Gaussian 16 7-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 34 34 (5D, 7F) def2SVP 168.14979999999997 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0504,-.0523,.0474;1.5455,-.6061,1.3778;2.3422,-1.0548,.2224;3.5796,-.3059,-.2052;3.1775,1.1897,-.1711;1.6691,1.2288,-.4955;1.2618,-1.3557,-.7181;.8367,-1.3262,1.8164;2.0095,.0746,2.0989;4.4398,-.5139,.4487;3.8592,-.6175,-1.2232;3.781,1.8077,-.8532;3.3466,1.5896,.841;1.1858,2.12,-.0707;1.4988,1.2648,-1.5831;1.4908,-1.3064,-1.7881;.4783,-2.0901,-.4329;-1.0108,.0032,.1909;-1.4642,1.262,.907;-1.533,.2023,-1.2347;-1.6105,-1.1547,.6831;-2.9494,1.232,.365;-1.4203,1.1699,2.0012;-.9401,2.1858,.6076;-2.9781,.1205,-.7413;-1.2527,-.6086,-1.9228;-1.2533,1.1718,-1.6766;-2.9146,-1.3017,-.1133;-1.6775,-1.2778,1.7707;-3.6646,1.0158,1.1735;-3.2296,2.2023,-.0737;-3.7771,.2783,-1.4848;-2.9498,-2.0756,-.9042;-3.7543,-1.5094,.5696; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9819738.1.houk_pod_xgold.q/Gau-8111.inp" -scrdir="/work/9819738.1.houk_pod_xgold.q/" nproc=12 mem=24GB #p uwb97xd guess=(mix,always) def2svp irc=(LQA,calcfc,maxpoints=25) 1/10=4,18=10,26=3,38=1,42=25,44=3,45=2,172=1/1,23 2/12=2,17=6,18=5,29=1,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/10=4,18=10,26=3,42=25,44=3,45=2/23(2) 2/29=1/2 99/5=20/99 2/29=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 7/10=1,25=1/1,2,3,16 1/18=10,26=3,42=25,44=3,45=2/23(-8) 2/29=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/5=20,9=1/99 J-TS-ABO-fo_tight_redo_irc 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12 12 12 12 12 1 1 12 1 1 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 1 1 0 1 1 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Maximum points per path 25 Step size 0.100 bohr Integration scheme LQA Initial Hessian CalcFC Hessian evaluation All updating Hessian updating method Bofill 0.10000e-02 0.10000e-05 F 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. -10.31056 -10.31006 -10.29733 -10.29093 -10.28817 -10.28635 -10.27734 -10.27710 -10.24001 -1.03997 -0.96496 -0.88657 -0.82099 -0.81422 -0.78966 -0.78762 -0.76425 -0.70964 -0.67133 -0.64645 -0.62946 -0.62092 -0.59187 -0.58067 -0.56925 -0.55130 -0.53351 -0.52505 -0.51950 -0.51100 -0.49585 -0.47674 -0.46283 -0.45397 -0.44309 -0.43479 -0.43339 -0.42483 -0.42195 -0.41061 -0.40971 -0.39757 -0.39282 -0.38781 -0.36895 -0.32489 -0.22001 0.03202 0.12048 0.14254 0.14798 0.15368 0.16358 0.17345 0.17771 0.18326 0.19075 0.19636 0.20139 0.20858 0.21642 0.22595 0.23026 0.23832 0.24247 0.24975 0.25270 0.25901 0.26360 0.27282 0.28415 0.28881 0.29262 0.30848 0.31140 0.31640 0.32801 0.33021 0.33524 0.36384 0.37315 0.38670 0.41116 0.41755 0.44265 0.45975 0.49242 0.50142 0.51830 0.52551 0.53252 0.54156 0.55425 0.57843 0.59590 0.60112 0.61203 0.62092 0.62725 0.64756 0.65257 0.65873 0.67188 0.68243 0.68871 0.69243 0.70281 0.70929 0.71718 0.72352 0.72891 0.72957 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25.4351 13.5190 0.4902 3.4255 7.4281 0.2780 6.6411 0.1789 -4.4859 1.7333 -2856.1840 -702.0606 -436.0057 9.8986 -9.9764 2.8488 3.4804 -6.8631 4.9894 -614.0278 -542.2563 -187.2397 0.9494 0.9911 3.3248 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3771,-.0625,.0088;1.7462,-.5795,1.3621;2.5665,-1.0131,.1918;3.8135,-.2651,-.2357;3.4205,1.2326,-.195;1.9092,1.2489,-.5267;1.4534,-1.3505,-.7471;1.0671,-1.3046,1.8299;2.2028,.1249,2.0657;4.6853,-.4875,.3973;4.0788,-.5695,-1.2605;4.0224,1.8576,-.8727;3.5817,1.6313,.8196;1.3935,2.1226,-.1009;1.7471,1.2831,-1.6157;1.6746,-1.2837,-1.8184;.7384,-2.1423,-.4789;-1.3295,-.0334,.308;-1.6979,1.2639,.9752;-1.6815,.1766,-1.1611;-1.9873,-1.1317,.7556;-3.1512,1.2948,.3138;-1.752,1.2045,2.0708;-1.0863,2.133,.6867;-3.1644,.1634,-.7895;-1.3693,-.6489,-1.8158;-1.3146,1.1297,-1.5707;-3.2006,-1.2769,-.1732;-2.1041,-1.32,1.8278;-3.9268,1.1305,1.078;-3.3512,2.2676,-.1617;-3.905,.3563,-1.584;-3.1675,-2.0438,-.9685;-4.096,-1.4818,.4355; 0.000000 1.494989 0.000000 1.533566 1.493534 0.000000 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3.068857 1.767658 0.000000 2.217700 3.258311 2.215726 2.849060 3.466282 2.852639 1.095876 3.698567 4.165265 3.822015 2.569348 4.034157 4.369567 3.825144 2.575841 0.000000 2.229574 2.616749 2.250940 3.610937 4.320146 3.587921 1.100041 2.477979 3.709382 4.368566 3.773976 5.190257 4.900011 4.331405 3.747436 1.846019 0.000000 2.723217 3.296879 4.018970 5.176781 4.941424 3.581904 3.254550 3.110641 3.948623 6.032566 5.656580 5.797615 5.210801 3.497115 3.859937 3.887008 3.056550 0.000000 3.485577 3.925535 4.897359 5.846331 5.250557 3.907350 4.442085 3.869520 4.207361 6.644309 6.459902 6.040630 5.294649 3.384066 4.310638 5.066387 4.433068 1.504671 0.000000 3.283395 4.322879 4.614227 5.589796 5.298911 3.800706 3.511480 4.323745 5.049991 6.588293 5.809243 5.953431 5.808632 3.790293 3.631298 3.718547 3.420254 1.525128 2.397165 0.000000 3.608343 3.822572 4.590127 5.948332 5.978093 4.742843 3.760908 3.242478 4.566411 6.713223 6.417056 6.906804 6.217062 4.770076 5.039900 4.478619 3.158279 1.356256 2.423000 2.340694 0.000000 4.737201 5.347591 6.167158 7.158358 6.591668 5.129967 5.415265 5.181679 5.753533 8.037078 7.630671 7.292838 6.760265 4.638043 5.264677 5.872224 5.250768 2.254506 1.597051 2.363418 2.727192 0.000000 3.955839 3.990288 5.205598 6.201157 5.647080 4.489292 4.974221 3.781667 4.099507 6.863129 6.945726 6.514198 5.495113 3.931065 5.083371 5.749619 4.889122 2.195087 1.098501 3.392112 2.691192 2.247861 0.000000 3.368707 3.979525 4.846233 5.532569 4.679656 3.350674 4.543139 4.214366 4.092920 6.345219 6.145989 5.348490 4.696741 2.601844 3.748555 5.056828 4.792251 2.212624 1.101158 2.756096 3.387410 2.259557 1.794713 0.000000 4.616623 5.412516 5.932128 7.012868 6.697506 5.195032 4.859737 5.188659 6.079483 7.965524 7.295355 7.384213 7.088934 5.008620 5.104767 5.154411 4.543579 2.147091 2.544792 1.528763 2.334597 1.580330 3.355566 3.221295 0.000000 3.348944 4.450858 4.433203 5.431819 5.395251 4.001492 3.098617 4.433622 5.331455 6.448399 5.476866 6.020164 6.054471 4.272590 3.672146 3.109334 2.908518 2.211483 3.399521 1.098899 2.688331 3.389456 4.322832 3.752539 2.221579 0.000000 3.340889 4.570720 4.770874 5.479490 4.931954 3.390730 3.806731 4.812773 5.158042 6.518228 5.663229 5.431450 5.471636 3.237262 3.065859 3.849810 4.014053 2.209622 2.578148 1.100403 3.313369 2.636645 3.668453 2.480869 2.228350 1.796285 0.000000 4.739548 5.226362 5.784679 7.086953 7.080740 5.710962 4.689814 4.714553 6.014520 7.945856 7.394088 7.904840 7.446001 5.715549 5.754530 5.145301 4.044501 2.297614 3.167475 2.322993 1.534905 2.617853 3.645688 4.103308 1.567102 2.538935 3.361845 0.000000 4.124145 3.948418 4.958335 6.355158 6.413100 5.315016 4.391656 3.171256 4.548966 6.988219 6.951899 7.411028 6.484926 5.272935 5.784956 5.251109 3.751880 2.136648 2.751061 3.369219 1.094825 3.197740 2.560397 3.776334 3.189858 3.777018 4.263123 2.282169 0.000000 5.540598 5.931956 6.895213 7.974060 7.457471 6.053799 6.199417 5.606652 6.289567 8.789197 8.511677 8.217308 7.529627 5.538908 6.282758 6.752267 5.907540 2.948532 2.235268 3.311355 2.997178 1.101172 2.391803 3.037546 2.237044 4.252233 3.720165 2.808657 3.144724 0.000000 5.274013 6.034180 6.775484 7.599489 6.850397 5.370538 6.042892 6.020670 6.356033 8.513992 8.028754 7.419129 7.030840 4.747261 5.392196 6.372928 6.022597 3.098752 2.243505 2.856358 3.775784 1.101105 2.944765 2.422350 2.203710 3.894837 2.725375 3.547680 4.287638 1.777995 0.000000 5.532921 6.441413 6.849056 7.859970 7.507340 5.976606 5.685584 6.255853 7.118926 8.856153 8.043831 8.099627 7.965774 5.778692 5.727692 5.820367 5.387528 3.219424 3.499228 2.270531 3.371285 2.247308 4.325724 4.032087 1.103140 2.737584 2.703451 2.270232 4.206377 2.772364 2.445857 0.000000 5.053120 5.632129 5.940335 7.241186 7.398284 6.067147 4.677855 5.129317 6.538327 8.121248 7.400539 8.180778 7.890203 6.238123 5.969995 4.974533 3.937705 3.008227 4.108382 2.678702 2.279787 3.576380 4.668175 4.951420 2.214474 2.428415 3.723864 1.105293 3.078005 3.852379 4.390017 2.585214 0.000000 5.670167 5.983636 6.683376 8.030552 8.016370 6.666688 5.675465 5.351017 6.701719 8.837474 8.398538 8.875292 8.293678 6.588868 6.781873 6.198250 4.964192 3.125317 3.685236 3.336016 2.161354 2.935415 3.922250 4.710389 2.252878 3.632731 4.310566 1.101885 2.435627 2.695461 3.868981 2.737423 1.774552 0.000000 1.6366039 0.3886500 0.3660875 Grimme-D2 -0.0313056941 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= 309 309 309 309 309 MxSgAt= 34 MxSgA2= 34. 0 forward 168.14979999999997 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0504,-.0523,.0474;1.5455,-.6061,1.3778;2.3422,-1.0548,.2224;3.5796,-.3059,-.2052;3.1775,1.1897,-.1711;1.6691,1.2288,-.4955;1.2618,-1.3557,-.7181;.8367,-1.3262,1.8164;2.0095,.0746,2.0989;4.4398,-.5139,.4487;3.8592,-.6175,-1.2232;3.781,1.8077,-.8532;3.3466,1.5896,.841;1.1858,2.12,-.0707;1.4988,1.2648,-1.5831;1.4908,-1.3064,-1.7881;.4783,-2.0901,-.4329;-1.0108,.0032,.1909;-1.4642,1.262,.907;-1.533,.2023,-1.2347;-1.6105,-1.1547,.6831;-2.9494,1.232,.365;-1.4203,1.1699,2.0012;-.9401,2.1858,.6076;-2.9781,.1205,-.7413;-1.2527,-.6086,-1.9228;-1.2533,1.1718,-1.6766;-2.9146,-1.3017,-.1133;-1.6775,-1.2778,1.7707;-3.6646,1.0158,1.1735;-3.2296,2.2023,-.0737;-3.7771,.2783,-1.4848;-2.9498,-2.0756,-.9042;-3.7543,-1.5094,.5696; 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0504,-.0523,.0474;1.5456,-.6061,1.3778;2.3422,-1.0547,.2224;3.5796,-.3059,-.2052;3.1775,1.1897,-.1711;1.6691,1.2288,-.4955;1.2618,-1.3557,-.7181;.8367,-1.3262,1.8164;2.0095,.0746,2.0989;4.4398,-.5139,.4487;3.8592,-.6175,-1.2232;3.781,1.8077,-.8532;3.3466,1.5896,.841;1.1857,2.12,-.0707;1.4988,1.2647,-1.583;1.4908,-1.3064,-1.7881;.4783,-2.0901,-.4329;-1.0108,.0032,.1909;-1.4642,1.262,.907;-1.533,.2023,-1.2347;-1.6105,-1.1547,.6831;-2.9494,1.232,.365;-1.4203,1.1699,2.0012;-.9401,2.1858,.6076;-2.9781,.1205,-.7414;-1.2527,-.6086,-1.9228;-1.2533,1.1718,-1.6766;-2.9147,-1.3017,-.1133;-1.6775,-1.2778,1.7707;-3.6646,1.0158,1.1735;-3.2296,2.2023,-.0737;-3.7771,.2783,-1.4848;-2.9498,-2.0756,-.9042;-3.7543,-1.5094,.5696; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0313767395 1 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0201,-.0281,.0466;1.5369,-.5864,1.3724;2.3326,-1.0396,.2198;3.5684,-.2899,-.208;3.164,1.2055,-.1743;1.6555,1.2478,-.4978;1.254,-1.3342,-.72;.8266,-1.3071,1.8091;2.0013,.0916,2.0958;4.4273,-.4951,.4485;3.8499,-.6018,-1.2253;3.7671,1.8225,-.8575;3.3347,1.6055,.8373;1.1771,2.1422,-.074;1.4853,1.2839,-1.5854;1.4823,-1.2882,-1.7903;.4631,-2.0624,-.4316;-.9969,.0238,.182;-1.4654,1.2795,.9011;-1.533,.2221,-1.2404;-1.6031,-1.1386,.6758;-2.95,1.249,.3621;-1.4189,1.1846,1.9951;-.9454,2.2072,.605;-2.9771,.1391,-.7434;-1.2558,-.5885,-1.9302;-1.257,1.1917,-1.6849;-2.9128,-1.2806,-.1132;-1.6717,-1.2548,1.7644;-3.6652,1.0317,1.1703;-3.2311,2.2196,-.0753;-3.7763,.2949,-1.4868;-2.9522,-2.0552,-.9034;-3.7516,-1.4858,.5716; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0314236613 2 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9928,-.0233,.0497;1.5354,-.5851,1.3694;2.3339,-1.0466,.2215;3.565,-.2925,-.2074;3.1568,1.2024,-.1739;1.6481,1.2472,-.4964;1.254,-1.3304,-.7182;.8259,-1.3078,1.8057;1.9982,.0911,2.0957;4.4235,-.493,.4514;3.8483,-.6041,-1.2242;3.7585,1.8191,-.8586;3.3288,1.6026,.8373;1.1749,2.1449,-.0734;1.4778,1.2839,-1.5839;1.4798,-1.2872,-1.7893;.4589,-2.0561,-.428;-.9754,.0271,.1761;-1.4645,1.278,.8989;-1.5292,.2234,-1.2418;-1.5945,-1.1407,.6728;-2.9477,1.2478,.3625;-1.4147,1.1804,1.9927;-.9479,2.2093,.6066;-2.9725,.1394,-.7419;-1.255,-.5869,-1.9339;-1.2573,1.1928,-1.69;-2.9084,-1.2775,-.109;-1.659,-1.2561,1.7618;-3.6634,1.0294,1.17;-3.2294,2.2187,-.0736;-3.7714,.2922,-1.4859;-2.9484,-2.0529,-.8985;-3.7473,-1.4814,.5761; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0314371022 3 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9682,-.021,.0522;1.5348,-.5824,1.366;2.3448,-1.0588,.2245;3.5637,-.2934,-.2068;3.1537,1.2009,-.1738;1.6445,1.2469,-.4956;1.2541,-1.3255,-.7175;.8351,-1.3106,1.8076;1.9924,.0936,2.0958;4.4228,-.4885,.4533;3.8483,-.6054,-1.2233;3.75,1.8182,-.8612;3.3233,1.6007,.8375;1.1737,2.1469,-.0725;1.4714,1.2841,-1.5828;1.474,-1.2836,-1.7899;.4712,-2.0615,-.4313;-.9529,.0348,.1692;-1.4677,1.2759,.8974;-1.528,.2241,-1.2421;-1.5961,-1.1429,.6727;-2.948,1.2477,.3629;-1.4112,1.1773,1.991;-.9497,2.2062,.6062;-2.9705,.14,-.7413;-1.2543,-.5847,-1.9371;-1.2586,1.1927,-1.6945;-2.9082,-1.275,-.1054;-1.6378,-1.2752,1.7605;-3.6649,1.0283,1.169;-3.2305,2.2182,-.0724;-3.7689,.2861,-1.4848;-2.9369,-2.0513,-.8923;-3.7472,-1.4796,.5785; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0314296941 4 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9427,-.0184,.0544;1.5346,-.5795,1.3622;2.3575,-1.0726,.228;3.563,-.2938,-.2065;3.1515,1.1997,-.1739;1.6416,1.2465,-.495;1.2546,-1.3203,-.7166;.8469,-1.313,1.812;1.988,.0973,2.0951;4.425,-.4846,.4525;3.8496,-.6045,-1.2232;3.746,1.8187,-.8623;3.322,1.6007,.8371;1.1742,2.1483,-.0716;1.4706,1.2842,-1.5827;1.4695,-1.2795,-1.7908;.4887,-2.0716,-.4372;-.9321,.0418,.1631;-1.4709,1.2741,.8963;-1.5274,.2248,-1.2422;-1.5987,-1.1442,.6731;-2.9488,1.2477,.3632;-1.4112,1.1771,1.9903;-.9502,2.2016,.6047;-2.9693,.1407,-.7408;-1.2543,-.5839,-1.9379;-1.26,1.1925,-1.6958;-2.9087,-1.2727,-.1022;-1.6239,-1.2961,1.7589;-3.6679,1.0291,1.1678;-3.2324,2.2178,-.0722;-3.7688,.2817,-1.4836;-2.9273,-2.0502,-.8883;-3.7502,-1.4811,.5774; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0314232162 