957170 -0.000000000289 -272.986398957223 -0.000000000053 -272.986398957229 -0.000000000006 -272.986398957 11 0.7534 2.695081073586e+02 -1.251676150575e+03 3.983267029852e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310841329 -272.986397476053 -0.000086634724 -272.986401519639 -0.000004043585 -272.986365032852 0.000036486787 -272.986365273789 -0.000000240938 -272.986365303467 -0.000000029677 -272.986365320994 -0.000000017527 -272.986365322327 -0.000000001333 -272.986365322643 -0.000000000317 -272.986365322707 -0.000000000064 -272.986365322713 -0.000000000005 -272.986365323 11 0.7534 2.695356395645e+02 -1.251912082641e+03 3.984288303038e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342889271 -272.986429399793 -0.000086510522 -272.986433654801 -0.000004255008 -272.986398658496 0.000034996305 -272.986398918319 -0.000000259823 -272.986398940668 -0.000000022348 -272.986398955718 -0.000000015051 -272.986398956874 -0.000000001156 -272.986398957167 -0.000000000293 -272.986398957216 -0.000000000049 -272.986398957224 -0.000000000008 -272.986398957 11 0.7534 2.695081073891e+02 -1.251676150853e+03 3.983267031069e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310841609 -272.986397475986 -0.000086634377 -272.986401519479 -0.000004043492 -272.986365033018 0.000036486460 -272.986365273960 -0.000000240942 -272.986365303632 -0.000000029672 -272.986365321158 -0.000000017526 -272.986365322494 -0.000000001336 -272.986365322813 -0.000000000318 -272.986365322873 -0.000000000060 -272.986365322879 -0.000000000006 -272.986365323 11 0.7534 2.695356395209e+02 -1.251912082317e+03 3.984288301672e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342889383 -272.986429399837 -0.000086510454 -272.986433654822 -0.000004254985 -272.986398658494 0.000034996328 -272.986398918313 -0.000000259819 -272.986398940663 -0.000000022350 -272.986398955709 -0.000000015047 -272.986398956868 -0.000000001159 -272.986398957161 -0.000000000292 -272.986398957210 -0.000000000049 -272.986398957218 -0.000000000008 -272.986398957 11 0.7534 2.695081074197e+02 -1.251676151132e+03 3.983267032289e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310841891 -272.986397476233 -0.000086634341 -272.986401519871 -0.000004043639 -272.986365033185 0.000036486687 -272.986365274127 -0.000000240943 -272.986365303800 -0.000000029673 -272.986365321324 -0.000000017524 -272.986365322659 -0.000000001335 -272.986365322979 -0.000000000320 -272.986365323038 -0.000000000059 -272.986365323045 -0.000000000007 -272.986365323 11 0.7534 2.695356394771e+02 -1.251912081992e+03 3.984288300301e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342889478 -272.986429399688 -0.000086510211 -272.986433654682 -0.000004254993 -272.986398658486 0.000034996195 -272.986398918308 -0.000000259822 -272.986398940658 -0.000000022350 -272.986398955706 -0.000000015048 -272.986398956864 -0.000000001158 -272.986398957154 -0.000000000290 -272.986398957206 -0.000000000052 -272.986398957213 -0.000000000007 -272.986398957 11 0.7534 2.695081074504e+02 -1.251676151413e+03 3.983267033514e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310842127 -272.986397476197 -0.000086634071 -272.986401519730 -0.000004043532 -272.986365033350 0.000036486379 -272.986365274292 -0.000000240942 -272.986365303969 -0.000000029677 -272.986365321496 -0.000000017527 -272.986365322829 -0.000000001333 -272.986365323148 -0.000000000319 -272.986365323209 -0.000000000061 -272.986365323215 -0.000000000006 -272.986365323 11 0.7534 2.695356394332e+02 -1.251912081666e+03 3.984288298926e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342889615 -272.986429399739 -0.000086510123 -272.986433654906 -0.000004255167 -272.986398658482 0.000034996423 -272.986398918305 -0.000000259823 -272.986398940651 -0.000000022345 -272.986398955699 -0.000000015048 -272.986398956857 -0.000000001158 -272.986398957146 -0.000000000289 -272.986398957199 -0.000000000053 -272.986398957203 -0.000000000004 -272.986398957 11 0.7534 2.695081074813e+02 -1.251676151694e+03 3.983267034745e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310842408 -272.986397476159 -0.000086633751 -272.986401519610 -0.000004043451 -272.986365033521 0.000036486089 -272.986365274462 -0.000000240941 -272.986365304137 -0.000000029675 -272.986365321665 -0.000000017528 -272.986365322998 -0.000000001332 -272.986365323314 -0.000000000316 -272.986365323377 -0.000000000063 -272.986365323382 -0.000000000005 -272.986365323 11 0.7534 2.695356393892e+02 -1.251912081339e+03 3.984288297545e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342889732 -272.986429399445 -0.000086509712 -272.986433654640 -0.000004255195 -272.986398658475 0.000034996165 -272.986398918294 -0.000000259819 -272.986398940645 -0.000000022350 -272.986398955693 -0.000000015048 -272.986398956851 -0.000000001158 -272.986398957143 -0.000000000292 -272.986398957192 -0.000000000049 -272.986398957199 -0.000000000007 -272.986398957 11 0.7534 2.695081075122e+02 -1.251676151977e+03 3.983267035979e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310843531 -272.986397477140 -0.000086633610 -272.986401520621 -0.000004043481 -272.986365033689 0.000036486933 -272.986365274628 -0.000000240940 -272.986365304305 -0.000000029676 -272.986365321833 -0.000000017528 -272.986365323164 -0.000000001332 -272.986365323483 -0.000000000319 -272.986365323547 -0.000000000064 -272.986365323551 -0.000000000004 -272.986365324 11 0.7534 2.695356393450e+02 -1.251912081011e+03 3.984288296160e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342889848 -272.986429399440 -0.000086509592 -272.986433654662 -0.000004255222 -272.986398658468 0.000034996194 -272.986398918289 -0.000000259821 -272.986398940638 -0.000000022349 -272.986398955688 -0.000000015049 -272.986398956847 -0.000000001159 -272.986398957137 -0.000000000291 -272.986398957189 -0.000000000052 -272.986398957193 -0.000000000004 -272.986398957 11 0.7534 2.695081075433e+02 -1.251676152260e+03 3.983267037218e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310843816 -272.986397477143 -0.000086633327 -272.986401520628 -0.000004043485 -272.986365033857 0.000036486771 -272.986365274800 -0.000000240944 -272.986365304478 -0.000000029677 -272.986365322004 -0.000000017527 -272.986365323336 -0.000000001331 -272.986365323654 -0.000000000319 -272.986365323716 -0.000000000061 -272.986365323722 -0.000000000006 -272.986365324 11 0.7534 2.695356393007e+02 -1.251912080682e+03 3.984288294771e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342889964 -272.986429399450 -0.000086509486 -272.986433654762 -0.000004255312 -272.986398658464 0.000034996298 -272.986398918284 -0.000000259820 -272.986398940631 -0.000000022348 -272.986398955680 -0.000000015049 -272.986398956840 -0.000000001160 -272.986398957129 -0.000000000289 -272.986398957183 -0.000000000054 -272.986398957187 -0.000000000004 -272.986398957 11 0.7534 2.695081075745e+02 -1.251676152545e+03 3.983267038463e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310844102 -272.986397477224 -0.000086633121 -272.986401520652 -0.000004043428 -272.986365034027 0.000036486625 -272.986365274971 -0.000000240944 -272.986365304647 -0.000000029676 -272.986365322173 -0.000000017526 -272.986365323506 -0.000000001333 -272.986365323823 -0.000000000317 -272.986365323888 -0.000000000065 -272.986365323891 -0.000000000003 -272.986365324 11 0.7534 2.695356392562e+02 -1.251912080352e+03 3.984288293377e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342890079 -272.986429399382 -0.000086509303 -272.986433654483 -0.000004255101 -272.986398658457 0.000034996026 -272.986398918278 -0.000000259821 -272.986398940627 -0.000000022349 -272.986398955676 -0.000000015049 -272.986398956833 -0.000000001157 -272.986398957124 -0.000000000291 -272.986398957176 -0.000000000052 -272.986398957183 -0.000000000006 -272.986398957 11 0.7534 2.695081076057e+02 -1.251676152831e+03 3.983267039710e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310844388 -272.986397477375 -0.000086632987 -272.986401521225 -0.000004043850 -272.986365034198 0.000036487027 -272.986365275140 -0.000000240942 -272.986365304818 -0.000000029679 -272.986365322346 -0.000000017528 -272.986365323680 -0.000000001334 -272.986365323999 -0.000000000319 -272.986365324057 -0.000000000059 -272.986365324063 -0.000000000006 -272.986365324 11 0.7534 2.695356392116e+02 -1.251912080021e+03 3.984288291980e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342890259 -272.986429399294 -0.000086509035 -272.986433654396 -0.000004255102 -272.986398658451 0.000034995945 -272.986398918273 -0.000000259822 -272.986398940622 -0.000000022349 -272.986398955672 -0.000000015050 -272.986398956827 -0.000000001155 -272.986398957116 -0.000000000289 -272.986398957168 -0.000000000051 -272.986398957178 -0.000000000010 -272.986398957 11 0.7534 2.695081076371e+02 -1.251676153117e+03 3.983267040962e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310844677 -272.986397477473 -0.000086632796 -272.986401521313 -0.000004043840 -272.986365034372 0.000036486941 -272.986365275313 -0.000000240942 -272.986365304989 -0.000000029675 -272.986365322518 -0.000000017530 -272.986365323853 -0.000000001335 -272.986365324171 -0.000000000318 -272.986365324230 -0.000000000060 -272.986365324233 -0.000000000003 -272.986365324 11 0.7534 2.695356391669e+02 -1.251912079689e+03 3.984288290580e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342890379 -272.986429399202 -0.000086508823 -272.986433654310 -0.000004255108 -272.986398658445 0.000034995865 -272.986398918268 -0.000000259823 -272.986398940615 -0.000000022347 -272.986398955665 -0.000000015050 -272.986398956822 -0.000000001157 -272.986398957113 -0.000000000291 -272.986398957165 -0.000000000053 -272.986398957167 -0.000000000002 -272.986398957 11 0.7534 2.695081076685e+02 -1.251676153404e+03 3.983267042216e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310844890 -272.986397477701 -0.000086632811 -272.986401521602 -0.000004043901 -272.986365034542 0.000036487059 -272.986365275486 -0.000000240944 -272.986365305162 -0.000000029676 -272.986365322690 -0.000000017528 -272.986365324024 -0.000000001334 -272.986365324342 -0.000000000318 -272.986365324401 -0.000000000059 -272.986365324406 -0.000000000005 -272.986365324 11 0.7534 2.695356391221e+02 -1.251912079356e+03 3.984288289177e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342890511 -272.986429399156 -0.000086508645 -272.986433654264 -0.000004255109 -272.986398658437 0.000034995827 -272.986398918262 -0.000000259825 -272.986398940611 -0.000000022349 -272.986398955655 -0.000000015044 -272.986398956818 -0.000000001162 -272.986398957108 -0.000000000290 -272.986398957159 -0.000000000052 -272.986398957164 -0.000000000005 -272.986398957 11 0.7534 2.695081077000e+02 -1.251676153692e+03 3.983267043474e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310845182 -272.986397477709 -0.000086632527 -272.986401521563 -0.000004043854 -272.986365034719 0.000036486844 -272.986365275659 -0.000000240941 -272.986365305336 -0.000000029677 -272.986365322862 -0.000000017526 -272.986365324197 -0.000000001334 -272.986365324515 -0.000000000318 -272.986365324576 -0.000000000061 -272.986365324582 -0.000000000007 -272.986365325 11 0.7534 2.695356390772e+02 -1.251912079023e+03 3.984288287770e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342890724 -272.986429399245 -0.000086508521 -272.986433654343 -0.000004255098 -272.986398658433 0.000034995910 -272.986398918255 -0.000000259822 -272.986398940606 -0.000000022350 -272.986398955656 -0.000000015050 -272.986398956812 -0.000000001156 -272.986398957102 -0.000000000290 -272.986398957151 -0.000000000049 -272.986398957158 -0.000000000007 -272.986398957 11 0.7534 2.695081077316e+02 -1.251676153981e+03 3.983267044737e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310845473 -272.986397477775 -0.000086632303 -272.986401521614 -0.000004043839 -272.986365034889 0.000036486725 -272.986365275833 -0.000000240944 -272.986365305508 -0.000000029676 -272.986365323035 -0.000000017527 -272.986365324370 -0.000000001335 -272.986365324688 -0.000000000318 -272.986365324751 -0.000000000063 -272.986365324756 -0.000000000005 -272.986365325 11 0.7534 2.695356390322e+02 -1.251912078689e+03 3.984288286361e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342890843 -272.986429398588 -0.000086507745 -272.986433653713 -0.000004255125 -272.986398658428 0.000034995285 -272.986398918248 -0.000000259820 -272.986398940598 -0.000000022349 -272.986398955648 -0.000000015050 -272.986398956805 -0.000000001157 -272.986398957096 -0.000000000291 -272.986398957148 -0.000000000053 -272.986398957153 -0.000000000005 -272.986398957 11 0.7534 2.695081077632e+02 -1.251676154270e+03 3.983267046002e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310845782 -272.986397477978 -0.000086632196 -272.986401521716 -0.000004043737 -272.986365035066 0.000036486650 -272.986365276008 -0.000000240942 -272.986365305682 -0.000000029674 -272.986365323210 -0.000000017528 -272.986365324544 -0.000000001334 -272.986365324863 -0.000000000319 -272.986365324923 -0.000000000060 -272.986365324930 -0.000000000006 -272.986365325 11 0.7534 2.695356389871e+02 -1.251912078355e+03 3.984288284950e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342890963 -272.986429398578 -0.000086507616 -272.986433653731 -0.000004255153 -272.986398658425 0.000034995306 -272.986398918249 -0.000000259824 -272.986398940593 -0.000000022344 -272.986398955641 -0.000000015048 -272.986398956799 -0.000000001158 -272.986398957090 -0.000000000291 -272.986398957141 -0.000000000050 -272.986398957149 -0.000000000008 -272.986398957 11 0.7534 2.695081077949e+02 -1.251676154560e+03 3.983267047269e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310846074 -272.986397478371 -0.000086632296 -272.986401522160 -0.000004043789 -272.986365035240 0.000036486920 -272.986365276183 -0.000000240943 -272.986365305858 -0.000000029675 -272.986365323385 -0.000000017528 -272.986365324718 -0.000000001333 -272.986365325037 -0.000000000319 -272.986365325100 -0.000000000063 -272.986365325104 -0.000000000004 -272.986365325 11 0.7534 2.695356389420e+02 -1.251912078020e+03 3.984288283537e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342891111 -272.986429398778 -0.000086507666 -272.986433653938 -0.000004255161 -272.986398658416 0.000034995522 -272.986398918238 -0.000000259822 -272.986398940588 -0.000000022350 -272.986398955635 -0.000000015047 -272.986398956795 -0.000000001160 -272.986398957085 -0.000000000290 -272.986398957137 -0.000000000051 -272.986398957141 -0.000000000005 -272.986398957 11 0.7534 2.695081078267e+02 -1.251676154850e+03 3.983267048537e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310846388 -272.986397478569 -0.000086632181 -272.986401522254 -0.000004043685 -272.986365035412 0.000036486843 -272.986365276357 -0.000000240945 -272.986365306034 -0.000000029677 -272.986365323560 -0.000000017526 -272.986365324894 -0.000000001334 -272.986365325212 -0.000000000319 -272.986365325272 -0.000000000059 -272.986365325279 -0.000000000007 -272.986365325 11 0.7534 2.695356388968e+02 -1.251912077685e+03 3.984288282123e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342891232 -272.986429398759 -0.000086507527 -272.986433653884 -0.000004255125 -272.986398658411 0.000034995474 -272.986398918231 -0.000000259821 -272.986398940582 -0.000000022351 -272.986398955629 -0.000000015046 -272.986398956787 -0.000000001158 -272.986398957079 -0.000000000292 -272.986398957130 -0.000000000051 -272.986398957136 -0.000000000006 -272.986398957 11 0.7534 2.695081078584e+02 -1.251676155141e+03 3.983267049808e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310846680 -272.986397478739 -0.000086632059 -272.986401522477 -0.000004043738 -272.986365035589 0.000036486888 -272.986365276533 -0.000000240944 -272.986365306208 -0.000000029675 -272.986365323733 -0.000000017525 -272.986365325070 -0.000000001337 -272.986365325389 -0.000000000319 -272.986365325451 -0.000000000061 -272.986365325456 -0.000000000005 -272.986365325 11 0.7534 2.695356388515e+02 -1.251912077349e+03 3.984288280707e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342891631 -272.986429398333 -0.000086506701 -272.986433653310 -0.000004254977 -272.986398658408 0.000034994902 -272.986398918228 -0.000000259820 -272.986398940578 -0.000000022350 -272.986398955626 -0.000000015048 -272.986398956783 -0.000000001157 -272.986398957071 -0.000000000288 -272.986398957125 -0.000000000053 -272.986398957129 -0.000000000005 -272.986398957 11 0.7534 2.695081078903e+02 -1.251676155432e+03 3.983267051081e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310846985 -272.986397478746 -0.000086631761 -272.986401522491 -0.000004043745 -272.986365035765 0.000036486726 -272.986365276707 -0.000000240942 -272.986365306384 -0.000000029676 -272.986365323911 -0.000000017527 -272.986365325245 -0.000000001334 -272.986365325565 -0.000000000319 -272.986365325625 -0.000000000061 -272.986365325630 -0.000000000004 -272.986365326 11 0.7534 2.695356388062e+02 -1.251912077013e+03 3.984288279290e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342891803 -272.986429398370 -0.000086506568 -272.986433653327 -0.000004254956 -272.986398658402 0.000034994925 -272.986398918222 -0.000000259821 -272.986398940571 -0.000000022349 -272.986398955621 -0.000000015050 -272.986398956775 -0.000000001154 -272.986398957069 -0.000000000294 -272.986398957119 -0.000000000050 -272.986398957125 -0.000000000007 -272.986398957 11 0.7534 2.695081079221e+02 -1.251676155723e+03 3.983267052353e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310847278 -272.986397478972 -0.000086631694 -272.986401522714 -0.000004043742 -272.986365035943 0.000036486771 -272.986365276886 -0.000000240943 -272.986365306561 -0.000000029675 -272.986365324088 -0.000000017527 -272.986365325421 -0.000000001333 -272.986365325739 -0.000000000318 -272.986365325798 -0.000000000059 -272.986365325807 -0.000000000008 -272.986365326 11 0.7534 2.695356387609e+02 -1.251912076677e+03 3.984288277873e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342891919 -272.986429398339 -0.000086506420 -272.986433653280 -0.000004254941 -272.986398658396 0.000034994885 -272.986398918217 -0.000000259821 -272.986398940568 -0.000000022351 -272.986398955615 -0.000000015047 -272.986398956769 -0.000000001154 -272.986398957064 -0.000000000295 -272.986398957116 -0.000000000052 -272.986398957121 -0.000000000005 -272.986398957 11 0.7534 2.695081079540e+02 -1.251676156015e+03 3.983267053629e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310847590 -272.986397478870 -0.000086631281 -272.986401522525 -0.000004043655 -272.986365036118 0.000036486407 -272.986365277063 -0.000000240945 -272.986365306738 -0.000000029675 -272.986365324265 -0.000000017527 -272.986365325599 -0.000000001334 -272.986365325915 -0.000000000316 -272.986365325980 -0.000000000065 -272.986365325984 -0.000000000005 -272.986365326 11 0.7534 2.695356387155e+02 -1.251912076341e+03 3.984288276454e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342892038 -272.986429398485 -0.000086506447 -272.986433653432 -0.000004254947 -272.986398658393 0.000034995039 -272.986398918213 -0.000000259819 -272.986398940561 -0.000000022348 -272.986398955609 -0.000000015048 -272.986398956768 -0.000000001158 -272.986398957057 -0.000000000289 -272.986398957108 -0.000000000051 -272.986398957116 -0.000000000008 -272.986398957 11 0.7534 2.695081079859e+02 -1.251676156307e+03 3.983267054905e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310847867 -272.986397479031 -0.000086631164 -272.986401522728 -0.000004043697 -272.986365036292 0.000036486437 -272.986365277237 -0.000000240946 -272.986365306913 -0.000000029676 -272.986365324438 -0.000000017525 -272.986365325774 -0.000000001335 -272.986365326091 -0.000000000318 -272.986365326155 -0.000000000064 -272.986365326160 -0.000000000004 -272.986365326 11 0.7534 2.695356386701e+02 -1.251912076005e+03 3.984288275035e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342891969 -272.986429397953 -0.000086505984 -272.986433652825 -0.000004254872 -272.986398658386 0.000034994439 -272.986398918209 -0.000000259823 -272.986398940557 -0.000000022348 -272.986398955604 -0.000000015047 -272.986398956761 -0.000000001157 -272.986398957052 -0.000000000291 -272.986398957103 -0.000000000051 -272.986398957108 -0.000000000005 -272.986398957 11 0.7534 2.695081080178e+02 -1.251676156599e+03 3.983267056181e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310848163 -272.986397479362 -0.000086631199 -272.986401523060 -0.000004043698 -272.986365036470 0.000036486591 -272.986365277414 -0.000000240944 -272.986365307090 -0.000000029676 -272.986365324616 -0.000000017526 -272.986365325949 -0.000000001333 -272.986365326270 -0.000000000320 -272.986365326330 -0.000000000060 -272.986365326334 -0.000000000004 -272.986365326 11 0.7534 2.695356386247e+02 -1.251912075669e+03 3.984288273617e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342892088 -272.986429398438 -0.000086506350 -272.986433653383 -0.000004254945 -272.986398658379 0.000034995003 -272.986398918201 -0.000000259821 -272.986398940551 -0.000000022350 -272.986398955599 -0.000000015048 -272.986398956756 -0.000000001157 -272.986398957046 -0.000000000290 -272.986398957100 -0.000000000053 -272.986398957105 -0.000000000006 -272.986398957 11 0.7534 2.695081080497e+02 -1.251676156891e+03 3.983267057456e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310848459 -272.986397479703 -0.000086631244 -272.986401523354 -0.000004043651 -272.986365036647 0.000036486707 -272.986365277590 -0.000000240943 -272.986365307266 -0.000000029676 -272.986365324793 -0.000000017527 -272.986365326130 -0.000000001336 -272.986365326447 -0.000000000318 -272.986365326506 -0.000000000059 -272.986365326513 -0.000000000006 -272.986365327 11 0.7534 2.695356385793e+02 -1.251912075333e+03 3.984288272199e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342892123 -272.986429398693 -0.000086506570 -272.986433653672 -0.000004254979 -272.986398658376 0.000034995297 -272.986398918198 -0.000000259822 -272.986398940545 -0.000000022348 -272.986398955591 -0.000000015046 -272.986398956752 -0.000000001160 -272.986398957044 -0.000000000292 -272.986398957093 -0.000000000049 -272.986398957099 -0.000000000006 -272.986398957 11 0.7534 2.695081080817e+02 -1.251676157183e+03 3.983267058734e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310848755 -272.986397479882 -0.000086631128 -272.986401523674 -0.000004043792 -272.986365036822 0.000036486852 -272.986365277770 -0.000000240948 -272.986365307445 -0.000000029675 -272.986365324969 -0.000000017524 -272.986365326305 -0.000000001336 -272.986365326621 -0.000000000316 -272.986365326684 -0.000000000063 -272.986365326689 -0.000000000004 -272.986365327 11 0.7534 2.695356385339e+02 -1.251912074996e+03 3.984288270781e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342892243 -272.986429398594 -0.000086506352 -272.986433653512 -0.000004254918 -272.986398658373 0.000034995139 -272.986398918190 -0.000000259817 -272.986398940538 -0.000000022348 -272.986398955585 -0.000000015047 -272.986398956748 -0.000000001163 -272.986398957039 -0.000000000291 -272.986398957086 -0.000000000047 -272.986398957094 -0.000000000008 -272.986398957 11 0.7534 2.695081081136e+02 -1.251676157475e+03 3.983267060011e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310848962 -272.986397480013 -0.000086631051 -272.986401523860 -0.000004043847 -272.986365037001 0.000036486859 -272.986365277945 -0.000000240945 -272.986365307622 -0.000000029676 -272.986365325151 -0.000000017529 -272.986365326482 -0.000000001332 -272.986365326801 -0.000000000318 -272.986365326859 -0.000000000058 -272.986365326867 -0.000000000008 -272.986365327 11 0.7534 2.695356384886e+02 -1.251912074660e+03 3.984288269363e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342892366 -272.986429398630 -0.000086506264 -272.986433653588 -0.000004254958 -272.986398658366 0.000034995222 -272.986398918187 -0.000000259821 -272.986398940536 -0.000000022349 -272.986398955582 -0.000000015046 -272.986398956741 -0.000000001159 -272.986398957035 -0.000000000294 -272.986398957083 -0.000000000047 -272.986398957089 -0.000000000006 -272.986398957 11 0.7534 2.695081081455e+02 -1.251676157767e+03 3.983267061288e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310850150 -272.986397481090 -0.000086630941 -272.986401524942 -0.000004043851 -272.986365037179 0.000036487763 -272.986365278122 -0.000000240943 -272.986365307796 -0.000000029675 -272.986365325322 -0.000000017526 -272.986365326659 -0.000000001337 -272.986365326977 -0.000000000318 -272.986365327036 -0.000000000059 -272.986365327044 -0.000000000008 -272.986365327 11 0.7534 2.695356384432e+02 -1.251912074325e+03 3.984288267947e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342892514 -272.986429398666 -0.000086506152 -272.986433653577 -0.000004254911 -272.986398658362 0.000034995215 -272.986398918182 -0.000000259820 -272.986398940530 -0.000000022348 -272.986398955577 -0.000000015047 -272.986398956737 -0.000000001160 -272.986398957028 -0.000000000290 -272.986398957078 -0.000000000050 -272.986398957087 -0.000000000009 -272.986398957 11 0.7534 2.695081081774e+02 -1.251676158059e+03 3.983267062564e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310850447 -272.986397481470 -0.000086631023 -272.986401525271 -0.000004043801 -272.986365037354 0.000036487917 -272.986365278300 -0.000000240946 -272.986365307977 -0.000000029678 -272.986365325501 -0.000000017523 -272.986365326836 -0.000000001335 -272.986365327153 -0.000000000317 -272.986365327217 -0.000000000064 -272.986365327224 -0.000000000007 -272.986365327 11 0.7534 2.695356383979e+02 -1.251912073989e+03 3.984288266531e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342892630 -272.986429398662 -0.000086506032 -272.986433653642 -0.000004254980 -272.986398658357 0.000034995285 -272.986398918178 -0.000000259820 -272.986398940525 -0.000000022347 -272.986398955573 -0.000000015049 -272.986398956732 -0.000000001158 -272.986398957023 -0.000000000291 -272.986398957077 -0.000000000055 -272.986398957079 -0.000000000002 -272.986398957 11 0.7534 2.695081082094e+02 -1.251676158352e+03 3.983267063842e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310850742 -272.986397481653 -0.000086630910 -272.986401525461 -0.000004043808 -272.986365037530 0.000036487931 -272.986365278477 -0.000000240947 -272.986365308152 -0.000000029674 -272.986365325680 -0.000000017529 -272.986365327013 -0.000000001333 -272.986365327332 -0.000000000319 -272.986365327395 -0.000000000063 -272.986365327399 -0.000000000004 -272.986365327 11 0.7534 2.695356383525e+02 -1.251912073654e+03 3.984288265117e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342892750 -272.986429398749 -0.000086506000 -272.986433653772 -0.000004255023 -272.986398658352 0.000034995420 -272.986398918171 -0.000000259819 -272.986398940523 -0.000000022352 -272.986398955569 -0.000000015047 -272.986398956726 -0.000000001156 -272.986398957018 -0.000000000293 -272.986398957070 -0.000000000052 -272.986398957076 -0.000000000005 -272.986398957 11 0.7534 2.695081082412e+02 -1.251676158643e+03 3.983267065115e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310851034 -272.986397481742 -0.000086630708 -272.986401525531 -0.000004043788 -272.986365037708 0.000036487822 -272.986365278655 -0.000000240947 -272.986365308330 -0.000000029675 -272.986365325857 -0.000000017527 -272.986365327193 -0.000000001336 -272.986365327511 -0.000000000318 -272.986365327571 -0.000000000060 -272.986365327575 -0.000000000004 -272.986365328 11 0.7534 2.695356383073e+02 -1.251912073319e+03 3.984288263705e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342892866 -272.986429398762 -0.000086505896 -272.986433653716 -0.000004254954 -272.986398658345 0.000034995370 -272.986398918167 -0.000000259821 -272.986398940516 -0.000000022349 -272.986398955563 -0.000000015048 -272.986398956722 -0.000000001159 -272.986398957012 -0.000000000290 -272.986398957064 -0.000000000052 -272.986398957069 -0.000000000005 -272.986398957 11 0.7534 2.695081082730e+02 -1.251676158934e+03 3.983267066388e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310851333 -272.986397481958 -0.000086630625 -272.986401525763 -0.000004043805 -272.986365037886 0.000036487877 -272.986365278832 -0.000000240946 -272.986365308505 -0.000000029673 -272.986365326032 -0.000000017527 -272.986365327369 -0.000000001338 -272.986365327686 -0.000000000316 -272.986365327746 -0.000000000060 -272.986365327754 -0.000000000008 -272.986365328 11 0.7534 2.695356382621e+02 -1.251912072985e+03 3.984288262294e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342892989 -272.986429397894 -0.000086504905 -272.986433652749 -0.000004254855 -272.986398658345 0.000034994404 -272.986398918162 -0.000000259817 -272.986398940510 -0.000000022348 -272.986398955557 -0.000000015048 -272.986398956715 -0.000000001158 -272.986398957007 -0.000000000292 -272.986398957059 -0.000000000052 -272.986398957068 -0.000000000009 -272.986398957 11 0.7534 2.695081083048e+02 -1.251676159226e+03 3.983267067662e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310851630 -272.986397482670 -0.000086631040 -272.986401526580 -0.000004043910 -272.986365038062 0.000036488518 -272.986365279009 -0.000000240947 -272.986365308685 -0.000000029676 -272.986365326211 -0.000000017526 -272.986365327545 -0.000000001334 -272.986365327863 -0.000000000318 -272.986365327924 -0.000000000061 -272.986365327931 -0.000000000007 -272.986365328 11 0.7534 2.695356382169e+02 -1.251912072650e+03 3.984288260884e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342893112 -272.986429398131 -0.000086505019 -272.986433653030 -0.000004254899 -272.986398658337 0.000034994692 -272.986398918157 -0.000000259820 -272.986398940504 -0.000000022347 -272.986398955556 -0.000000015052 -272.986398956714 -0.000000001158 -272.986398957005 -0.000000000291 -272.986398957054 -0.000000000049 -272.986398957061 -0.000000000007 -272.986398957 11 0.7534 2.695081083366e+02 -1.251676159517e+03 3.983267068934e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310851925 -272.986397482988 -0.000086631062 -272.986401526875 -0.000004043887 -272.986365038241 0.000036488633 -272.986365279183 -0.000000240942 -272.986365308862 -0.000000029678 -272.986365326388 -0.000000017526 -272.986365327717 -0.000000001329 -272.986365328041 -0.000000000324 -272.986365328102 -0.000000000061 -272.986365328108 -0.000000000006 -272.986365328 11 0.7534 2.695356381718e+02 -1.251912072317e+03 3.984288259477e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342893231 -272.986429398249 -0.000086505017 -272.986433653126 -0.000004254877 -272.986398658333 0.000034994793 -272.986398918155 -0.000000259822 -272.986398940501 -0.000000022346 -272.986398955548 -0.000000015047 -272.986398956705 -0.000000001157 -272.986398956999 -0.000000000294 -272.986398957048 -0.000000000049 -272.986398957057 -0.000000000009 -272.986398957 11 0.7534 2.695081083683e+02 -1.251676159807e+03 3.983267070203e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310852223 -272.986397483191 -0.000086630969 -272.986401527134 -0.000004043943 -272.986365038417 0.000036488716 -272.986365279359 -0.000000240942 -272.986365309039 -0.000000029680 -272.986365326565 -0.000000017525 -272.986365327897 -0.000000001333 -272.986365328218 -0.000000000320 -272.986365328278 -0.000000000060 -272.986365328284 -0.000000000006 -272.986365328 11 0.7534 2.695356381267e+02 -1.251912071984e+03 3.984288258072e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342893353 -272.986429398211 -0.000086504859 -272.986433653130 -0.000004254918 -272.986398658329 0.000034994801 -272.986398918148 -0.000000259820 -272.986398940497 -0.000000022349 -272.986398955544 -0.000000015046 -272.986398956703 -0.000000001159 -272.986398956993 -0.000000000290 -272.986398957046 -0.000000000053 -272.986398957050 -0.000000000005 -272.986398957 11 0.7534 2.695081084000e+02 -1.251676160097e+03 3.983267071471e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310852517 -272.986397483360 -0.000086630843 -272.986401527304 -0.000004043944 -272.986365038594 0.000036488709 -272.986365279538 -0.000000240944 -272.986365309216 -0.000000029678 -272.986365326741 -0.000000017525 -272.986365328076 -0.000000001335 -272.986365328395 -0.000000000319 -272.986365328455 -0.000000000061 -272.986365328459 -0.000000000004 -272.986365328 11 0.7534 2.695356380818e+02 -1.251912071651e+03 3.984288256670e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342893473 -272.986429398227 -0.000086504754 -272.986433653067 -0.000004254840 -272.986398658324 0.000034994743 -272.986398918145 -0.000000259821 -272.986398940493 -0.000000022348 -272.986398955540 -0.000000015047 -272.986398956697 -0.000000001157 -272.986398956989 -0.000000000292 -272.986398957041 -0.000000000052 -272.986398957046 -0.000000000006 -272.986398957 11 0.7534 2.695081084316e+02 -1.251676160386e+03 3.983267072736e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310852816 -272.986397483912 -0.000086631095 -272.986401527903 -0.000004043991 -272.986365038770 0.000036489133 -272.986365279715 -0.000000240945 -272.986365309391 -0.000000029676 -272.986365326918 -0.000000017527 -272.986365328246 -0.000000001328 -272.986365328568 -0.000000000321 -272.986365328631 -0.000000000063 -272.986365328635 -0.000000000004 -272.986365329 11 0.7534 2.695356380369e+02 -1.251912071319e+03 3.984288255270e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342893595 -272.986429398323 -0.000086504727 -272.986433653015 -0.000004254692 -272.986398658319 0.000034994695 -272.986398918137 -0.000000259817 -272.986398940487 -0.000000022351 -272.986398955534 -0.000000015046 -272.986398956694 -0.000000001160 -272.986398956982 -0.000000000289 -272.986398957035 -0.000000000053 -272.986398957042 -0.000000000007 -272.986398957 11 0.7534 2.695081084632e+02 -1.251676160675e+03 3.983267073999e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310853108 -272.986397484110 -0.000086631001 -272.986401528119 -0.000004044009 -272.986365038945 0.000036489174 -272.986365279889 -0.000000240944 -272.986365309563 -0.000000029675 -272.986365327092 -0.000000017529 -272.986365328424 -0.000000001332 -272.986365328744 -0.000000000320 -272.986365328805 -0.000000000060 -272.986365328812 -0.000000000008 -272.986365329 11 0.7534 2.695356379921e+02 -1.251912070988e+03 3.984288253872e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342893712 -272.986429398197 -0.000086504485 -272.986433652874 -0.000004254677 -272.986398658314 0.000034994560 -272.986398918131 -0.000000259817 -272.986398940482 -0.000000022351 -272.986398955531 -0.000000015049 -272.986398956690 -0.000000001159 -272.986398956980 -0.000000000290 -272.986398957031 -0.000000000051 -272.986398957033 -0.000000000003 -272.986398957 11 0.7534 2.695081084947e+02 -1.251676160964e+03 3.983267075262e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310853403 -272.986397484266 -0.000086630863 -272.986401528229 -0.000004043963 -272.986365039120 0.000036489109 -272.986365280065 -0.000000240945 -272.986365309745 -0.000000029680 -272.986365327270 -0.000000017526 -272.986365328601 -0.000000001331 -272.986365328921 -0.000000000320 -272.986365328983 -0.000000000061 -272.986365328988 -0.000000000005 -272.986365329 11 0.7534 2.695356379474e+02 -1.251912070657e+03 3.984288252478e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342893836 -272.986429398468 -0.000086504632 -272.986433653156 -0.000004254688 -272.986398658311 0.000034994845 -272.986398918129 -0.000000259818 -272.986398940477 -0.000000022348 -272.986398955525 -0.000000015048 -272.986398956683 -0.000000001158 -272.986398956974 -0.000000000291 -272.986398957025 -0.000000000050 -272.986398957032 -0.000000000008 -272.986398957 11 0.7534 2.695081085262e+02 -1.251676161252e+03 3.983267076520e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310853698 -272.986397484248 -0.000086630549 -272.986401528170 -0.000004043923 -272.986365039296 0.000036488874 -272.986365280241 -0.000000240945 -272.986365309915 -0.000000029674 -272.986365327446 -0.000000017530 -272.986365328779 -0.000000001333 -272.986365329100 -0.000000000321 -272.986365329157 -0.000000000057 -272.986365329164 -0.000000000007 -272.986365329 11 0.7534 2.695356379027e+02 -1.251912070328e+03 3.984288251087e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342893952 -272.986429398493 -0.000086504542 -272.986433653174 -0.000004254680 -272.986398658306 0.000034994868 -272.986398918126 -0.000000259820 -272.986398940473 -0.000000022348 -272.986398955523 -0.000000015049 -272.986398956678 -0.000000001155 -272.986398956970 -0.000000000292 -272.986398957021 -0.000000000051 -272.986398957028 -0.000000000007 -272.986398957 11 0.7534 2.695081085576e+02 -1.251676161540e+03 3.983267077778e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310853992 -272.986397484384 -0.000086630393 -272.986401528281 -0.000004043896 -272.986365039470 0.000036488810 -272.986365280419 -0.000000240949 -272.986365310093 -0.000000029673 -272.986365327621 -0.000000017529 -272.986365328953 -0.000000001332 -272.986365329271 -0.000000000318 -272.986365329332 -0.000000000060 -272.986365329339 -0.000000000007 -272.986365329 11 0.7534 2.695356378582e+02 -1.251912069998e+03 3.984288249699e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342894077 -272.986429398478 -0.000086504401 -272.986433653263 -0.000004254785 -272.986398658301 0.000034994961 -272.986398918120 -0.000000259818 -272.986398940470 -0.000000022350 -272.986398955516 -0.000000015046 -272.986398956674 -0.000000001159 -272.986398956965 -0.000000000290 -272.986398957016 -0.000000000052 -272.986398957023 -0.000000000007 -272.986398957 11 0.7534 2.695081085889e+02 -1.251676161826e+03 3.983267079032e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310854287 -272.986397485014 -0.000086630727 -272.986401528918 -0.000004043904 -272.986365039649 0.000036489268 -272.986365280593 -0.000000240944 -272.986365310267 -0.000000029674 -272.986365327795 -0.000000017528 -272.986365329129 -0.000000001334 -272.986365329449 -0.000000000320 -272.986365329507 -0.000000000058 -272.986365329516 -0.000000000009 -272.986365330 11 0.7534 2.695356378138e+02 -1.251912069670e+03 3.984288248314e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342894188 -272.986429398471 -0.000086504283 -272.986433653219 -0.000004254748 -272.986398658297 0.000034994923 -272.986398918115 -0.000000259818 -272.986398940464 -0.000000022349 -272.986398955513 -0.000000015049 -272.986398956671 -0.000000001158 -272.986398956960 -0.000000000289 -272.986398957012 -0.000000000052 -272.986398957018 -0.000000000005 -272.986398957 11 0.7534 2.695081086202e+02 -1.251676162113e+03 3.983267080285e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310854580 -272.986397485114 -0.000086630533 -272.986401529047 -0.000004043933 -272.986365039821 0.000036489226 -272.986365280772 -0.000000240950 -272.986365310444 -0.000000029673 -272.986365327969 -0.000000017525 -272.986365329301 -0.000000001332 -272.986365329622 -0.000000000321 -272.986365329682 -0.000000000061 -272.986365329691 -0.000000000008 -272.986365330 11 0.7534 2.695356377694e+02 -1.251912069343e+03 3.984288246933e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342894298 -272.986429398546 -0.000086504249 -272.986433653381 -0.000004254835 -272.986398658291 0.000034995090 -272.986398918111 -0.000000259820 -272.986398940459 -0.000000022348 -272.986398955507 -0.000000015049 -272.986398956668 -0.000000001161 -272.986398956955 -0.000000000287 -272.986398957008 -0.000000000053 -272.986398957013 -0.000000000006 -272.986398957 11 0.7534 2.695081086514e+02 -1.251676162399e+03 3.983267081533e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310854871 -272.986397485215 -0.000086630344 -272.986401529145 -0.000004043930 -272.986365039997 0.000036489148 -272.986365280940 -0.000000240943 -272.986365310617 -0.000000029677 -272.986365328143 -0.000000017526 -272.986365329476 -0.000000001334 -272.986365329797 -0.000000000321 -272.986365329858 -0.000000000061 -272.986365329865 -0.000000000008 -272.986365330 11 0.7534 2.695356377252e+02 -1.251912069016e+03 3.984288245555e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342894426 -272.986429398575 -0.000086504149 -272.986433653447 -0.000004254872 -272.986398658289 0.000034995158 -272.986398918104 -0.000000259815 -272.986398940456 -0.000000022352 -272.986398955503 -0.000000015047 -272.986398956660 -0.000000001157 -272.986398956950 -0.000000000291 -272.986398957006 -0.000000000055 -272.986398957007 -0.000000000002 -272.986398957 11 0.7534 2.695081086825e+02 -1.251676162683e+03 3.983267082779e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310855162 -272.986397485392 -0.000086630230 -272.986401529319 -0.000004043926 -272.986365040170 0.000036489149 -272.986365281113 -0.000000240944 -272.986365310791 -0.000000029677 -272.986365328318 -0.000000017528 -272.986365329653 -0.000000001335 -272.986365329969 -0.000000000316 -272.986365330032 -0.000000000064 -272.986365330039 -0.000000000007 -272.986365330 11 0.7534 2.695356376811e+02 -1.251912068690e+03 3.984288244181e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342894547 -272.986429398707 -0.000086504160 -272.986433653661 -0.000004254954 -272.986398658285 0.000034995375 -272.986398918099 -0.000000259814 -272.986398940449 -0.000000022350 -272.986398955498 -0.000000015049 -272.986398956655 -0.000000001156 -272.986398956948 -0.000000000293 -272.986398956999 -0.000000000052 -272.986398957004 -0.000000000005 -272.986398957 11 0.7534 2.695081087135e+02 -1.251676162968e+03 3.983267084021e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310855516 -272.986397485630 -0.000086630114 -272.986401529527 -0.000004043896 -272.986365040346 0.000036489181 -272.986365281288 -0.000000240942 -272.986365310965 -0.000000029677 -272.986365328492 -0.000000017527 -272.986365329824 -0.000000001332 -272.986365330145 -0.000000000321 -272.986365330208 -0.000000000063 -272.986365330208 -0.000000000001 -272.986365330 11 0.7534 2.695356376371e+02 -1.251912068365e+03 3.984288242811e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986342894667 -272.986429398714 -0.000086504046 -272.986433653711 -0.000004254997 -272.986398658281 0.000034995430 -272.986398918095 -0.000000259815 -272.986398940447 -0.000000022352 -272.986398955494 -0.000000015047 -272.986398956651 -0.000000001157 -272.986398956941 -0.000000000290 -272.986398956994 -0.000000000053 -272.986398957001 -0.000000000007 -272.986398957 11 0.7534 2.695081087444e+02 -1.251676163250e+03 3.983267085258e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -272.986310855807 -272.986397485831 -0.000086630024 -272.986401529654 -0.000004043823 -272.986365040516 0.000036489139 -272.986365281459 -0.000000240943 -272.986365311136 -0.000000029677 -272.986365328663 -0.000000017527 -272.986365329997 -0.000000001334 -272.986365330315 -0.000000000318 -272.986365330378 -0.000000000063 -272.986365330383 -0.000000000005 -272.986365330 11 0.7534 2.695356375933e+02 -1.251912068041e+03 3.984288241445e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 34359738368 LenX= 34359674990 LenY= 34359648949 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. 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 (Enter /opt/g16/c02-avx2/g16/l716.exe) -10.30412 -10.29454 -1.04563 -0.84483 -0.78379 -0.76061 -0.73636 -0.65630 -0.58134 -0.57977 -0.55963 -0.49213 -0.48978 -0.48327 -0.47935 -0.46694 -0.46432 -0.45324 -0.39551 -0.38734 -0.32195 -0.25254 0.10769 0.13158 0.16226 0.16370 0.16930 0.19131 0.20373 0.21051 0.22213 0.23903 0.25078 0.25091 0.25826 0.26493 0.30736 0.31043 0.33063 0.35259 0.39536 0.45854 0.48491 0.49896 0.50474 0.55465 0.56218 0.57583 0.59158 0.60907 0.63807 0.65150 0.65908 0.70593 0.71419 0.71607 0.72030 0.72867 0.73697 0.73745 0.74713 0.75817 0.76472 0.77710 0.78180 0.79392 0.79857 0.80033 0.80527 0.81401 0.85327 0.87555 0.91098 0.96054 0.97073 1.03538 1.06040 1.15810 1.22572 1.25863 1.29910 1.32934 1.34694 1.41119 1.43442 1.51470 1.55215 1.57427 1.58826 1.65803 1.66289 1.68829 1.71301 1.73247 1.75352 1.75879 1.81002 1.81028 1.82456 1.84621 1.87768 1.87916 1.89445 1.89712 1.90718 1.91817 1.93525 1.96614 1.99495 2.02923 2.04452 2.09358 2.11241 2.12518 2.14167 2.17260 2.24897 2.25017 2.25150 2.29296 2.30936 2.33615 2.39015 2.39114 2.43270 2.44681 2.46779 2.51080 2.58742 2.59795 2.61385 2.69789 2.72205 2.75947 2.89459 2.89932 2.90765 2.93407 2.94390 2.95928 2.97591 3.00424 3.00702 3.01465 3.02590 3.09982 3.16423 3.17017 -10.31894 -10.31581 -10.31580 -10.30951 -10.30433 -10.30418 -10.28295 -1.04380 -0.84440 -0.78315 -0.74080 -0.71359 -0.65549 -0.57944 -0.57872 -0.55939 -0.48804 -0.47937 -0.47873 -0.47427 -0.46477 -0.46130 -0.45284 -0.39416 -0.38618 -0.28649 0.02374 0.12556 0.13645 0.16407 0.16669 0.17090 0.19173 0.20395 0.21506 0.22469 0.24215 0.25342 0.25399 0.25880 0.26725 0.30903 0.31143 0.33065 0.35424 0.39612 0.45860 0.48530 0.50005 0.50538 0.56148 0.57787 0.58396 0.60623 0.61024 0.64296 0.65168 0.67312 0.70791 0.71512 0.71761 0.72387 0.72899 0.73907 0.74160 0.74981 0.76582 0.76923 0.77765 0.78466 0.79863 0.80305 0.80526 0.80928 0.81866 0.86007 0.88118 0.91232 0.96126 0.97477 1.03744 1.06224 1.16185 1.22624 1.26791 1.30019 1.34686 1.36502 1.41517 1.43667 1.51601 1.55359 1.57267 1.58942 1.65856 1.66482 1.68901 1.71421 1.73358 1.75565 1.76006 1.81051 1.81176 1.82684 1.84667 1.87937 1.87972 1.89720 1.90720 1.91134 1.92881 1.93559 1.96662 2.02994 2.03410 2.04823 2.09377 2.11620 2.12648 2.14427 2.17325 2.25223 2.27732 2.27795 2.29407 2.31023 2.33662 2.41721 2.41790 2.43316 2.44746 2.46958 2.51140 2.58805 2.59853 2.61460 2.69895 2.72275 2.76021 2.89495 2.90124 2.91207 2.93426 2.96036 2.96055 2.97592 3.01599 3.01949 3.02194 3.02664 3.10008 3.16458 3.17029 3.74419939e-01 2.44450183e-01 -6.11921325e-05 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1756 0.6409 -0.0000 0.6645 -49.3853 -43.6825 -41.5141 -2.6326 0.0010 0.0004 -4.5247 1.1782 3.3465 -2.6326 0.0010 0.0004 -8.0448 -1.7570 0.0026 4.9040 3.6090 -0.0026 -0.8944 1.9656 -0.0032 -0.0008 -699.7553 -272.5316 -183.1106 -21.8789 -0.0041 -8.4657 -0.0009 0.0115 0.0020 -155.9963 -135.0020 -75.2111 0.0025 -0.0067 -0.4279