5 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9162,-.0154,.0563;1.5348,-.5767,1.358;2.3702,-1.087,.2318;3.5628,-.2939,-.2063;3.1493,1.1984,-.1739;1.6385,1.246,-.4943;1.2557,-1.315,-.7154;.8579,-1.3147,1.8156;1.984,.1012,2.0936;4.4276,-.4808,.4511;3.8509,-.6031,-1.2234;3.7424,1.8185,-.8633;3.3212,1.6008,.8364;1.1752,2.1501,-.0713;1.4706,1.2846,-1.5827;1.4659,-1.2746,-1.7914;.505,-2.0813,-.4425;-.9121,.0481,.1575;-1.4738,1.2724,.8952;-1.5267,.2254,-1.2424;-1.6008,-1.1452,.6734;-2.9497,1.2475,.3634;-1.4117,1.177,1.9895;-.9515,2.1984,.6037;-2.9682,.1412,-.7402;-1.2545,-.5832,-1.9383;-1.2614,1.1928,-1.6972;-2.9092,-1.2704,-.0992;-1.6128,-1.3147,1.7567;-3.6704,1.0298,1.1668;-3.2336,2.2174,-.0722;-3.7682,.2784,-1.4828;-2.919,-2.0488,-.8851;-3.7533,-1.4827,.5757; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0314212329 6 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8889,-.0123,.0581;1.5351,-.5741,1.3533;2.3824,-1.1014,.2357;3.5631,-.294,-.2061;3.1467,1.1969,-.1738;1.6347,1.2453,-.4934;1.2571,-1.3095,-.7138;.8685,-1.3163,1.8188;1.98,.1054,2.0911;4.4305,-.4765,.4494;3.8523,-.6015,-1.2236;3.7381,1.8176,-.8644;3.3203,1.6006,.8357;1.1765,2.1529,-.0718;1.4703,1.285,-1.5826;1.4627,-1.2686,-1.7915;.5206,-2.09,-.4473;-.8926,.0536,.1523;-1.4762,1.2708,.8941;-1.5256,.2263,-1.2428;-1.6021,-1.1458,.6736;-2.9505,1.2471,.3635;-1.4121,1.1764,1.9884;-.9538,2.1967,.6033;-2.967,.1416,-.7394;-1.2548,-.5825,-1.939;-1.2631,1.1933,-1.6994;-2.9095,-1.268,-.0961;-1.602,-1.3325,1.754;-3.6727,1.0304,1.1658;-3.234,2.217,-.0721;-3.7668,.2757,-1.4824;-2.9111,-2.047,-.8818;-3.7563,-1.4838,.5743; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0314250315 7 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8615,-.0094,.0599;1.5351,-.5717,1.3479;2.3939,-1.1157,.2397;3.5638,-.2943,-.206;3.1433,1.1947,-.1735;1.6298,1.2446,-.4924;1.2589,-1.3037,-.7115;.8792,-1.3177,1.822;1.9756,.11,2.0875;4.4343,-.4714,.4472;3.854,-.5998,-1.224;3.7325,1.8157,-.8659;3.3189,1.6001,.835;1.178,2.1566,-.0729;1.4692,1.2856,-1.5823;1.46,-1.2613,-1.791;.536,-2.0982,-.4521;-.8737,.0585,.1473;-1.4781,1.2694,.8928;-1.524,.2273,-1.2434;-1.6023,-1.1459,.6734;-2.9512,1.2465,.3635;-1.4124,1.1749,1.9871;-.9573,2.1967,.6038;-2.9655,.142,-.7384;-1.2552,-.5816,-1.9403;-1.2653,1.1941,-1.7026;-2.9095,-1.2652,-.0928;-1.5901,-1.3501,1.7506;-3.6746,1.0305,1.1649;-3.234,2.2166,-.072;-3.7646,.2733,-1.4823;-2.9036,-2.0447,-.8784;-3.759,-1.4841,.5732; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0314360589 8 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8343,-.0069,.0619;1.5348,-.5694,1.3419;2.4048,-1.1296,.2438;3.5652,-.2949,-.2058;3.1387,1.1918,-.173;1.6234,1.2436,-.4912;1.2608,-1.2976,-.7087;.8902,-1.319,1.8255;1.9709,.1154,2.0824;4.4392,-.4652,.4446;3.8561,-.5979,-1.2245;3.7253,1.8129,-.8678;3.3167,1.5992,.8342;1.1793,2.161,-.0746;1.467,1.286,-1.5817;1.4577,-1.2522,-1.7896;.5515,-2.1061,-.4572;-.8556,.0631,.1424;-1.4794,1.2679,.8913;-1.5219,.2285,-1.2442;-1.6012,-1.1456,.6729;-2.9517,1.2457,.3633;-1.4124,1.1727,1.9855;-.962,2.1981,.6052;-2.9635,.1424,-.7372;-1.2556,-.5803,-1.9421;-1.2678,1.1951,-1.7067;-2.9092,-1.2619,-.0892;-1.5764,-1.3684,1.7462;-3.6762,1.0304,1.1639;-3.2334,2.2162,-.072;-3.7615,.2712,-1.4826;-2.8966,-2.0419,-.8744;-3.7612,-1.4835,.5728; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0314566722 9 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8082,-.0051,.064;1.534,-.5672,1.3352;2.415,-1.1429,.2479;3.5673,-.2962,-.2055;3.1323,1.1878,-.1723;1.6149,1.2425,-.4896;1.263,-1.2909,-.7053;.9015,-1.3203,1.8295;1.9655,.1218,2.0755;4.4457,-.4577,.4414;3.8587,-.5959,-1.2251;3.7157,1.8089,-.87;3.3133,1.5976,.8333;1.1799,2.1659,-.0765;1.4629,1.2861,-1.5809;1.4564,-1.2406,-1.7873;.5674,-2.1138,-.4633;-.8392,.0674,.1375;-1.48,1.2666,.8896;-1.519,.2302,-1.2455;-1.5987,-1.1446,.6719;-2.9519,1.2446,.3631;-1.4123,1.1694,1.9836;-.9678,2.2008,.6077;-2.9607,.1429,-.7359;-1.2558,-.5788,-1.9445;-1.2705,1.1964,-1.7117;-2.9082,-1.258,-.0849;-1.5595,-1.3881,1.7404;-3.6775,1.0297,1.1628;-3.2323,2.2155,-.0719;-3.7574,.2691,-1.4831;-2.8902,-2.0387,-.8697;-3.7625,-1.4814,.5735; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0314904350 10 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7849,-.0044,.0662;1.5325,-.5651,1.3282;2.4245,-1.1551,.2521;3.5702,-.2983,-.2051;3.1231,1.1823,-.1715;1.6035,1.2408,-.4875;1.2655,-1.2838,-.7014;.9131,-1.3213,1.8342;1.9595,.1297,2.0664;4.454,-.4483,.4376;3.8619,-.5942,-1.2259;3.7027,1.8036,-.8723;3.3078,1.5951,.8323;1.1785,2.1707,-.0781;1.4556,1.2854,-1.5795;1.4565,-1.2258,-1.7841;.5837,-2.1211,-.4708;-.8258,.0716,.1326;-1.4799,1.2654,.8876;-1.5153,.2323,-1.2474;-1.594,-1.143,.6702;-2.9516,1.2432,.3627;-1.4119,1.1647,1.9813;-.9741,2.2048,.6111;-2.9569,.1435,-.7345;-1.2554,-.5767,-1.9475;-1.273,1.1984,-1.7173;-2.9062,-1.2531,-.0799;-1.5376,-1.4104,1.7324;-3.6783,1.0284,1.1615;-3.2308,2.2147,-.0719;-3.7523,.2672,-1.4836;-2.8849,-2.0352,-.8635;-3.7624,-1.4771,.5761; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0315405324 11 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7672,-.0052,.0685;1.5302,-.5629,1.3218;2.4328,-1.1651,.2563;3.5738,-.3013,-.2044;3.1103,1.175,-.1709;1.5888,1.2381,-.4849;1.2684,-1.2765,-.6978;.924,-1.3215,1.8399;1.9528,.1393,2.0558;4.4636,-.4373,.4334;3.8656,-.5936,-1.2264;3.6853,1.7974,-.8744;3.2985,1.5908,.831;1.1731,2.1732,-.0778;1.4431,1.2835,-1.5773;1.4592,-1.2076,-1.7804;.5992,-2.1272,-.4805;-.8174,.0758,.1277;-1.4791,1.2646,.8858;-1.5108,.2351,-1.2501;-1.5868,-1.1408,.6674;-2.9506,1.2419,.362;-1.411,1.1589,1.9789;-.9797,2.2092,.6155;-2.952,.1445,-.7335;-1.2536,-.5742,-1.9509;-1.2743,1.2012,-1.7227;-2.9027,-1.2473,-.0736;-1.5092,-1.4357,1.7213;-3.6783,1.0262,1.1597;-3.2291,2.2138,-.0719;-3.7465,.2653,-1.4838;-2.8819,-2.0318,-.855;-3.7599,-1.4693,.5819; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0316075091 12 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7558,-.0071,.0706;1.5278,-.5611,1.3175;2.4391,-1.1721,.2603;3.577,-.3048,-.2036;3.0942,1.1668,-.1709;1.5717,1.234,-.4819;1.2723,-1.2702,-.6957;.9309,-1.32,1.8448;1.9469,.1481,2.047;4.4712,-.4259,.4311;3.8691,-.5953,-1.226;3.6648,1.7919,-.8757;3.2844,1.5847,.8296;1.1625,2.1712,-.0734;1.4242,1.2812,-1.574;1.4659,-1.1895,-1.7772;.6106,-2.1296,-.4922;-.813,.0795,.1234;-1.4778,1.2645,.8843;-1.5061,.2384,-1.2536;-1.5774,-1.1387,.6632;-2.9486,1.2411,.3612;-1.4096,1.1527,1.9769;-.9825,2.213,.6203;-2.9462,.1458,-.7333;-1.2498,-.571,-1.9546;-1.2735,1.205,-1.7271;-2.8977,-1.241,-.0665;-1.4767,-1.46,1.7068;-3.6768,1.0233,1.1576;-3.2274,2.2135,-.0716;-3.7413,.2633,-1.4835;-2.8834,-2.03,-.8438;-3.7539,-1.4568,.5925; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0316807074 13 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7493,-.0097,.0722;1.5257,-.5598,1.316;2.4425,-1.1761,.2641;3.5783,-.3078,-.2023;3.0768,1.1591,-.1721;1.5541,1.2289,-.4788;1.2766,-1.2657,-.6953;.9348,-1.3188,1.8495;1.9417,.1547,2.042;4.4741,-.4142,.4321;3.872,-.5992,-1.224;3.6426,1.7881,-.8769;3.2663,1.5778,.8279;1.1492,2.1656,-.0646;1.4004,1.2802,-1.5698;1.475,-1.1738,-1.7752;.619,-2.131,-.505;-.8104,.0819,.1199;-1.4759,1.2649,.8834;-1.5015,.2421,-1.2574;-1.5667,-1.1369,.6576;-2.9457,1.2414,.3599;-1.4076,1.1472,1.9752;-.9826,2.2158,.6247;-2.9403,.1473,-.7339;-1.2449,-.5668,-1.9589;-1.2714,1.2095,-1.7306;-2.892,-1.2348,-.0589;-1.4395,-1.4862,1.6895;-3.6743,1.0207,1.1551;-3.2253,2.2143,-.0711;-3.7369,.2608,-1.4829;-2.8883,-2.0303,-.8301;-3.7451,-1.4405,.6077; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0317617825 14 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7436,-.0127,.0735;1.5235,-.5596,1.3165;2.4437,-1.1789,.2678;3.5768,-.3094,-.2006;3.0592,1.1532,-.1747;1.5369,1.2239,-.4758;1.2808,-1.263,-.6961;.9335,-1.3177,1.8518;1.9377,.157,2.0414;4.4714,-.403,.4373;3.8742,-.6044,-1.22;3.6212,1.7863,-.8786;3.2468,1.5721,.8254;1.134,2.1572,-.0523;1.3734,1.2812,-1.5651;1.4858,-1.1635,-1.7741;.6211,-2.1283,-.5163;-.806,.0835,.1164;-1.4732,1.2651,.8828;-1.4968,.2457,-1.2611;-1.5545,-1.1365,.6509;-2.9418,1.2426,.3584;-1.4046,1.1422,1.9741;-.98,2.2175,.6289;-2.9344,.1488,-.7346;-1.2394,-.562,-1.9638;-1.2681,1.2142,-1.7329;-2.8861,-1.2288,-.051;-1.4051,-1.5061,1.6696;-3.6704,1.0192,1.1526;-3.2218,2.2161,-.0709;-3.7328,.2584,-1.482;-2.8979,-2.0321,-.8143;-3.7335,-1.4212,.627; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0318070250 15 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7472,-.017,.0739;1.5202,-.5604,1.3184;2.4423,-1.1796,.2712;3.5735,-.3098,-.1979;3.0444,1.1491,-.1781;1.5229,1.2203,-.4733;1.2831,-1.2621,-.6966;.9402,-1.3232,1.8591;1.9289,.162,2.0409;4.4671,-.3896,.4427;3.8761,-.6073,-1.215;3.6006,1.7838,-.8846;3.2313,1.5709,.8208;1.1246,2.1535,-.0429;1.3514,1.284,-1.5612;1.4886,-1.1507,-1.7738;.6352,-2.141,-.5278;-.8101,.0827,.1153;-1.4689,1.266,.8826;-1.4932,.249,-1.2644;-1.5445,-1.1349,.6436;-2.9375,1.2455,.3563;-1.4014,1.1386,1.9729;-.9767,2.2184,.6305;-2.9293,.1505,-.735;-1.2356,-.557,-1.9687;-1.2675,1.2186,-1.736;-2.8808,-1.2234,-.0439;-1.3523,-1.5575,1.647;-3.6681,1.0225,1.149;-3.2159,2.2193,-.0727;-3.729,.254,-1.4815;-2.8985,-2.0332,-.7995;-3.7251,-1.4064,.6416; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0318997211 16 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7324,-.018,.0755;1.5189,-.5619,1.3197;2.4424,-1.1822,.274;3.57,-.309,-.1955;3.0333,1.1483,-.1818;1.5122,1.2178,-.4714;1.2863,-1.2626,-.6979;.9275,-1.319,1.8538;1.9283,.1564,2.0454;4.4568,-.3812,.4552;3.8784,-.6141,-1.2082;3.5851,1.7841,-.89;3.2146,1.5715,.8168;1.1071,2.1402,-.0274;1.3224,1.2867,-1.5559;1.5031,-1.1514,-1.7723;.6216,-2.1244,-.5333;-.795,.0843,.1109;-1.4671,1.2651,.8819;-1.4897,.2513,-1.2664;-1.5336,-1.1401,.6378;-2.9334,1.2474,.3548;-1.3967,1.1338,1.9723;-.9702,2.2183,.6357;-2.9253,.1515,-.7352;-1.2302,-.5521,-1.9736;-1.2627,1.2223,-1.7346;-2.8775,-1.2193,-.0375;-1.3384,-1.5522,1.6204;-3.6631,1.0258,1.1475;-3.2077,2.2223,-.0751;-3.7261,.2543,-1.4802;-2.9206,-2.0378,-.7835;-3.7107,-1.383,.6662; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0319205502 17 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7465,-.0227,.0743;1.5147,-.5635,1.321;2.4413,-1.1842,.277;3.5662,-.307,-.1915;3.0233,1.149,-.1864;1.5018,1.2166,-.4694;1.2864,-1.2622,-.6987;.9231,-1.3211,1.8546;1.9248,.1522,2.0487;4.4496,-.3697,.4653;3.8845,-.6153,-1.2003;3.5727,1.7841,-.8974;3.2057,1.5786,.8097;1.0959,2.1337,-.0131;1.3024,1.2937,-1.5515;1.5123,-1.1505,-1.7711;.6207,-2.1278,-.5427;-.8047,.0832,.1095;-1.4618,1.2641,.8826;-1.4865,.2528,-1.2689;-1.5287,-1.1382,.6292;-2.9281,1.2499,.3526;-1.3952,1.1272,1.9719;-.9636,2.2162,.6405;-2.9212,.1518,-.7352;-1.2255,-.549,-1.977;-1.2606,1.2256,-1.7338;-2.8754,-1.2162,-.0305;-1.2996,-1.5955,1.6038;-3.6604,1.033,1.1447;-3.1978,2.2246,-.0804;-3.7238,.2532,-1.4784;-2.944,-2.0433,-.7648;-3.6996,-1.3601,.6898; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0319550008 18 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7322,-.0234,.0749;1.512,-.5676,1.3229;2.4356,-1.1814,.2786;3.5606,-.3047,-.1865;3.0134,1.1497,-.1903;1.4923,1.2171,-.4675;1.2892,-1.2662,-.6988;.9278,-1.3307,1.8585;1.9167,.1538,2.049;4.4412,-.3625,.4728;3.8842,-.6126,-1.1935;3.5615,1.7767,-.9096;3.2063,1.5886,.8003;1.0962,2.1401,-.0141;1.2991,1.2973,-1.55;1.506,-1.1462,-1.7728;.634,-2.1413,-.5433;-.7934,.0804,.1077;-1.4568,1.2625,.8823;-1.4839,.2543,-1.2707;-1.5167,-1.1462,.6232;-2.9215,1.2549,.3498;-1.3926,1.1224,1.9714;-.9584,2.2154,.6432;-2.9177,.1542,-.7338;-1.2269,-.548,-1.9798;-1.2627,1.2271,-1.7384;-2.874,-1.2101,-.0233;-1.2727,-1.6298,1.5749;-3.659,1.0452,1.1392;-3.1855,2.2295,-.087;-3.7212,.2515,-1.4766;-2.9444,-2.0384,-.7546;-3.6983,-1.3521,.6954; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0320061059 19 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7417,-.0305,.0752;1.5062,-.5686,1.3243;2.4394,-1.1878,.2837;3.5556,-.2991,-.1805;3.003,1.1543,-.1966;1.4822,1.2145,-.4662;1.2884,-1.2651,-.6995;.9238,-1.3326,1.8599;1.9077,.1541,2.0507;4.4337,-.3465,.4852;3.8863,-.6119,-1.1835;3.5435,1.7735,-.9288;3.1992,1.6056,.7874;1.0797,2.1321,-.0104;1.2803,1.2934,-1.5474;1.5067,-1.1452,-1.7727;.6378,-2.1416,-.5447;-.7987,.0789,.1043;-1.4513,1.2584,.8851;-1.4826,.2548,-1.2729;-1.5119,-1.1502,.6132;-2.9134,1.2621,.3477;-1.388,1.1101,1.9734;-.9452,2.2088,.6535;-2.9147,.1566,-.7315;-1.228,-.5472,-1.9831;-1.2607,1.2275,-1.7399;-2.8716,-1.2067,-.0171;-1.2549,-1.6503,1.5438;-3.6564,1.0658,1.1351;-3.1629,2.2375,-.0968;-3.7206,.2536,-1.4714;-2.9537,-2.0359,-.7454;-3.6901,-1.3409,.7106; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0320148180 20 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7308,-.0287,.0732;1.5057,-.5711,1.3259;2.4348,-1.1832,.2852;3.5528,-.2956,-.1754;2.9979,1.1579,-.2008;1.4773,1.2142,-.4681;1.2922,-1.2702,-.6981;.9107,-1.3257,1.8558;1.9111,.1465,2.0542;4.4247,-.3403,.4964;3.8914,-.6106,-1.1752;3.5398,1.7716,-.936;3.1946,1.6187,.7786;1.0665,2.1259,-.009;1.27,1.2899,-1.5484;1.5207,-1.1601,-1.7695;.6235,-2.1292,-.5427;-.7884,.0753,.1037;-1.446,1.2542,.8873;-1.4815,.2535,-1.2725;-1.5112,-1.1534,.6051;-2.9061,1.2672,.3454;-1.3896,1.0973,1.975;-.9313,2.2033,.6673;-2.9131,.1585,-.7296;-1.2283,-.5494,-1.9824;-1.2562,1.2262,-1.7368;-2.8739,-1.2038,-.0135;-1.2151,-1.7115,1.5211;-3.6523,1.0829,1.1326;-3.1448,2.2424,-.1057;-3.7214,.2591,-1.4667;-2.9776,-2.0356,-.7401;-3.6849,-1.3301,.7248; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0320406007 21 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7381,-.0326,.0719;1.5025,-.5697,1.327;2.4338,-1.1825,.288;3.5497,-.2915,-.1704;2.9916,1.1605,-.2047;1.4707,1.2143,-.4703;1.2936,-1.2717,-.6984;.911,-1.328,1.862;1.908,.1513,2.0526;4.4176,-.3294,.5085;3.8991,-.6095,-1.1658;3.5324,1.7713,-.9426;3.1872,1.6263,.7724;1.0632,2.1288,-.0096;1.262,1.2926,-1.5504;1.5287,-1.1593,-1.769;.6318,-2.1461,-.5481;-.7956,.0702,.1023;-1.4415,1.2492,.8907;-1.4806,.2536,-1.2741;-1.5013,-1.1669,.5994;-2.8992,1.2742,.3431;-1.3923,1.0816,1.977;-.9216,2.1972,.6812;-2.9116,.1627,-.7279;-1.2297,-.5498,-1.984;-1.2549,1.2266,-1.7387;-2.8775,-1.1987,-.009;-1.2242,-1.7079,1.4916;-3.6517,1.1005,1.1269;-3.1265,2.2492,-.1139;-3.7201,.2636,-1.4645;-3.0016,-2.0322,-.7298;-3.6832,-1.3094,.74; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0320541127 22 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7359,-.0367,.0699;1.5,-.5684,1.3265;2.4372,-1.1827,.2912;3.5489,-.2849,-.1644;2.9862,1.1653,-.2079;1.466,1.2128,-.4743;1.2965,-1.2749,-.6976;.9143,-1.3291,1.8636;1.8976,.1599,2.0507;4.4096,-.3176,.5232;3.9058,-.6073,-1.1552;3.5247,1.7744,-.9497;3.1802,1.6353,.7674;1.0589,2.1293,-.02;1.2612,1.289,-1.5551;1.5211,-1.1601,-1.7703;.6449,-2.1499,-.5415;-.7895,.0646,.0989;-1.4364,1.2388,.8964;-1.4811,.2511,-1.2751;-1.5104,-1.1643,.5904;-2.8907,1.2798,.3426;-1.3906,1.057,1.9811;-.9093,2.1857,.7006;-2.9109,.1656,-.7259;-1.2361,-.5521,-1.988;-1.2546,1.2229,-1.742;-2.8807,-1.1948,-.004;-1.205,-1.7433,1.4718;-3.6505,1.119,1.1221;-3.1019,2.2568,-.1189;-3.7198,.2688,-1.4617;-3.0121,-2.0277,-.7207;-3.6828,-1.2974,.7476; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0320617521 23 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7337,-.0405,.067;1.4988,-.5653,1.328;2.4388,-1.1785,.2964;3.549,-.2786,-.1599;2.9805,1.1697,-.2082;1.4622,1.2072,-.4834;1.3022,-1.2808,-.6938;.9114,-1.3234,1.8635;1.8937,.1651,2.0501;4.415,-.3077,.5213;3.9042,-.598,-1.152;3.522,1.779,-.9471;3.1696,1.6426,.7671;1.0436,2.1228,-.0408;1.2658,1.2689,-1.5661;1.5293,-1.1723,-1.7659;.6476,-2.1522,-.5347;-.7928,.0587,.097;-1.4303,1.2325,.9;-1.4833,.2518,-1.2761;-1.5041,-1.1788,.5849;-2.8834,1.2869,.3449;-1.3877,1.0469,1.9833;-.8988,2.177,.7089;-2.9124,.1742,-.7235;-1.2437,-.5533,-1.9881;-1.2514,1.2228,-1.7404;-2.8875,-1.1878,-.0051;-1.2025,-1.7589,1.4566;-3.6435,1.1281,1.124;-3.0897,2.2651,-.1138;-3.7234,.2813,-1.4566;-3.0217,-2.0171,-.7261;-3.6881,-1.2962,.7458; 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def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0320619340 25 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7342,-.0513,.0594;1.4971,-.5561,1.3292;2.4488,-1.1726,.3093;3.5498,-.2643,-.1545;2.9691,1.1771,-.2063;1.457,1.194,-.5076;1.3149,-1.2964,-.6837;.9129,-1.3153,1.8688;1.8806,.1835,2.0484;4.4187,-.2836,.5243;3.9035,-.5866,-1.1474;3.5173,1.7982,-.9306;3.1317,1.6451,.7763;1.0241,2.1188,-.0955;1.2782,1.2276,-1.5957;1.545,-1.1992,-1.7566;.6692,-2.1712,-.5147;-.7944,.0483,.0907;-1.4194,1.2195,.9078;-1.4872,.2577,-1.2775;-1.5123,-1.187,.5714;-2.8725,1.2918,.3581;-1.3745,1.0222,1.9893;-.8807,2.1615,.7249;-2.9143,.1879,-.7194;-1.2557,-.543,-1.997;-1.2496,1.2311,-1.7347;-2.8982,-1.1792,-.0103;-1.2141,-1.7777,1.4408;-3.6303,1.1301,1.1392;-3.0742,2.2758,-.0901;-3.7273,.3072,-1.4485;-3.0437,-2.0012,-.739;-3.6969,-1.2859,.7445; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0312341053 1 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0702,-.039,.0411;1.5437,-.5882,1.3759;2.3413,-1.0324,.2178;3.5804,-.2843,-.2096;3.1805,1.2115,-.1752;1.6723,1.2474,-.5005;1.2591,-1.3397,-.7235;.8364,-1.3078,1.8166;2.0073,.0952,2.0947;4.4418,-.4952,.4416;3.858,-.5956,-1.2283;3.7844,1.8303,-.8562;3.348,1.6113,.8374;1.1839,2.1353,-.0746;1.5019,1.2831,-1.588;1.4889,-1.2872,-1.7932;.483,-2.0803,-.4415;-1.0351,.0201,.1926;-1.4734,1.282,.9056;-1.5435,.2199,-1.2363;-1.6284,-1.1333,.6831;-2.9594,1.2525,.3608;-1.4322,1.1926,2.0001;-.9453,2.202,.6029;-2.9896,.1394,-.7466;-1.26,-.5912,-1.9226;-1.2599,1.1893,-1.6755;-2.927,-1.2853,-.1206;-1.6938,-1.2633,1.7698;-3.6745,1.0374,1.1696;-3.2386,2.2224,-.0793;-3.7884,.2991,-1.49;-2.9579,-2.0585,-.9122;-3.7675,-1.4955,.5604; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0311532972 2 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0934,-.044,.0385;1.5478,-.5889,1.377;2.3474,-1.0297,.2167;3.5875,-.2818,-.2104;3.1892,1.2142,-.1754;1.681,1.2471,-.5017;1.2627,-1.3421,-.7252;.8423,-1.3085,1.8195;2.0105,.0968,2.094;4.4503,-.4948,.4381;3.8633,-.5925,-1.2299;3.7932,1.834,-.8555;3.3551,1.6138,.8376;1.1881,2.1321,-.0748;1.5107,1.2828,-1.5892;1.4928,-1.2868,-1.7946;.4937,-2.0887,-.446;-1.0535,.0185,.1979;-1.4784,1.2832,.908;-1.5492,.2188,-1.234;-1.6419,-1.131,.6868;-2.9648,1.2544,.3599;-1.4399,1.1967,2.0027;-.946,2.1993,.6021;-2.9964,.1397,-.7482;-1.2625,-.5924,-1.9185;-1.2618,1.1881,-1.6707;-2.9349,-1.2875,-.1244;-1.7061,-1.2678,1.7725;-3.6802,1.0406,1.1689;-3.2429,2.224,-.0815;-3.7946,.3013,-1.4919;-2.961,-2.0596,-.9169;-3.7767,-1.5004,.554; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0310594026 3 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1136,-.048,.0361;1.5531,-.5894,1.3772;2.3554,-1.028,.2156;3.5962,-.2797,-.2113;3.1984,1.2166,-.1757;1.6903,1.2468,-.503;1.2679,-1.3442,-.7264;.8497,-1.3093,1.8217;2.0147,.0986,2.093;4.4606,-.4938,.4346;3.8702,-.5893,-1.2317;3.8026,1.8371,-.855;3.3632,1.616,.8377;1.1936,2.1294,-.0755;1.5206,1.2825,-1.5906;1.4976,-1.2872,-1.7959;.504,-2.0952,-.4488;-1.0704,.0171,.2033;-1.4847,1.2844,.9104;-1.5553,.2177,-1.2313;-1.6562,-1.1294,.6906;-2.9713,1.2564,.3589;-1.4493,1.2009,2.0054;-.9482,2.1968,.6018;-3.0038,.1401,-.7498;-1.2658,-.594,-1.9139;-1.2644,1.1867,-1.6658;-2.944,-1.2893,-.1281;-1.7202,-1.2723,1.7754;-3.6873,1.0441,1.1677;-3.248,2.2257,-.0842;-3.8011,.3036,-1.4943;-2.9648,-2.0602,-.9217;-3.7877,-1.5051,.547; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0309566300 4 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1313,-.0513,.034;1.5596,-.5896,1.3771;2.3644,-1.0267,.2145;3.6056,-.2778,-.2123;3.2081,1.2186,-.1759;1.6999,1.2463,-.5042;1.2741,-1.3461,-.7274;.8582,-1.3102,1.8232;2.0201,.1001,2.0919;4.4713,-.4929,.4315;3.8783,-.5865,-1.2334;3.8122,1.84,-.8547;3.3717,1.6178,.8377;1.2001,2.1271,-.0765;1.531,1.2819,-1.592;1.5031,-1.2881,-1.7971;.5147,-2.1006,-.4504;-1.0858,.0157,.2086;-1.4921,1.2853,.9129;-1.5617,.2165,-1.2284;-1.671,-1.128,.6942;-2.9787,1.2584,.3576;-1.4599,1.2046,2.0081;-.9517,2.1945,.6022;-3.0117,.1407,-.7515;-1.2697,-.5955,-1.9093;-1.2673,1.1852,-1.6611;-2.9539,-1.2906,-.1315;-1.7353,-1.2763,1.7781;-3.6956,1.0478,1.166;-3.2536,2.2275,-.087;-3.8075,.3059,-1.4971;-2.9696,-2.0604,-.9262;-3.7997,-1.509,.5402; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0308487241 5 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1478,-.0544,.0321;1.5667,-.5899,1.3768;2.3739,-1.0256,.2134;3.6153,-.2761,-.2133;3.2178,1.2203,-.1763;1.7095,1.2458,-.5054;1.2813,-1.3477,-.7284;.8673,-1.3111,1.8243;2.0259,.1017,2.0907;4.4821,-.4918,.4288;3.8869,-.584,-1.235;3.8216,1.8426,-.8544;3.3803,1.6193,.8377;1.2068,2.125,-.0776;1.5412,1.2813,-1.5933;1.5095,-1.2886,-1.7982;.5276,-2.1072,-.4525;-1.1005,.0142,.2137;-1.5002,1.2859,.9154;-1.568,.2153,-1.2254;-1.6861,-1.1267,.6977;-2.9864,1.2604,.3562;-1.4712,1.2077,2.0109;-.9561,2.1922,.6032;-3.0195,.1415,-.7531;-1.2738,-.597,-1.9049;-1.2703,1.1836,-1.6565;-2.9643,-1.2915,-.1346;-1.7507,-1.2799,1.7808;-3.7047,1.0513,1.1639;-3.2594,2.2294,-.0899;-3.8137,.3082,-1.5003;-2.9753,-2.0604,-.9301;-3.8121,-1.5118,.5337; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0307378954 6 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1637,-.0571,.0303;1.5743,-.5901,1.3764;2.3837,-1.0247,.2123;3.6252,-.2745,-.2143;3.2273,1.2219,-.1767;1.719,1.2452,-.5066;1.289,-1.3494,-.7294;.8768,-1.312,1.8254;2.0324,.103,2.0895;4.493,-.4906,.4264;3.8959,-.5816,-1.2365;3.8309,1.8451,-.8542;3.3888,1.6206,.8376;1.2136,2.1229,-.0787;1.5513,1.2806,-1.5946;1.5166,-1.2892,-1.7993;.5396,-2.1125,-.4543;-1.1149,.0128,.2187;-1.5086,1.2864,.918;-1.5744,.2142,-1.2225;-1.701,-1.1257,.7011;-2.9945,1.2624,.3547;-1.483,1.2104,2.0136;-.9609,2.1899,.6047;-3.0275,.1423,-.7549;-1.2781,-.5986,-1.9005;-1.2734,1.182,-1.6521;-2.9749,-1.292,-.1375;-1.7663,-1.2832,1.7833;-3.7141,1.0549,1.1615;-3.2652,2.2313,-.0929;-3.8199,.3105,-1.5035;-2.9816,-2.0601,-.9336;-3.8248,-1.514,.5276; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0306219366 7 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1781,-.0595,.0286;1.5823,-.5903,1.3757;2.3941,-1.0242,.2113;3.6354,-.273,-.2153;3.237,1.2232,-.1771;1.7285,1.2446,-.5078;1.2973,-1.3508,-.7304;.8868,-1.313,1.8261;2.0394,.1043,2.0883;4.5042,-.4892,.424;3.9054,-.5793,-1.238;3.8403,1.8473,-.8541;3.3976,1.6219,.8374;1.2209,2.1211,-.0798;1.5616,1.2799,-1.5959;1.5243,-1.2899,-1.8004;.552,-2.1176,-.4562;-1.1285,.0114,.2237;-1.5176,1.2868,.9206;-1.5808,.213,-1.2195;-1.7161,-1.1249,.7045;-3.0028,1.2644,.353;-1.4956,1.2129,2.0164;-.9663,2.1876,.6065;-3.0354,.1433,-.7565;-1.2826,-.6003,-1.896;-1.2766,1.1803,-1.6477;-2.9858,-1.2923,-.1401;-1.7826,-1.2861,1.786;-3.7243,1.0587,1.1587;-3.2712,2.2332,-.0962;-3.826,.3128,-1.507;-2.9885,-2.0596,-.9369;-3.838,-1.5156,.5216; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0305042779 8 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1924,-.0617,.027;1.5907,-.5905,1.3752;2.4042,-1.0235,.2102;3.6456,-.2716,-.2162;3.2467,1.2245,-.1775;1.7382,1.2441,-.509;1.3057,-1.3522,-.7314;.8968,-1.3138,1.8267;2.0467,.1054,2.0871;4.515,-.488,.4221;3.915,-.5773,-1.2393;3.8497,1.8494,-.8542;3.4064,1.6229,.8372;1.2287,2.1196,-.0811;1.5718,1.2792,-1.5972;1.5322,-1.2906,-1.8015;.5638,-2.1217,-.4577;-1.1418,.0098,.2285;-1.527,1.2869,.9232;-1.5872,.2117,-1.2165;-1.7309,-1.1242,.7076;-3.0113,1.2663,.3513;-1.5085,1.2148,2.0192;-.9723,2.1855,.6089;-3.0434,.1442,-.7583;-1.2873,-.6019,-1.8917;-1.2798,1.1786,-1.6435;-2.997,-1.2924,-.1425;-1.7987,-1.2888,1.7885;-3.7348,1.0624,1.1556;-3.2771,2.2351,-.0994;-3.8318,.315,-1.5106;-2.9961,-2.0592,-.9397;-3.8511,-1.5164,.5162; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0303798514 9 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2041,-.0631,.0256;1.5997,-.5905,1.3742;2.415,-1.0233,.2092;3.6563,-.2705,-.2172;3.2566,1.2255,-.178;1.748,1.2435,-.5101;1.315,-1.3532,-.7322;.9075,-1.3147,1.8268;2.0549,.1063,2.0857;4.5264,-.4867,.4202;3.9254,-.5754,-1.2407;3.8594,1.851,-.8543;3.4159,1.6238,.8369;1.2371,2.1185,-.0827;1.5827,1.2785,-1.5986;1.5408,-1.2913,-1.8025;.5762,-2.1256,-.4588;-1.1536,.0083,.2333;-1.537,1.2868,.926;-1.5936,.2104,-1.2133;-1.746,-1.1238,.7108;-3.0202,1.2683,.3493;-1.5226,1.2165,2.0221;-.979,2.1833,.6118;-3.0514,.1453,-.7599;-1.2924,-.6038,-1.8872;-1.2832,1.1767,-1.6392;-3.0085,-1.2921,-.1448;-1.8162,-1.2911,1.791;-3.7462,1.0665,1.152;-3.2832,2.2371,-.1031;-3.8376,.3173,-1.5144;-3.0043,-2.0582,-.9425;-3.8653,-1.5168,.5105; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0302636932 10 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2199,-.0654,.024;1.6081,-.5908,1.374;2.4241,-1.022,.208;3.666,-.2692,-.2181;3.2665,1.2267,-.1787;1.7578,1.2432,-.5113;1.323,-1.3546,-.7333;.917,-1.3151,1.8277;2.0625,.1073,2.0848;4.5361,-.4862,.419;3.9347,-.5741,-1.2417;3.8688,1.853,-.8546;3.4245,1.6248,.8365;1.2445,2.1169,-.0836;1.5922,1.278,-1.5997;1.5483,-1.2917,-1.8037;.5869,-2.1288,-.4605;-1.1675,.0064,.238;-1.5464,1.2865,.9287;-1.5998,.2091,-1.2105;-1.7606,-1.123,.7136;-3.0287,1.27,.3475;-1.5352,1.2171,2.0249;-.9849,2.1809,.6149;-3.0592,.1463,-.7618;-1.2969,-.6054,-1.8833;-1.286,1.1748,-1.6352;-3.0196,-1.2919,-.1469;-1.8309,-1.2936,1.7932;-3.7565,1.0699,1.1488;-3.2886,2.239,-.1062;-3.8432,.3193,-1.5181;-3.0129,-2.0581,-.9442;-3.8776,-1.5161,.5067; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0301259711 11 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2234,-.0646,.0233;1.6182,-.5902,1.3718;2.4368,-1.0238,.2072;3.6774,-.269,-.2193;3.2761,1.2269,-.179;1.7671,1.2427,-.5124;1.3339,-1.3545,-.7336;.9295,-1.316,1.8268;2.0727,.1081,2.0825;4.5495,-.4842,.4163;3.9468,-.572,-1.2434;3.8791,1.8531,-.8549;3.436,1.6252,.8358;1.2547,2.1172,-.086;1.6053,1.2772,-1.6014;1.5592,-1.2929,-1.8042;.6007,-2.1319,-.4605;-1.1745,.0052,.2422;-1.5574,1.286,.9315;-1.606,.2077,-1.2069;-1.7752,-1.1242,.7168;-3.038,1.2721,.3452;-1.5526,1.2187,2.028;-.9935,2.1791,.619;-3.067,.1475,-.7631;-1.3032,-.608,-1.8782;-1.29,1.1728,-1.631;-3.0317,-1.2909,-.1486;-1.8529,-1.2948,1.7959;-3.7703,1.0754,1.1436;-3.2949,2.2408,-.1111;-3.8486,.3218,-1.522;-3.0224,-2.0557,-.9476;-3.8946,-1.516,.499; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0300327093 12 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2467,-.0688,.0214;1.6245,-.5907,1.3735;2.4411,-1.0195,.2057;3.6841,-.2672,-.2201;3.2848,1.2284,-.1801;1.776,1.2426,-.5134;1.3387,-1.3565,-.7355;.9373,-1.316,1.8302;2.0796,.1095,2.0818;4.5548,-.4848,.416;3.9532,-.5717,-1.2437;3.8869,1.8553,-.8555;3.4426,1.6262,.8354;1.2604,2.1156,-.087;1.6121,1.2763,-1.6021;1.5649,-1.2919,-1.8056;.609,-2.1357,-.4641;-1.1918,.0025,.2471;-1.5649,1.2852,.9347;-1.6108,.2063,-1.205;-1.7877,-1.1218,.719;-3.0446,1.2734,.3434;-1.5632,1.2168,2.0308;-.998,2.1768,.6237;-3.073,.1482,-.765;-1.3062,-.6095,-1.8752;-1.2911,1.1709,-1.6276;-3.0405,-1.291,-.1506;-1.8631,-1.2966,1.7975;-3.7789,1.0783,1.1402;-3.2977,2.2424,-.1143;-3.8527,.3233,-1.5254;-3.0305,-2.0566,-.9481;-3.9025,-1.5139,.4979; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0298990031 13 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2432,-.0662,.0212;1.6346,-.5895,1.3707;2.4545,-1.0233,.2051;3.6951,-.2676,-.221;3.2938,1.2287,-.1807;1.7844,1.2423,-.5146;1.3496,-1.3556,-.7359;.9506,-1.3159,1.8315;2.0915,.1107,2.0786;4.5675,-.4834,.4143;3.9659,-.5701,-1.245;3.8979,1.8551,-.8561;3.4548,1.6275,.8339;1.2705,2.1159,-.0887;1.6252,1.2759,-1.604;1.5761,-1.2915,-1.8063;.6229,-2.1397,-.4662;-1.1944,.0023,.2504;-1.5759,1.2841,.9379;-1.6161,.2049,-1.2014;-1.8013,-1.1247,.7219;-3.0532,1.2756,.3406;-1.5832,1.215,2.0346;-1.0056,2.1749,.6318;-3.0801,.1493,-.7666;-1.3115,-.6124,-1.8696;-1.2941,1.1688,-1.623;-3.0525,-1.2896,-.1514;-1.8851,-1.2994,1.8001;-3.7939,1.0851,1.1331;-3.3024,2.2444,-.1206;-3.8576,.3256,-1.5299;-3.044,-2.056,-.9489;-3.9196,-1.5102,.4925; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0297984507 14 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2619,-.0691,.0198;1.6424,-.5899,1.371;2.4614,-1.0202,.2038;3.7036,-.2663,-.2221;3.3026,1.2293,-.1817;1.7933,1.2422,-.5153;1.3564,-1.3568,-.7368;.958,-1.3164,1.8299;2.0967,.1114,2.0788;4.5754,-.4825,.4132;3.973,-.5695,-1.2461;3.9041,1.8562,-.8578;3.4611,1.6277,.8333;1.2766,2.115,-.0895;1.6311,1.2758,-1.6043;1.5812,-1.2922,-1.8073;.6309,-2.1398,-.4658;-1.2098,-.0009,.2556;-1.5847,1.2832,.9409;-1.6211,.2033,-1.1987;-1.8146,-1.1229,.7243;-3.0607,1.2773,.3384;-1.5926,1.2155,2.0371;-1.0108,2.1719,.6342;-3.0865,.1504,-.7684;-1.3147,-.6138,-1.8665;-1.2958,1.1666,-1.6199;-3.0627,-1.289,-.1535;-1.8962,-1.3007,1.8017;-3.8019,1.0883,1.1301;-3.3054,2.2464,-.1236;-3.8611,.3272,-1.5336;-3.0495,-2.0547,-.9512;-3.9298,-1.5101,.4893; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0296702625 15 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2711,-.069,.0187;1.6521,-.5898,1.37;2.4727,-1.0206,.203;3.7143,-.2656,-.2233;3.3129,1.2301,-.1827;1.8033,1.2421,-.5164;1.3663,-1.3572,-.7373;.9676,-1.3166,1.8291;2.1046,.1121,2.0786;4.5861,-.4823,.4117;3.9825,-.5687,-1.2476;3.9141,1.8582,-.8582;3.4702,1.6282,.8326;1.2858,2.1138,-.0896;1.6402,1.2762,-1.6052;1.589,-1.2927,-1.8082;.6412,-2.1412,-.4659;-1.2194,-.0026,.2599;-1.595,1.2825,.9432;-1.6273,.2016,-1.1954;-1.8306,-1.1238,.7274;-3.0696,1.279,.3366;-1.6048,1.2173,2.0396;-1.018,2.1689,.6357;-3.0944,.1517,-.7703;-1.3196,-.6157,-1.8623;-1.2986,1.1643,-1.6153;-3.0752,-1.2881,-.1555;-1.9132,-1.3032,1.8045;-3.8123,1.0906,1.1271;-3.3117,2.2486,-.1255;-3.8661,.33,-1.5382;-3.058,-2.0536,-.9532;-3.9444,-1.5099,.4841; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0295422388 16 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2838,-.07,.0177;1.6612,-.5894,1.3693;2.4824,-1.0198,.2019;3.7243,-.2649,-.2244;3.3229,1.2307,-.1836;1.8132,1.2421,-.5172;1.3753,-1.3575,-.7383;.9778,-1.3164,1.8294;2.1138,.1131,2.0771;4.5965,-.4816,.41;3.9922,-.5678,-1.2489;3.9237,1.8588,-.8593;3.4803,1.6289,.8317;1.295,2.1137,-.0906;1.6503,1.2762,-1.6061;1.5981,-1.2925,-1.8092;.6522,-2.143,-.4674;-1.2318,-.0053,.2646;-1.605,1.2816,.9459;-1.6333,.1997,-1.1924;-1.8458,-1.1233,.7301;-3.0781,1.2806,.3346;-1.6186,1.2172,2.0424;-1.0245,2.1661,.6396;-3.1018,.1528,-.7721;-1.325,-.6183,-1.8582;-1.3011,1.1616,-1.6114;-3.087,-1.2873,-.1573;-1.9308,-1.305,1.8066;-3.8235,1.0942,1.1232;-3.317,2.2504,-.129;-3.871,.3323,-1.5421;-3.0676,-2.0528,-.9547;-3.9587,-1.508,.4792; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0294103565 17 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2938,-.07,.0167;1.671,-.5891,1.3685;2.4928,-1.0194,.2009;3.7347,-.2644,-.2255;3.3333,1.2312,-.1846;1.8234,1.2422,-.5182;1.3849,-1.3576,-.7392;.9886,-1.3163,1.8294;2.1232,.114,2.0761;4.607,-.4813,.4087;4.0023,-.5672,-1.2502;3.9339,1.8596,-.8604;3.4907,1.6295,.8307;1.3048,2.1136,-.0916;1.6607,1.2763,-1.6071;1.6072,-1.2923,-1.8102;.6635,-2.1446,-.4686;-1.2421,-.0075,.2689;-1.6154,1.2804,.9486;-1.6392,.1977,-1.1892;-1.8613,-1.1239,.733;-3.0868,1.2823,.3325;-1.6329,1.217,2.0451;-1.0318,2.1632,.6435;-3.1095,.1541,-.7739;-1.3304,-.621,-1.8539;-1.3037,1.1587,-1.6074;-3.0996,-1.2862,-.159;-1.9494,-1.3062,1.8091;-3.8349,1.0976,1.119;-3.3224,2.2524,-.132;-3.8758,.3349,-1.5465;-3.0781,-2.0517,-.9564;-3.9737,-1.506,.4746; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0292792379 18 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3051,-.0702,.0158;1.6806,-.5885,1.3678;2.5027,-1.0188,.1998;3.7449,-.2639,-.2267;3.3437,1.2317,-.1856;1.8336,1.2425,-.5191;1.394,-1.3575,-.7401;.9993,-1.3161,1.8298;2.1328,.1151,2.0748;4.6173,-.4811,.4073;4.0124,-.5666,-1.2514;3.944,1.8601,-.8615;3.5012,1.63,.8297;1.3148,2.1139,-.0927;1.671,1.2765,-1.608;1.616,-1.2918,-1.8111;.6742,-2.1459,-.4699;-1.2536,-.0103,.2735;-1.6257,1.279,.9516;-1.6452,.1956,-1.1861;-1.8766,-1.124,.7356;-3.0953,1.284,.3303;-1.6474,1.2162,2.048;-1.039,2.1602,.6481;-3.1169,.1553,-.7757;-1.3357,-.6239,-1.8496;-1.306,1.1558,-1.6033;-3.112,-1.2851,-.1607;-1.9671,-1.3083,1.8112;-3.8465,1.1017,1.1144;-3.3269,2.2543,-.1357;-3.8805,.3373,-1.5507;-3.0889,-2.0508,-.9577;-3.9883,-1.5034,.4703; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0291480380 19 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3157,-.0698,.0148;1.6903,-.5879,1.3671;2.5124,-1.0182,.1988;3.755,-.2637,-.2278;3.3543,1.2321,-.1868;1.8441,1.2429,-.5201;1.4031,-1.3572,-.741;1.0095,-1.3153,1.8297;2.1427,.116,2.0737;4.6275,-.4812,.4059;4.0223,-.5664,-1.2526;3.9547,1.8603,-.8628;3.512,1.6304,.8285;1.3252,2.1143,-.0938;1.6816,1.2769,-1.6091;1.6249,-1.2913,-1.8121;.6844,-2.1464,-.471;-1.2645,-.0128,.278;-1.6362,1.2774,.9547;-1.6509,.1934,-1.1829;-1.892,-1.1248,.7384;-3.1039,1.2856,.3281;-1.6622,1.2151,2.051;-1.0465,2.1571,.653;-3.1242,.1565,-.7776;-1.341,-.6269,-1.8452;-1.3083,1.1527,-1.5992;-3.1245,-1.284,-.1623;-1.986,-1.3093,1.8136;-3.8581,1.1056,1.1097;-3.3315,2.2562,-.1392;-3.8849,.3399,-1.5551;-3.0999,-2.0498,-.9592;-4.0033,-1.5008,.4657; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0290167992 20 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3267,-.0694,.0138;1.6997,-.5869,1.3662;2.5222,-1.0177,.1977;3.7651,-.2637,-.229;3.365,1.2323,-.188;1.8546,1.2434,-.5212;1.4119,-1.3566,-.7419;1.0196,-1.3144,1.8299;2.1523,.1172,2.0725;4.6377,-.4816,.4045;4.0321,-.5665,-1.2538;3.9654,1.8604,-.8641;3.5229,1.6306,.8273;1.3362,2.1151,-.0951;1.6923,1.2772,-1.6102;1.6334,-1.2904,-1.813;.6945,-2.1469,-.4723;-1.2759,-.0155,.2826;-1.6468,1.2758,.9579;-1.6566,.1912,-1.1796;-1.9073,-1.1253,.741;-3.1123,1.2871,.3259;-1.6771,1.2138,2.0542;-1.054,2.1541,.6583;-3.1314,.1576,-.7794;-1.346,-.6298,-1.8407;-1.3104,1.1496,-1.5949;-3.1368,-1.283,-.164;-2.0039,-1.3118,1.8157;-3.8699,1.1094,1.1049;-3.3358,2.258,-.1429;-3.8892,.3422,-1.5594;-3.1107,-2.049,-.9606;-4.0178,-1.4983,.4614; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0288875123 21 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3367,-.0685,.0128;1.7093,-.5859,1.3655;2.5314,-1.0169,.1966;3.775,-.2637,-.2302;3.376,1.2324,-.1892;1.8654,1.2441,-.5223;1.4208,-1.356,-.7429;1.0294,-1.313,1.8298;2.1625,.1185,2.0712;4.6474,-.4824,.4033;4.0418,-.5668,-1.255;3.9766,1.8601,-.8656;3.5344,1.6309,.8259;1.3471,2.1161,-.0964;1.7033,1.278,-1.6113;1.6423,-1.2897,-1.8141;.7041,-2.1468,-.4736;-1.2864,-.0185,.2874;-1.6574,1.2738,.9612;-1.662,.1888,-1.1761;-1.9229,-1.1264,.7439;-3.1207,1.2886,.3235;-1.6923,1.2124,2.0573;-1.061,2.1505,.6636;-3.1385,.1588,-.7813;-1.351,-.633,-1.836;-1.3121,1.1463,-1.5903;-3.1494,-1.2818,-.1657;-2.0237,-1.3127,1.8181;-3.8817,1.1134,1.0998;-3.3399,2.2599,-.1466;-3.893,.3448,-1.5642;-3.1218,-2.0479,-.9622;-4.0333,-1.4954,.4564; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0287591599 22 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3469,-.0677,.0118;1.7186,-.5846,1.3645;2.541,-1.0163,.1955;3.7851,-.2639,-.2315;3.3868,1.2325,-.1905;1.876,1.2449,-.5233;1.4295,-1.3548,-.7439;1.0396,-1.3116,1.83;2.1721,.1201,2.0698;4.6575,-.483,.4019;4.0516,-.5671,-1.2563;3.9875,1.8598,-.8672;3.5457,1.6311,.8245;1.358,2.1171,-.0973;1.7139,1.2789,-1.6123;1.6507,-1.2881,-1.8151;.7141,-2.1469,-.4753;-1.2975,-.0219,.2923;-1.6676,1.2718,.9645;-1.6674,.186,-1.1726;-1.9389,-1.1269,.7467;-3.1287,1.2902,.3212;-1.7069,1.2109,2.0605;-1.0674,2.1465,.6689;-3.1454,.1599,-.7833;-1.3558,-.6366,-1.8312;-1.3135,1.1426,-1.5858;-3.1621,-1.2807,-.1675;-2.0422,-1.3153,1.8204;-3.893,1.1175,1.0947;-3.3435,2.2617,-.1502;-3.8968,.3474,-1.5687;-3.133,-2.0471,-.9635;-4.0483,-1.4924,.4518; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0286338490 23 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3569,-.0661,.0108;1.7281,-.5832,1.3638;2.5495,-1.0151,.1942;3.7946,-.2641,-.2328;3.398,1.2327,-.1919;1.8871,1.2461,-.5244;1.4378,-1.3538,-.7451;1.049,-1.3095,1.83;2.1826,.1214,2.0685;4.6667,-.4843,.4005;4.0608,-.5677,-1.2576;3.999,1.8592,-.869;3.5576,1.6313,.8229;1.3697,2.1188,-.0986;1.725,1.2801,-1.6135;1.6592,-1.287,-1.8162;.7226,-2.1456,-.4765;-1.3078,-.0255,.2974;-1.6779,1.2693,.968;-1.6722,.183,-1.1688;-1.9549,-1.1286,.7497;-3.1365,1.2917,.3188;-1.7221,1.2088,2.0639;-1.0742,2.1423,.6749;-3.1519,.1611,-.7853;-1.3606,-.6406,-1.8262;-1.3142,1.1385,-1.581;-3.175,-1.2793,-.1693;-2.0633,-1.3159,1.8229;-3.9045,1.1218,1.0892;-3.3464,2.2637,-.154;-3.8997,.3504,-1.5738;-3.1446,-2.0458,-.9651;-4.0644,-1.4888,.4464; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0285088554 24 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3671,-.0647,.0098;1.737,-.5814,1.3627;2.5588,-1.0146,.1932;3.8044,-.2646,-.2341;3.4091,1.2325,-.1934;1.898,1.2472,-.5256;1.4458,-1.3517,-.7459;1.0585,-1.3076,1.83;2.1919,.1232,2.0672;4.6766,-.4854,.399;4.0702,-.5686,-1.259;4.0104,1.8586,-.8706;3.5692,1.6311,.8214;1.3817,2.1205,-.0997;1.7358,1.2814,-1.6146;1.6667,-1.2848,-1.8172;.7315,-2.1449,-.478;-1.3193,-.0292,.3025;-1.688,1.2669,.9716;-1.6772,.18,-1.1652;-1.971,-1.1292,.7524;-3.144,1.2931,.3165;-1.7367,1.2068,2.0672;-1.0806,2.138,.6806;-3.1584,.1622,-.7874;-1.365,-.6445,-1.8212;-1.3149,1.1343,-1.576;-3.1876,-1.2783,-.1712;-2.0818,-1.3193,1.8251;-3.9155,1.1257,1.084;-3.3494,2.2655,-.1575;-3.903,.353,-1.5785;-3.1558,-2.0452,-.9665;-4.0793,-1.4857,.4416; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0283901394 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= 309 309 309 309 309 MxSgAt= 34 MxSgA2= 34. 25 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3771,-.0625,.0088;1.7462,-.5795,1.3621;2.5665,-1.0131,.1918;3.8135,-.2651,-.2357;3.4205,1.2326,-.195;1.9092,1.2489,-.5267;1.4534,-1.3505,-.7471;1.0671,-1.3046,1.8299;2.2028,.1249,2.0657;4.6853,-.4875,.3973;4.0788,-.5695,-1.2605;4.0224,1.8576,-.8727;3.5817,1.6313,.8196;1.3935,2.1226,-.1009;1.7471,1.2831,-1.6157;1.6746,-1.2837,-1.8184;.7384,-2.1423,-.4789;-1.3295,-.0334,.308;-1.6979,1.2639,.9752;-1.6815,.1766,-1.1611;-1.9873,-1.1317,.7556;-3.1512,1.2948,.3138;-1.752,1.2045,2.0708;-1.0863,2.133,.6867;-3.1644,.1634,-.7895;-1.3693,-.6489,-1.8158;-1.3146,1.1297,-1.5707;-3.2006,-1.2769,-.1732;-2.1041,-1.32,1.8278;-3.9268,1.1305,1.078;-3.3512,2.2676,-.1617;-3.905,.3563,-1.584;-3.1675,-2.0438,-.9685;-4.096,-1.4818,.4355; 1 open 1 0 1 -544.623401267107 -544.684188989326 -0.060787722219 -544.760399193126 -0.076210203800 -544.771064747369 -0.010665554243 -544.773698651303 -0.002633903934 -544.775517775360 -0.001819124057 -544.776278215832 -0.000760440472 -544.776756118385 -0.000477902553 -544.777499439056 -0.000743320672 -544.777953785220 -0.000454346164 -544.778171337859 -0.000217552638 -544.778301820415 -0.000130482557 -544.778412523451 -0.000110703036 -544.778468390133 -0.000055866682 -544.778497855533 -0.000029465400 -544.778508199111 -0.000010343578 -544.778511981488 -0.000003782377 -544.778512869677 -0.000000888188 -544.778512995091 -0.000000125415 -544.778513363061 -0.000000367970 -544.778474643658 0.000038719403 -544.778475063206 -0.000000419548 -544.778475069457 -0.000000006251 -544.778475074304 -0.000000004847 -544.778475074614 -0.000000000310 -544.778475074676 -0.000000000062 -544.778475074720 -0.000000000044 -544.778475074737 -0.000000000017 -544.778475074773 -0.000000000036 -544.778475074814 -0.000000000041 -544.778475074891 -0.000000000077 -544.778475075153 -0.000000000262 -544.778475075391 -0.000000000238 -544.778475075522 -0.000000000131 -544.778475075567 -0.000000000044 -544.778475075574 -0.000000000007 -544.778475075566 0.000000000008 -544.778475076 37 -0.0000 5.380483627377e+02 -3.140832944669e+03 1.116530120823e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10231 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 99 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 2.06D-01 1.59D-01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 1.46D-02 1.55D-02. 99 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 3.87D-04 1.96D-03. 99 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 3.98D-06 2.51D-04. 99 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 2.69D-08 1.51D-05. 99 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 1.48D-10 6.49D-07. 91 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 7.71D-13 5.07D-08. 23 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 3.21D-15 3.09D-09. 5 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 3.05D-16 1.85D-09. 2 vectors produced by pass 9 Test12= 2.54D-14 1.00D-09 XBig12= 5.29D-16 1.50D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 715 with 105 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 214.215 4.082 163.340 -4.412 -3.211 152.952 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C C C C C C C H H H H H H H H H H C C C C C H H C H H C H H H H H H 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 13 13 13 13 13 1 1 13 1 1 13 1 1 1 1 1 1 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 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-0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 19 C 13 0.1416 0.2284 0.9632 0.1171 0.9623 -0.2454 0.983 -0.1475 -0.1095 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 20 C 13 0.6854 0.6837 -0.2505 0.3909 -0.0552 0.9188 -0.6143 0.7277 0.305 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 21 C 13 0.9653 -0.1074 0.2381 -0.2524 -0.619 0.7437 -0.0675 0.778 0.6246 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 22 C 13 0.9316 -0.3281 -0.1565 0.3376 0.9405 0.0383 0.1346 -0.0885 0.9869 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 23 H 1 -0.4764 0.7653 0.4328 0.6044 -0.0724 0.7934 0.6385 0.6395 -0.4281 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 24 H 1 0.9802 0.0362 -0.1947 0.1755 0.2962 0.9389 -0.0916 0.9544 -0.284 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 25 C 13 0.7668 0.2837 0.5758 0.6156 -0.5792 -0.5344 0.1819 0.7642 -0.6188 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 26 H 1 0.5242 -0.1971 0.8285 0.7292 -0.3986 -0.5562 0.4399 0.8957 -0.0653 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 27 H 1 0.6846 0.6727 0.2807 -0.282 -0.1107 0.953 -0.6721 0.7316 -0.1139 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 28 C 13 0.7702 0.6374 0.0237 -0.636 0.7703 -0.046 -0.0476 0.0204 0.9987 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 29 H 1 0.7293 0.2703 -0.6285 0.6048 0.1747 0.777 -0.3199 0.9468 0.0361 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 30 H 1 -0.5584 0.7886 -0.2575 0.8272 0.5058 -0.2448 0.0628 0.3497 0.9348 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 31 H 1 0.8148 0.1022 0.5707 -0.5738 0.2826 0.7687 0.0827 0.9538 -0.2889 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 32 H 1 -0.5807 -0.5639 0.5871 -0.6786 0.7338 0.0336 0.4497 0.3789 0.8088 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 33 H 1 1.08948361e+00 7.12838123e-01 -2.05559015e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 1 1 6 1 1 6 1 1 1 1 1 1 -0.000000024 -0.000000249 -0.000000197 -0.000000195 -0.000001658 -0.000000394 -0.000000623 -0.000001398 -0.000000672 -0.000000199 -0.000001183 0.000000794 0.000000518 -0.000000957 0.000001965 0.000000888 -0.000000642 0.000001419 -0.000000105 0.000000336 -0.000001126 -0.000001191 -0.000002259 -0.000000998 -0.000000541 -0.000002897 0.000000434 -0.000000387 -0.000002362 0.000000374 -0.000000018 -0.000000636 -0.000000057 0.000000888 -0.000000889 0.000002319 0.000000380 -0.000002324 0.000002027 0.000000774 -0.000000311 0.000002258 0.000000735 0.000000757 0.000001419 -0.000000208 0.000001017 -0.000000918 -0.000001089 -0.000000054 -0.000001796 0.000000016 0.000000398 -0.000000250 0.000000451 0.000000074 0.000000727 0.000000490 0.000002484 -0.000000121 -0.000001088 -0.000000388 -0.000001007 0.000000396 0.000001121 0.000000531 0.000000025 -0.000001281 0.000000565 0.000000544 -0.000000449 0.000001867 0.000000291 0.000001910 -0.000000953 0.000000119 0.000002029 -0.000001125 0.000000699 0.000001746 0.000000881 -0.000000911 0.000001192 -0.000001356 -0.000000867 -0.000000886 -0.000002004 0.000000203 0.000000472 -0.000000025 0.000000944 0.000001229 0.000001355 0.000000267 0.000002986 -0.000000613 -0.000000685 0.000001947 -0.000002816 -0.000000495 0.000001125 -0.000002507 0.000002986 0.000001202 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 0 1 -544.626786669995 -544.687221023653 -0.060434353657 -544.761833169906 -0.074612146253 -544.772649710582 -0.010816540676 -544.774828676176 -0.002178965595 -544.776374977734 -0.001546301558 -544.776951274593 -0.000576296859 -544.777343577535 -0.000392302942 -544.777910361045 -0.000566783510 -544.778304082773 -0.000393721728 -544.778460750054 -0.000156667282 -544.778553261136 -0.000092511081 -544.778602885959 -0.000049624824 -544.778617457456 -0.000014571497 -544.778629216486 -0.000011759029 -544.778632526358 -0.000003309873 -544.778633364397 -0.000000838038 -544.778633691504 -0.000000327108 -544.778633999609 -0.000000308105 -544.778633965588 0.000000034021 -544.778603930335 0.000030035253 -544.778604348655 -0.000000418320 -544.778604360724 -0.000000012069 -544.778604367501 -0.000000006777 -544.778604372671 -0.000000005170 -544.778604377241 -0.000000004570 -544.778604385764 -0.000000008523 -544.778604404443 -0.000000018679 -544.778604443271 -0.000000038828 -544.778604539027 -0.000000095756 -544.778604612156 -0.000000073129 -544.778604636397 -0.000000024241 -544.778604641764 -0.000000005367 -544.778604642564 -0.000000000799 -544.778604642580 -0.000000000016 -544.778604642585 -0.000000000006 -544.778604642583 0.000000000003 -544.778604643 37 0.0288 5.380275620344e+02 -3.142856327611e+03 1.117553128915e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0288 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.632510270175 -544.692226352417 -0.059716082242 -544.764329050648 -0.072102698231 -544.775772703832 -0.011443653184 -544.777513789933 -0.001741086101 -544.778704894107 -0.001191104174 -544.779041053647 -0.000336159541 -544.779236355391 -0.000195301744 -544.779480195459 -0.000243840068 -544.779676667690 -0.000196472231 -544.779750674061 -0.000074006371 -544.779775745138 -0.000025071077 -544.779782591240 -0.000006846102 -544.779783865597 -0.000001274357 -544.779784665151 -0.000000799554 -544.779744025646 0.000040639505 -544.779744487224 -0.000000461578 -544.779744498304 -0.000000011080 -544.779744505393 -0.000000007090 -544.779744507011 -0.000000001618 -544.779744507726 -0.000000000716 -544.779744508424 -0.000000000697 -544.779744508877 -0.000000000453 -544.779744509355 -0.000000000479 -544.779744509850 -0.000000000495 -544.779744510284 -0.000000000433 -544.779744510522 -0.000000000238 -544.779744510566 -0.000000000044 -544.779744510570 -0.000000000004 -544.779744511 29 0.2675 5.380194023393e+02 -3.144186876641e+03 1.118242053119e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.2675 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.642347895643 -544.700498815867 -0.058150920224 -544.769168474644 -0.068669658777 -544.781394956233 -0.012226481590 -544.782881981176 -0.001487024943 -544.783705984440 -0.000824003264 -544.783810472201 -0.000104487761 -544.783841156137 -0.000030683936 -544.783856897494 -0.000015741357 -544.783867370668 -0.000010473173 -544.783873792412 -0.000006421744 -544.783877050064 -0.000003257653 -544.783877601150 -0.000000551086 -544.783824468831 0.000053132319 -544.783824957048 -0.000000488217 -544.783824967959 -0.000000010910 -544.783824972001 -0.000000004042 -544.783824973016 -0.000000001015 -544.783824973273 -0.000000000257 -544.783824973433 -0.000000000160 -544.783824973473 -0.000000000040 -544.783824973482 -0.000000000009 -544.783824973487 -0.000000000005 -544.783824973499 -0.000000000012 -544.783824973490 0.000000000009 -544.783824973497 -0.000000000007 -544.783824973 26 0.5794 5.380063117794e+02 -3.144066671566e+03 1.118222640979e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.5794 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.652094305401 -544.708858250585 -0.056763945184 -544.775365980092 -0.066507729507 -544.788453697438 -0.013087717346 -544.789981300725 -0.001527603287 -544.790806019560 -0.000824718835 -544.790894673864 -0.000088654304 -544.790921181555 -0.000026507691 -544.790933138378 -0.000011956823 -544.790939081748 -0.000005943370 -544.790943306464 -0.000004224717 -544.790944810083 -0.000001503619 -544.790887251908 0.000057558176 -544.790887768824 -0.000000516917 -544.790887793975 -0.000000025150 -544.790887802504 -0.000000008530 -544.790887810492 -0.000000007988 -544.790887814420 -0.000000003928 -544.790887817548 -0.000000003128 -544.790887817925 -0.000000000377 -544.790887817986 -0.000000000061 -544.790887818006 -0.000000000020 -544.790887818000 0.000000000006 -544.790887818 23 0.7773 5.379741639729e+02 -3.143478267148e+03 1.117972787057e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7773 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.661438559475 -544.717109389551 -0.055670830076 -544.782829007047 -0.065719617496 -544.796639299424 -0.013810292377 -544.798407758938 -0.001768459514 -544.799483349484 -0.001075590546 -544.799654302937 -0.000170953453 -544.799725351185 -0.000071048248 -544.799764883202 -0.000039532017 -544.799777984838 -0.000013101637 -544.799780167733 -0.000002182895 -544.799727413465 0.000052754268 -544.799727913145 -0.000000499680 -544.799727933888 -0.000000020743 -544.799727940651 -0.000000006763 -544.799727944722 -0.000000004071 -544.799727946046 -0.000000001323 -544.799727946778 -0.000000000733 -544.799727946883 -0.000000000105 -544.799727946914 -0.000000000031 -544.799727946907 0.000000000006 -544.799727946914 -0.000000000006 -544.799727947 22 0.8806 5.379321056319e+02 -3.142892346313e+03 1.117721333890e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.8806 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.670562434108 -544.725425400480 -0.054862966372 -544.791358124345 -0.065932723864 -544.805437528181 -0.014079403836 -544.807504026533 -0.002066498353 -544.808790590754 -0.001286564221 -544.808987937679 -0.000197346925 -544.809062684705 -0.000074747026 -544.809095524825 -0.000032840120 -544.809101346001 -0.000005821176 -544.809049510922 0.000051835078 -544.809050044416 -0.000000533494 -544.809050075799 -0.000000031383 -544.809050095295 -0.000000019496 -544.809050102737 -0.000000007442 -544.809050104711 -0.000000001975 -544.809050105319 -0.000000000608 -544.809050105375 -0.000000000056 -544.809050105395 -0.000000000020 -544.809050105403 -0.000000000008 -544.809050105 20 0.9336 5.378884759555e+02 -3.142470415161e+03 1.117547175203e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9336 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.679597185783 -544.733883986487 -0.054286800704 -544.800423963376 -0.066539976889 -544.814174577347 -0.013750613971 -544.816436615530 -0.002262038183 -544.817696605979 -0.001259990449 -544.817849023373 -0.000152417394 -544.817899116047 -0.000050092674 -544.817916566029 -0.000017449982 -544.817918685933 -0.000002119903 -544.817869674649 0.000049011284 -544.817870158552 -0.000000483903 -544.817870175478 -0.000000016926 -544.817870184504 -0.000000009027 -544.817870186789 -0.000000002284 -544.817870187342 -0.000000000553 -544.817870187521 -0.000000000179 -544.817870187519 0.000000000002 -544.817870187534 -0.000000000014 -544.817870188 19 0.9617 5.378482786909e+02 -3.142295354830e+03 1.117490687671e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9617 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.688699799326 -544.742537340675 -0.053837541349 -544.809316018698 -0.066778678023 -544.822192343974 -0.012876325276 -544.824433628206 -0.002241284232 -544.825456072184 -0.001022443977 -544.825553011585 -0.000096939402 -544.825580747483 -0.000027735898 -544.825588431538 -0.000007684054 -544.825589097002 -0.000000665464 -544.825546599968 0.000042497034 -544.825547077136 -0.000000477168 -544.825547089573 -0.000000012437 -544.825547094881 -0.000000005308 -544.825547095798 -0.000000000917 -544.825547095967 -0.000000000169 -544.825547096024 -0.000000000057 -544.825547096025 -0.000000000001 -544.825547096 18 0.9773 5.378161959135e+02 -3.142451589320e+03 1.117592496056e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9773 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.698147896418 -544.751471790878 -0.053323894460 -544.817334785710 -0.065862994832 -544.828974581521 -0.011639795812 -544.830953253755 -0.001978672234 -544.831683241740 -0.000729987985 -544.831741793311 -0.000058551571 -544.831756422753 -0.000014629442 -544.831759553618 -0.000003130865 -544.831721136662 0.000038416956 -544.831721654474 -0.000000517812 -544.831721670937 -0.000000016463 -544.831721681386 -0.000000010449 -544.831721682597 -0.000000001211 -544.831721682800 -0.000000000202 -544.831721682854 -0.000000000054 -544.831721682857 -0.000000000003 -544.831721683 17 0.9865 5.377969598538e+02 -3.143046556042e+03 1.117904288155e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9865 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.708204861903 -544.760686651583 -0.052481789681 -544.823975309913 -0.063288658330 -544.834244980129 -0.010269670216 -544.835808001652 -0.001563021522 -544.836302533792 -0.000494532140 -544.836338517337 -0.000035983545 -544.836346498143 -0.000007980806 -544.836309209817 0.000037288325 -544.836309834084 -0.000000624267 -544.836309873884 -0.000000039800 -544.836309895107 -0.000000021223 -544.836309900076 -0.000000004969 -544.836309900992 -0.000000000916 -544.836309901114 -0.000000000122 -544.836309901135 -0.000000000020 -544.836309901 16 0.9920 5.377955364359e+02 -3.144227334810e+03 1.118497302692e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9920 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.718309212098 -544.769520207476 -0.051210995378 -544.829036444437 -0.059516236961 -544.838070286111 -0.009033841674 -544.839233820608 -0.001163534497 -544.839573895844 -0.000340075236 -544.839597873830 -0.000023977987 -544.839602775675 -0.000004901844 -544.839562007549 0.000040768126 -544.839562606438 -0.000000598890 -544.839562633781 -0.000000027343 -544.839562646887 -0.000000013105 -544.839562649605 -0.000000002718 -544.839562650125 -0.000000000520 -544.839562650205 -0.000000000080 -544.839562650211 -0.000000000005 -544.839562650 16 0.9953 5.378153130228e+02 -3.146089022632e+03 1.119417607016e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9953 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.726461880821 -544.776386328057 -0.049924447236 -544.832599760295 -0.056213432239 -544.840805639808 -0.008205879513 -544.841717457002 -0.000911817194 -544.841971849839 -0.000254392837 -544.841990239036 -0.000018389198 -544.841993829545 -0.000003590508 -544.841946814608 0.000047014937 -544.841947413754 -0.000000599147 -544.841947436471 -0.000000022717 -544.841947446485 -0.000000010014 -544.841947448470 -0.000000001985 -544.841947448826 -0.000000000357 -544.841947448884 -0.000000000057 -544.841947448902 -0.000000000018 -544.841947449 16 0.9972 5.378514036133e+02 -3.148483298223e+03 1.120593383080e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9972 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.732252948809 -544.781177417983 -0.048924469173 -544.835110378660 -0.053932960677 -544.842841953446 -0.007731574786 -544.843618775166 -0.000776821720 -544.843826011351 -0.000207236186 -544.843841714394 -0.000015703043 -544.843844706627 -0.000002992233 -544.843789715855 0.000054990773 -544.843790321121 -0.000000605267 -544.843790341870 -0.000000020749 -544.843790350762 -0.000000008893 -544.843790352459 -0.000000001696 -544.843790352754 -0.000000000296 -544.843790352815 -0.000000000060 -544.843790352819 -0.000000000004 -544.843790353 16 0.9983 5.378910305594e+02 -3.151066502257e+03 1.121861319813e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9983 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.735439325086 -544.783815774860 -0.048376449775 -544.836801094599 -0.052985319739 -544.844338989476 -0.007537894877 -544.845077670423 -0.000738680947 -544.845263555099 -0.000185884676 -544.845278306370 -0.000014751271 -544.845281098890 -0.000002792520 -544.845221820395 0.000059278495 -544.845222439674 -0.000000619279 -544.845222459702 -0.000000020027 -544.845222468259 -0.000000008558 -544.845222469814 -0.000000001554 -544.845222470082 -0.000000000269 -544.845222470136 -0.000000000054 -544.845222470144 -0.000000000008 -544.845222470 16 0.9991 5.379316038867e+02 -3.153719694644e+03 1.123162016415e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9991 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.740392728602 -544.787773204343 -0.047380475742 -544.838269614809 -0.050496410465 -544.845338157909 -0.007068543100 -544.845941206739 -0.000603048831 -544.846091199209 -0.000149992469 -544.846103849639 -0.000012650430 -544.846035232210 0.000068617429 -544.846035969951 -0.000000737741 -544.846036035419 -0.000000065467 -544.846036076813 -0.000000041394 -544.846036082967 -0.000000006154 -544.846036084422 -0.000000001455 -544.846036084540 -0.000000000119 -544.846036084537 0.000000000003 -544.846036085 15 0.9999 5.379579341257e+02 -3.155847875952e+03 1.124215320054e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9999 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.738036524193 -544.785879775619 -0.047843251425 -544.838442439527 -0.052562663908 -544.845759421216 -0.007316981689 -544.846504734378 -0.000745313162 -544.846676160018 -0.000171425640 -544.846690496011 -0.000014335994 -544.846693155281 -0.000002659270 -544.846625862031 0.000067293250 -544.846626460591 -0.000000598560 -544.846626479876 -0.000000019285 -544.846626488240 -0.000000008364 -544.846626489799 -0.000000001559 -544.846626490069 -0.000000000269 -544.846626490134 -0.000000000065 -544.846626490134 0.000000000000 -544.846626490 16 1.0005 5.379973011508e+02 -3.157825241435e+03 1.125172960106e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0005 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.741534466401 -544.788807202498 -0.047272736098 -544.839621674377 -0.050814471879 -544.846471078176 -0.006849403799 -544.847102966131 -0.000631887955 -544.847243431785 -0.000140465654 -544.847256080426 -0.000012648641 -544.847181284340 0.000074796086 -544.847182013933 -0.000000729593 -544.847182079984 -0.000000066050 -544.847182122560 -0.000000042576 -544.847182128852 -0.000000006292 -544.847182130354 -0.000000001502 -544.847182130481 -0.000000000127 -544.847182130488 -0.000000000007 -544.847182130 15 1.0004 5.380114365931e+02 -3.159302338439e+03 1.125905842563e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0004 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.741601205317 -544.788816913861 -0.047215708543 -544.839967203563 -0.051150289702 -544.846931180622 -0.006963977059 -544.847603614586 -0.000672433964 -544.847755326274 -0.000151711687 -544.847768522802 -0.000013196529 -544.847700839632 0.000067683170 -544.847701590875 -0.000000751243 -544.847701660589 -0.000000069714 -544.847701705133 -0.000000044543 -544.847701711791 -0.000000006658 -544.847701713432 -0.000000001641 -544.847701713549 -0.000000000117 -544.847701713548 0.000000000001 -544.847701714 15 1.0015 5.380267463721e+02 -3.160618629696e+03 1.126558027858e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0015 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.742908479902 -544.789951147584 -0.047042667681 -544.840489131316 -0.050537983733 -544.847266647489 -0.006777516172 -544.847900776954 -0.000634129466 -544.848029120895 -0.000128343940 -544.848041184265 -0.000012063371 -544.847971679601 0.000069504665 -544.847972411215 -0.000000731614 -544.847972474250 -0.000000063036 -544.847972516704 -0.000000042454 -544.847972522747 -0.000000006042 -544.847972524257 -0.000000001511 -544.847972524374 -0.000000000117 -544.847972524382 -0.000000000008 -544.847972524 15 1.0017 5.380648300209e+02 -3.162112982189e+03 1.127283305706e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0017 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.747989432863 -544.793634926029 -0.045645493166 -544.840945424888 -0.047310498859 -544.847281122768 -0.006335697880 -544.847750216372 -0.000469093604 -544.847867398634 -0.000117182262 -544.847878400304 -0.000011001669 -544.847825903138 0.000052497166 -544.847826615611 -0.000000712473 -544.847826669143 -0.000000053531 -544.847826707748 -0.000000038605 -544.847826712427 -0.000000004680 -544.847826713701 -0.000000001274 -544.847826713812 -0.000000000110 -544.847826713821 -0.000000000009 -544.847826714 15 1.0025 5.380519563922e+02 -3.162947639199e+03 1.127702702361e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0025 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.738033759468 -544.786105875924 -0.048072116456 -544.840024213401 -0.053918337478 -544.847226023097 -0.007201809696 -544.848094135210 -0.000868112112 -544.848250974201 -0.000156838991 -544.848265412239 -0.000014438039 -544.848268158406 -0.000002746167 -544.848215191319 0.000052967087 -544.848215819988 -0.000000628669 -544.848215841568 -0.000000021580 -544.848215851178 -0.000000009610 -544.848215852963 -0.000000001785 -544.848215853291 -0.000000000329 -544.848215853345 -0.000000000054 -544.848215853346 -0.000000000001 -544.848215853 16 1.0020 5.380724616719e+02 -3.163327755111e+03 1.127885353770e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0020 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.746806431275 -544.792906239279 -0.046099808004 -544.841290306553 -0.048384067274 -544.847824704469 -0.006534397915 -544.848355804957 -0.000531100488 -544.848472624070 -0.000116819114 -544.848483726900 -0.000011102830 -544.848428585720 0.000055141180 -544.848429282479 -0.000000696759 -544.848429339081 -0.000000056601 -544.848429379331 -0.000000040250 -544.848429384355 -0.000000005024 -544.848429385738 -0.000000001383 -544.848429385849 -0.000000000111 -544.848429385859 -0.000000000010 -544.848429386 15 1.0029 5.380819225408e+02 -3.164069859103e+03 1.128249585827e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0029 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.742996822625 -544.790098483933 -0.047101661307 -544.841016306473 -0.050917822540 -544.847851495748 -0.006835189276 -544.848522634380 -0.000671138632 -544.848657818586 -0.000135184206 -544.848670406292 -0.000012587706 -544.848629356039 0.000041050253 -544.848630071403 -0.000000715364 -544.848630139275 -0.000000067872 -544.848630184665 -0.000000045390 -544.848630190673 -0.000000006008 -544.848630192265 -0.000000001592 -544.848630192371 -0.000000000106 -544.848630192397 -0.000000000026 -544.848630192 15 1.0029 5.380893527186e+02 -3.164079302064e+03 1.128249916009e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0029 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.743937704084 -544.790794074037 -0.046856369953 -544.841262666701 -0.050468592664 -544.848002464580 -0.006739797879 -544.848647765859 -0.000645301279 -544.848777062512 -0.000129296654 -544.848789180743 -0.000012118231 -544.848751527396 0.000037653347 -544.848752228834 -0.000000701438 -544.848752294661 -0.000000065828 -544.848752339345 -0.000000044683 -544.848752345120 -0.000000005775 -544.848752346687 -0.000000001568 -544.848752346793 -0.000000000105 -544.848752346809 -0.000000000016 -544.848752347 15 1.0029 5.380898909689e+02 -3.164636579929e+03 1.128524841450e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0029 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.744281046478 -544.791151930869 -0.046870884391 -544.841386581922 -0.050234651053 -544.848147150485 -0.006760568564 -544.848774205533 -0.000627055048 -544.848902495991 -0.000128290459 -544.848914503988 -0.000012007997 -544.848883521123 0.000030982865 -544.848884220083 -0.000000698960 -544.848884285225 -0.000000065142 -544.848884329806 -0.000000044581 -544.848884335398 -0.000000005592 -544.848884336925 -0.000000001527 -544.848884337035 -0.000000000111 -544.848884337048 -0.000000000013 -544.848884337 15 1.0032 5.380783126255e+02 -3.163958410427e+03 1.128193951065e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0032 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.619845315110 -544.681181877269 -0.061336562159 -544.758925704034 -0.077743826765 -544.769994500132 -0.011068796098 -544.772973373105 -0.002978872973 -544.775152899297 -0.002179526192 -544.776083084204 -0.000930184907 -544.776661795648 -0.000578711444 -544.777547703852 -0.000885908204 -544.778055538860 -0.000507835008 -544.778283480931 -0.000227942072 -544.778422323803 -0.000138842871 -544.778545143981 -0.000122820178 -544.778600503172 -0.000055359191 -544.778613258090 -0.000012754919 -544.778614924644 -0.000001666554 -544.778575161428 0.000039763216 -544.778575648747 -0.000000487318 -544.778575655664 -0.000000006917 -544.778575668354 -0.000000012690 -544.778575669325 -0.000000000971 -544.778575669862 -0.000000000537 -544.778575670308 -0.000000000447 -544.778575670831 -0.000000000523 -544.778575671515 -0.000000000684 -544.778575672841 -0.000000001326 -544.778575675017 -0.000000002176 -544.778575676703 -0.000000001687 -544.778575677061 -0.000000000357 -544.778575677109 -0.000000000049 -544.778575677135 -0.000000000025 -544.778575677126 0.000000000009 -544.778575677 32 0.0000 5.380738176276e+02 -3.138845004561e+03 1.115523749757e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.616702323490 -544.678678041947 -0.061975718457 -544.757734143794 -0.079056101847 -544.769471222981 -0.011737079187 -544.772647293995 -0.003176071014 -544.775135031421 -0.002487737426 -544.776089749494 -0.000954718073 -544.776856354268 -0.000766604774 -544.777772446946 -0.000916092678 -544.778234103827 -0.000461656881 -544.778535595039 -0.000301491212 -544.778682883121 -0.000147288082 -544.778809478946 -0.000126595825 -544.778852401415 -0.000042922469 -544.778856232965 -0.000003831550 -544.778856804768 -0.000000571803 -544.778834010507 0.000022794261 -544.778834428195 -0.000000417689 -544.778834433601 -0.000000005406 -544.778834440765 -0.000000007164 -544.778834441336 -0.000000000570 -544.778834441593 -0.000000000258 -544.778834441716 -0.000000000122 -544.778834441772 -0.000000000056 -544.778834441778 -0.000000000007 -544.778834441803 -0.000000000025 -544.778834442 26 0.0000 5.380938519056e+02 -3.136634766155e+03 1.114408953291e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.614305867650 -544.676892504074 -0.062586636423 -544.756954860312 -0.080062356239 -544.769386072928 -0.012431212616 -544.772687941279 -0.003301868350 -544.775353084854 -0.002665143575 -544.776318515993 -0.000965431139 -544.777206515464 -0.000887999471 -544.778145406506 -0.000938891042 -544.778600092582 -0.000454686077 -544.778897960123 -0.000297867541 -544.779045228693 -0.000147268569 -544.779167663560 -0.000122434867 -544.779196598316 -0.000028934756 -544.779198666593 -0.000002068277 -544.779184282799 0.000014383794 -544.779184791796 -0.000000508996 -544.779184805471 -0.000000013675 -544.779184818702 -0.000000013231 -544.779184820858 -0.000000002157 -544.779184821896 -0.000000001038 -544.779184822504 -0.000000000608 -544.779184822869 -0.000000000365 -544.779184823279 -0.000000000410 -544.779184823777 -0.000000000498 -544.779184824270 -0.000000000492 -544.779184824928 -0.000000000658 -544.779184825250 -0.000000000321 -544.779184825262 -0.000000000012 -544.779184825260 0.000000000002 -544.779184825 30 -0.0000 5.381040272246e+02 -3.134098440750e+03 1.113136617502e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.612425689049 -544.675594472008 -0.063168782959 -544.756529361486 -0.080934889477 -544.769540926613 -0.013011565127 -544.772931405862 -0.003390479249 -544.775685695382 -0.002754289519 -544.776658353482 -0.000972658100 -544.777618544090 -0.000960190608 -544.778567471371 -0.000948927281 -544.779012226261 -0.000444754890 -544.779309700957 -0.000297474696 -544.779465674630 -0.000155973673 -544.779575537362 -0.000109862732 -544.779597233695 -0.000021696333 -544.779598401541 -0.000001167846 -544.779580095275 0.000018306266 -544.779580570056 -0.000000474781 -544.779580582735 -0.000000012679 -544.779580591427 -0.000000008692 -544.779580593564 -0.000000002137 -544.779580594643 -0.000000001078 -544.779580595600 -0.000000000957 -544.779580596364 -0.000000000764 -544.779580597198 -0.000000000835 -544.779580598426 -0.000000001228 -544.779580599607 -0.000000001181 -544.779580600364 -0.000000000757 -544.779580600498 -0.000000000134 -544.779580600521 -0.000000000022 -544.779580601 29 -0.0000 5.381093440259e+02 -3.131412233371e+03 1.111792187890e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.610869782028 -544.674604729164 -0.063734947136 -544.756300182924 -0.081695453760 -544.769827948252 -0.013527765328 -544.773279417244 -0.003451468992 -544.776071120280 -0.002791703036 -544.777045845902 -0.000974725622 -544.778051151058 -0.001005305156 -544.779016390413 -0.000965239355 -544.779447727166 -0.000431336753 -544.779744767503 -0.000297040337 -544.779906106650 -0.000161339147 -544.780005483079 -0.000099376429 -544.780022261174 -0.000016778095 -544.780023106220 -0.000000845046 -544.780003658246 0.000019447974 -544.780004102684 -0.000000444438 -544.780004113294 -0.000000010611 -544.780004119867 -0.000000006573 -544.780004121520 -0.000000001653 -544.780004122418 -0.000000000898 -544.780004123290 -0.000000000872 -544.780004123942 -0.000000000652 -544.780004124637 -0.000000000694 -544.780004125717 -0.000000001080 -544.780004126687 -0.000000000970 -544.780004127421 -0.000000000734 -544.780004127554 -0.000000000132 -544.780004127566 -0.000000000012 -544.780004127567 -0.000000000001 -544.780004128 30 -0.0000 5.381137075632e+02 -3.128697673790e+03 1.110434057428e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.609473591007 -544.673775197524 -0.064301606517 -544.756309335330 -0.082534137806 -544.770182859825 -0.013873524495 -544.773673098213 -0.003490238389 -544.776471188222 -0.002798090008 -544.777448062032 -0.000976873810 -544.778491324603 -0.001043262571 -544.779485583577 -0.000994258975 -544.779905233234 -0.000419649656 -544.780195538095 -0.000290304861 -544.780352072981 -0.000156534886 -544.780445091228 -0.000093018247 -544.780459231770 -0.000014140542 -544.780459753503 -0.000000521733 -544.780444417922 0.000015335580 -544.780444874343 -0.000000456421 -544.780444882520 -0.000000008177 -544.780444890844 -0.000000008324 -544.780444892164 -0.000000001320 -544.780444892888 -0.000000000724 -544.780444893537 -0.000000000649 -544.780444894017 -0.000000000480 -544.780444894537 -0.000000000520 -544.780444895248 -0.000000000711 -544.780444895950 -0.000000000702 -544.780444896596 -0.000000000646 -544.780444896722 -0.000000000126 -544.780444896734 -0.000000000012 -544.780444896715 0.000000000019 -544.780444897 30 -0.0000 5.381170592591e+02 -3.125970201368e+03 1.109069521953e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.608407170810 -544.673212745398 -0.064805574588 -544.756439195546 -0.083226450148 -544.770591911396 -0.014152715850 -544.774099069200 -0.003507157804 -544.776879531041 -0.002780461842 -544.777862431500 -0.000982900459 -544.778939980371 -0.001077548871 -544.779951073337 -0.001011092966 -544.780365751903 -0.000414678566 -544.780645181735 -0.000279429832 -544.780796186070 -0.000151004335 -544.780881011477 -0.000084825407 -544.780894886920 -0.000013875442 -544.780895396521 -0.000000509601 -544.780890093028 0.000005303493 -544.780890528193 -0.000000435165 -544.780890534698 -0.000000006505 -544.780890542809 -0.000000008110 -544.780890543912 -0.000000001103 -544.780890544517 -0.000000000605 -544.780890545121 -0.000000000604 -544.780890545713 -0.000000000592 -544.780890546387 -0.000000000675 -544.780890547335 -0.000000000948 -544.780890548080 -0.000000000745 -544.780890548497 -0.000000000417 -544.780890548550 -0.000000000053 -544.780890548574 -0.000000000024 -544.780890549 29 -0.0000 5.381170221841e+02 -3.123184305616e+03 1.107677646670e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.607433770408 -544.672734817956 -0.065301047548 -544.756647983413 -0.083913165458 -544.771019692288 -0.014371708874 -544.774533884557 -0.003514192269 -544.777286375209 -0.002752490652 -544.778280647280 -0.000994272072 -544.779388648599 -0.001108001319 -544.780408230481 -0.001019581882 -544.780818505765 -0.000410275284 -544.781088679250 -0.000270173485 -544.781238392222 -0.000149712973 -544.781315210204 -0.000076817982 -544.781325712566 -0.000010502362 -544.781327457770 -0.000001745203 -544.781327883431 -0.000000425662 -544.781327889092 -0.000000005660 -544.781327913525 -0.000000024433 -544.781327916000 -0.000000002475 -544.781327917913 -0.000000001913 -544.781327919373 -0.000000001460 -544.781327920109 -0.000000000736 -544.781327920792 -0.000000000683 -544.781327921786 -0.000000000995 -544.781327922968 -0.000000001182 -544.781327923976 -0.000000001008 -544.781327924083 -0.000000000107 -544.781327924094 -0.000000000011 -544.781327924 28 -0.0000 5.381178571889e+02 -3.120436991402e+03 1.106304240328e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.606914645283 -544.672593334892 -0.065678689610 -544.756931170256 -0.084337835363 -544.771485868857 -0.014554698601 -544.774990518401 -0.003504649545 -544.777703237048 -0.002712718647 -544.778699543083 -0.000996306035 -544.779816725231 -0.001117182148 -544.780834660898 -0.001017935667 -544.781238974574 -0.000404313676 -544.781508025113 -0.000269050539 -544.781656920615 -0.000148895501 -544.781735262505 -0.000078341890 -544.781744055752 -0.000008793248 -544.781748370842 -0.000004315090 -544.781748802501 -0.000000431659 -544.781748807925 -0.000000005424 -544.781748839185 -0.000000031260 -544.781748842449 -0.000000003264 -544.781748844885 -0.000000002436 -544.781748846337 -0.000000001452 -544.781748846888 -0.000000000551 -544.781748847375 -0.000000000487 -544.781748848047 -0.000000000673 -544.781748848905 -0.000000000858 -544.781748849902 -0.000000000997 -544.781748850053 -0.000000000150 -544.781748850059 -0.000000000007 -544.781748850 28 -0.0000 5.381121163572e+02 -3.117588360958e+03 1.104884449192e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.605915725386 -544.672100434076 -0.066184708690 -544.757257481937 -0.085157047861 -544.771866222966 -0.014608741028 -544.775365101742 -0.003498878777 -544.778045359419 -0.002680257676 -544.779068722030 -0.001023362612 -544.780234897182 -0.001166175152 -544.781260021730 -0.001025124547 -544.781660506141 -0.000400484412 -544.781925563374 -0.000265057233 -544.782066459237 -0.000140895863 -544.782130716142 -0.000064256905 -544.782137514571 -0.000006798429 -544.782146406557 -0.000008891986 -544.782146851405 -0.000000444847 -544.782146860290 -0.000000008886 -544.782146884752 -0.000000024462 -544.782146888283 -0.000000003531 -544.782146890667 -0.000000002384 -544.782146891958 -0.000000001290 -544.782146892401 -0.000000000444 -544.782146892688 -0.000000000287 -544.782146893054 -0.000000000366 -544.782146893649 -0.000000000595 -544.782146894337 -0.000000000688 -544.782146894470 -0.000000000133 -544.782146894479 -0.000000000009 -544.782146894 28 -0.0000 5.381200608175e+02 -3.115038090022e+03 1.103604478162e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.606396902473 -544.672686352745 -0.066289450272 -544.757500878634 -0.084814525889 -544.772381530750 -0.014880652116 -544.775840691082 -0.003459160332 -544.778463119581 -0.002622428499 -544.779451855311 -0.000988735730 -544.780568314876 -0.001116459565 -544.781571094831 -0.001002779955 -544.781973314811 -0.000402219980 -544.782234182315 -0.000260867504 -544.782384782998 -0.000150600683 -544.782464110037 -0.000079327039 -544.782474212091 -0.000010102054 -544.782485631866 -0.000011419775 -544.782486095557 -0.000000463691 -544.782486099553 -0.000000003995 -544.782486132069 -0.000000032516 -544.782486134817 -0.000000002748 -544.782486136570 -0.000000001753 -544.782486137578 -0.000000001008 -544.782486138006 -0.000000000428 -544.782486138280 -0.000000000274 -544.782486138575 -0.000000000295 -544.782486138979 -0.000000000404 -544.782486139660 -0.000000000681 -544.782486139899 -0.000000000239 -544.782486139925 -0.000000000025 -544.782486139925 -0.000000000000 -544.782486140 29 -0.0000 5.380920503257e+02 -3.111934916166e+03 1.102072232673e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.604576091468 -544.671527688048 -0.066951596580 -544.757938308916 -0.086410620868 -544.772495960034 -0.014557651118 -544.775973055013 -0.003477094979 -544.778599938086 -0.002626883073 -544.779677307916 -0.001077369830 -544.780926457306 -0.001249149389 -544.781976194654 -0.001049737349 -544.782360130134 -0.000383935479 -544.782598851237 -0.000238721103 -544.782724460386 -0.000125609149 -544.782768547597 -0.000044087212 -544.782774069691 -0.000005522093 -544.782798140641 -0.000024070950 -544.782798611199 -0.000000470558 -544.782798619303 -0.000000008104 -544.782798640425 -0.000000021122 -544.782798643344 -0.000000002919 -544.782798645152 -0.000000001808 -544.782798646638 -0.000000001487 -544.782798647518 -0.000000000879 -544.782798648271 -0.000000000753 -544.782798649477 -0.000000001207 -544.782798650911 -0.000000001434 -544.782798651777 -0.000000000866 -544.782798651852 -0.000000000075 -544.782798651852 -0.000000000001 -544.782798652 28 -0.0000 5.381330709835e+02 -3.110325230544e+03 1.101240012028e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.605959222737 -544.672763585622 -0.066804362885 -544.758186104636 -0.085422519014 -544.773113052734 -0.014926948098 -544.776519531682 -0.003406478949 -544.779059016988 -0.002539485306 -544.780053391197 -0.000994374209 -544.781184167580 -0.001130776383 -544.782195558140 -0.001011390561 -544.782588154846 -0.000392596705 -544.782829653497 -0.000241498652 -544.782973461447 -0.000143807950 -544.783046032508 -0.000072571061 -544.783058729065 -0.000012696557 -544.783059123258 -0.000000394192 -544.783084332921 -0.000025209664 -544.783084802408 -0.000000469487 -544.783084808748 -0.000000006340 -544.783084818609 -0.000000009861 -544.783084819603 -0.000000000994 -544.783084819919 -0.000000000317 -544.783084820120 -0.000000000201 -544.783084820269 -0.000000000149 -544.783084820397 -0.000000000127 -544.783084820589 -0.000000000192 -544.783084820810 -0.000000000222 -544.783084821051 -0.000000000241 -544.783084821197 -0.000000000146 -544.783084821203 -0.000000000006 -544.783084821212 -0.000000000010 -544.783084821 30 -0.0000 5.380787399950e+02 -3.107033612586e+03 1.099630909488e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.604500365802 -544.671901452995 -0.067401087193 -544.758543015308 -0.086641562313 -544.773301973059 -0.014758957751 -544.776728616301 -0.003426643242 -544.779284192188 -0.002555575887 -544.780351544564 -0.001067352376 -544.781575676665 -0.001224132101 -544.782599791510 -0.001024114845 -544.782987029610 -0.000387238101 -544.783231559047 -0.000244529436 -544.783358174562 -0.000126615515 -544.783409753346 -0.000051578784 -544.783415492879 -0.000005739533 -544.783440519156 -0.000025026276 -544.783440970018 -0.000000450862 -544.783440983014 -0.000000012996 -544.783440994989 -0.000000011975 -544.783440998221 -0.000000003232 -544.783441000618 -0.000000002397 -544.783441002596 -0.000000001978 -544.783441003757 -0.000000001161 -544.783441004815 -0.000000001058 -544.783441006680 -0.000000001865 -544.783441008595 -0.000000001914 -544.783441009383 -0.000000000788 -544.783441009442 -0.000000000059 -544.783441009461 -0.000000000019 -544.783441009 28 -0.0000 5.381125206955e+02 -3.105276450076e+03 1.098730071684e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.605004334513 -544.672456517320 -0.067452182807 -544.758982474643 -0.086525957323 -544.773747049605 -0.014764574962 -544.777130818914 -0.003383769309 -544.779637222909 -0.002506403994 -544.780692325089 -0.001055102181 -544.781897671419 -0.001205346329 -544.782896682630 -0.000999011211 -544.783292119758 -0.000395437128 -544.783535201571 -0.000243081814 -544.783666611685 -0.000131410114 -544.783723320531 -0.000056708846 -544.783728534400 -0.000005213869 -544.783750605365 -0.000022070964 -544.783751076469 -0.000000471104 -544.783751088823 -0.000000012354 -544.783751107788 -0.000000018965 -544.783751111384 -0.000000003596 -544.783751113944 -0.000000002560 -544.783751115243 -0.000000001298 -544.783751115632 -0.000000000389 -544.783751115894 -0.000000000263 -544.783751116296 -0.000000000402 -544.783751116890 -0.000000000594 -544.783751117687 -0.000000000797 -544.783751117859 -0.000000000172 -544.783751117869 -0.000000000010 -544.783751118 28 -0.0000 5.380973851877e+02 -3.102436263080e+03 1.097320123821e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.604457666036 -544.672250757020 -0.067793090985 -544.759308241153 -0.087057484133 -544.774012791302 -0.014704550149 -544.777392237762 -0.003379446460 -544.779883421969 -0.002491184207 -544.780968276923 -0.001084854954 -544.782201860368 -0.001233583444 -544.783201530569 -0.000999670202 -544.783600554705 -0.000399024136 -544.783841389623 -0.000240834917 -544.783967366904 -0.000125977282 -544.784011580099 -0.000044213194 -544.784017238165 -0.000005658066 -544.784037714675 -0.000020476511 -544.784038238812 -0.000000524137 -544.784038257567 -0.000000018754 -544.784038273337 -0.000000015771 -544.784038278979 -0.000000005642 -544.784038282843 -0.000000003864 -544.784038285200 -0.000000002357 -544.784038286175 -0.000000000975 -544.784038287006 -0.000000000832 -544.784038288784 -0.000000001777 -544.784038291054 -0.000000002270 -544.784038292191 -0.000000001137 -544.784038292282 -0.000000000091 -544.784038292288 -0.000000000006 -544.784038292 28 -0.0000 5.381028068307e+02 -3.099971670563e+03 1.096084384079e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.604663031182 -544.672579453407 -0.067916422225 -544.759713869344 -0.087134415937 -544.774363881060 -0.014650011715 -544.777713243028 -0.003349361968 -544.780165645717 -0.002452402689 -544.781252033249 -0.001086387532 -544.782477949559 -0.001225916310 -544.783473626135 -0.000995676576 -544.783869421534 -0.000395795400 -544.784111956478 -0.000242534943 -544.784229871833 -0.000117915355 -544.784275336648 -0.000045464815 -544.784282770405 -0.000007433757 -544.784301852483 -0.000019082078 -544.784302356169 -0.000000503686 -544.784302376027 -0.000000019858 -544.784302384893 -0.000000008866 -544.784302390167 -0.000000005274 -544.784302393986 -0.000000003819 -544.784302397487 -0.000000003500 -544.784302399702 -0.000000002216 -544.784302402151 -0.000000002449 -544.784302406924 -0.000000004773 -544.784302410758 -0.000000003834 -544.784302411683 -0.000000000925 -544.784302411755 -0.000000000072 -544.784302411763 -0.000000000008 -544.784302412 28 -0.0000 5.380954041348e+02 -3.097300550938e+03 1.094753742418e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.604463485094 -544.672602615028 -0.068139129934 -544.760047838084 -0.087445223055 -544.774614676049 -0.014566837965 -544.777954409164 -0.003339733115 -544.780386314369 -0.002431905205 -544.781491228017 -0.001104913649 -544.782732460844 -0.001241232826 -544.783735973937 -0.001003513093 -544.784129174318 -0.000393200381 -544.784364382279 -0.000235207961 -544.784480960401 -0.000116578122 -544.784523035995 -0.000042075594 -544.784527508255 -0.000004472260 -544.784545140224 -0.000017631969 -544.784545617770 -0.000000477546 -544.784545630269 -0.000000012499 -544.784545642537 -0.000000012267 -544.784545646017 -0.000000003481 -544.784545648911 -0.000000002894 -544.784545651978 -0.000000003067 -544.784545654314 -0.000000002336 -544.784545656720 -0.000000002406 -544.784545661003 -0.000000004283 -544.784545664621 -0.000000003618 -544.784545665420 -0.000000000799 -544.784545665494 -0.000000000074 -544.784545665490 0.000000000004 -544.784545665 28 -0.0000 5.380957239835e+02 -3.094787389660e+03 1.093496993693e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.604688077424 -544.672908778206 -0.068220700781 -544.760451762838 -0.087542984632 -544.774893431631 -0.014441668794 -544.778210328309 -0.003316896678 -544.780610317090 -0.002399988781 -544.781720630490 -0.001110313400 -544.782969876113 -0.001249245623 -544.783973843830 -0.001003967717 -544.784359546329 -0.000385702499 -544.784587706930 -0.000228160602 -544.784709101265 -0.000121394335 -544.784748325728 -0.000039224462 -544.784751965304 -0.000003639577 -544.784772016346 -0.000020051042 -544.784772510341 -0.000000493995 -544.784772527425 -0.000000017084 -544.784772539090 -0.000000011665 -544.784772543518 -0.000000004428 -544.784772546778 -0.000000003260 -544.784772549780 -0.000000003001 -544.784772552008 -0.000000002228 -544.784772554040 -0.000000002032 -544.784772557831 -0.000000003791 -544.784772561979 -0.000000004148 -544.784772563379 -0.000000001400 -544.784772563476 -0.000000000097 -544.784772563481 -0.000000000005 -544.784772563 28 -0.0000 5.380917850313e+02 -3.092229462230e+03 1.092220291662e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.604630600485 -544.673006699861 -0.068376099376 -544.760777447544 -0.087770747682 -544.775107129990 -0.014329682446 -544.778409449267 -0.003302319277 -544.780789758914 -0.002380309647 -544.781916612878 -0.001126853964 -544.783190815271 -0.001274202393 -544.784193108167 -0.001002292896 -544.784574718160 -0.000381609993 -544.784801162742 -0.000226444582 -544.784913483574 -0.000112320832 -544.784952356042 -0.000038872468 -544.784955280151 -0.000002924108 -544.784981552755 -0.000026272604 -544.784982048097 -0.000000495342 -544.784982066504 -0.000000018407 -544.784982076091 -0.000000009587 -544.784982079927 -0.000000003836 -544.784982082307 -0.000000002380 -544.784982084002 -0.000000001696 -544.784982084997 -0.000000000994 -544.784982085729 -0.000000000732 -544.784982087092 -0.000000001363 -544.784982089101 -0.000000002009 -544.784982090350 -0.000000001249 -544.784982090504 -0.000000000154 -544.784982090518 -0.000000000014 -544.784982091 28 -0.0000 5.380915942745e+02 -3.089762338871e+03 1.090986694821e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.604982780747 -544.673376369315 -0.068393588568 -544.761170680137 -0.087794310822 -544.775348217512 -0.014177537375 -544.778630752248 -0.003282534737 -544.780983186034 -0.002352433786 -544.782117987427 -0.001134801393 -544.783400030187 -0.001282042760 -544.784383823085 -0.000983792897 -544.784771998743 -0.000388175658 -544.784991389513 -0.000219390771 -544.785101925475 -0.000110535962 -544.785138328058 -0.000036402583 -544.785141269724 -0.000002941666 -544.785169679401 -0.000028409677 -544.785170183167 -0.000000503766 -544.785170201175 -0.000000018008 -544.785170209868 -0.000000008693 -544.785170213518 -0.000000003650 -544.785170215690 -0.000000002172 -544.785170217229 -0.000000001539 -544.785170218080 -0.000000000851 -544.785170218705 -0.000000000625 -544.785170219881 -0.000000001176 -544.785170221706 -0.000000001825 -544.785170222904 -0.000000001198 -544.785170223075 -0.000000000171 -544.785170223074 0.000000000001 -544.785170223 28 -0.0000 5.380867854737e+02 -3.087265754504e+03 1.089741215211e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.604932286574 -544.673469772251 -0.068537485678 -544.761441134083 -0.087971361831 -544.775524660694 -0.014083526611 -544.778799869600 -0.003275208907 -544.781142072366 -0.002342202765 -544.782296079384 -0.001154007018 -544.783589672057 -0.001293592673 -544.784559702922 -0.000970030865 -544.784948871233 -0.000389168311 -544.785165039001 -0.000216167768 -544.785274454414 -0.000109415413 -544.785307280053 -0.000032825639 -544.785309687006 -0.000002406954 -544.785336787269 -0.000027100263 -544.785337301476 -0.000000514207 -544.785337320402 -0.000000018926 -544.785337328577 -0.000000008175 -544.785337332289 -0.000000003712 -544.785337334169 -0.000000001880 -544.785337335430 -0.000000001260 -544.785337336074 -0.000000000645 -544.785337336512 -0.000000000437 -544.785337337297 -0.000000000786 -544.785337338647 -0.000000001349 -544.785337339799 -0.000000001152 -544.785337340010 -0.000000000211 -544.785337340008 0.000000000001 -544.785337340 28 -0.0000 5.380860817757e+02 -3.084873802025e+03 1.088545711379e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.605504991310 -544.673950027333 -0.068445036023 -544.761845299297 -0.087895271964 -544.775723805604 -0.013878506308 -544.778988107254 -0.003264301650 -544.781308941130 -0.002320833876 -544.782475102046 -0.001166160915 -544.783768287181 -0.001293185135 -544.784719876522 -0.000951589341 -544.785102746860 -0.000382870338 -544.785317924810 -0.000215177951 -544.785427860458 -0.000109935648 -544.785459341609 -0.000031481151 -544.785461975755 -0.000002634145 -544.785486890503 -0.000024914748 -544.785487395891 -0.000000505388 -544.785487414099 -0.000000018208 -544.785487421309 -0.000000007211 -544.785487424947 -0.000000003638 -544.785487426821 -0.000000001874 -544.785487428161 -0.000000001341 -544.785487428904 -0.000000000743 -544.785487429411 -0.000000000507 -544.785487430442 -0.000000001031 -544.785487432249 -0.000000001807 -544.785487433509 -0.000000001260 -544.785487433717 -0.000000000208 -544.785487433718 -0.000000000001 -544.785487434 28 -0.0000 5.380821454798e+02 -3.082484154922e+03 1.087352947525e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.605432438965 -544.673994706316 -0.068562267352 -544.762066734624 -0.088072028307 -544.775845430263 -0.013778695639 -544.779109154297 -0.003263724034 -544.781425542503 -0.002316388206 -544.782613875704 -0.001188333201 -544.783921758993 -0.001307883289 -544.784869369919 -0.000947610926 -544.785251871771 -0.000382501852 -544.785462644843 -0.000210773072 -544.785568244536 -0.000105599693 -544.785596200797 -0.000027956261 -544.785598109588 -0.000001908791 -544.785622680187 -0.000024570599 -544.785623178474 -0.000000498288 -544.785623193024 -0.000000014550 -544.785623201116 -0.000000008091 -544.785623204436 -0.000000003321 -544.785623206524 -0.000000002088 -544.785623208042 -0.000000001518 -544.785623208690 -0.000000000649 -544.785623209210 -0.000000000519 -544.785623210374 -0.000000001164 -544.785623212122 -0.000000001748 -544.785623212912 -0.000000000789 -544.785623212992 -0.000000000080 -544.785623213012 -0.000000000020 -544.785623213 28 -0.0000 5.380833743934e+02 -3.080200940576e+03 1.086210411688e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.606432029788 -544.674705372482 -0.068273342694 -544.762525026771 -0.087819654289 -544.776014761462 -0.013489734691 -544.779271512820 -0.003256751357 -544.781564034658 -0.002292521838 -544.782761967563 -0.001197932905 -544.784074138189 -0.001312170626 -544.785002416883 -0.000928278695 -544.785385110188 -0.000382693304 -544.785589729480 -0.000204619292 -544.785693688333 -0.000103958853 -544.785720494374 -0.000026806041 -544.785722558753 -0.000002064379 -544.785744245483 -0.000021686729 -544.785744834230 -0.000000588747 -544.785744852039 -0.000000017809 -544.785744864087 -0.000000012048 -544.785744868533 -0.000000004447 -544.785744871181 -0.000000002648 -544.785744873520 -0.000000002339 -544.785744874904 -0.000000001384 -544.785744876023 -0.000000001119 -544.785744878405 -0.000000002382 -544.785744881930 -0.000000003525 -544.785744883649 -0.000000001718 -544.785744883840 -0.000000000191 -544.785744883858 -0.000000000018 -544.785744884 28 0.0000 5.380778171732e+02 -3.077887385844e+03 1.085056381615e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) 0.000 0.000 0.000 0.000 0.000 0.000 164.472 5.935 163.323 -1.401 -3.769 151.418 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C C C C C C C H H H H H H H H H H C C C C C H H C H H C H H H H H H 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 13 13 13 13 13 1 1 13 1 1 13 1 1 1 1 1 1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00009 0.00002 -0.00004 0.00003 0.00005 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00016 -0.00002 -0.00007 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