Gaussian 16 13-Apr-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 33 33 (5D, 7F) def2SVP 238.03909999999996 0 2 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9635,-.0329,-.0965;2.3067,.8181,.6857;2.1542,1.8082,.2521;3.0594,.2403,-1.5291;2.9269,-.7114,-2.0656;2.2087,.8779,-1.8104;3.416,-1.3423,.364;3.8062,-1.2457,1.386;4.2708,-1.6277,-.2661;2.3519,.7175,2.1753;3.3816,.9099,2.5246;1.6903,1.4705,2.6179;2.045,-.2714,2.541;4.3806,.8918,-1.9103;4.4155,1.0651,-2.9953;4.4988,1.8599,-1.4017;5.2334,.2517,-1.6397;2.3285,-2.4089,.3006;1.9486,-2.5283,-.7249;2.7371,-3.3749,.6294;1.4791,-2.1468,.947;-4.4047,-1.4486,-.2671;-5.2783,-.3681,-.414;-4.7882,.9395,-.3689;-3.4206,1.1709,-.1763;-2.5719,.0827,-.0331;-3.036,-1.2242,-.0742;-4.7902,-2.4713,-.3028;-6.3457,-.546,-.5643;-5.4736,1.7838,-.484;-3.0347,2.1943,-.1405;-2.3496,-2.0688,.0412;-.2187,.4616,.3002; /usr/local/CompChem/Gaussian/g16/g16 Output=IRC_reverse.log chk=IRC_reverse.chk Mem=24000MB NProc=16 #p wB97xD/Def2SVP scrf=(cpcm,solvent=acetonitrile) IRC=(Reverse,CalcFC 1/10=4,18=10,22=2,26=3,38=1,39=10,42=50,44=3,172=1/1,23 2/12=2,15=1,17=6,18=5,29=1,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=2101,71=2,72=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=2/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1,30=1/1,2,3,16 1/10=4,18=10,22=2,26=3,39=10,42=50,44=3/23(2) 2/15=1,29=1/2 99/5=20/99 2/15=1,29=1/2 3/5=43,7=101,11=2,25=1,30=1,70=2105,71=2,72=2,74=-58,140=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=2/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 7/10=1,25=1,30=1/1,2,3,16 1/18=10,22=2,26=3,39=10,42=50,44=3/23(-8) 2/15=1,29=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/5=20,9=1/99 IRC mecansimo concertado a reverse 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 14 12 1 12 1 1 12 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 12 12 12 12 12 1 1 1 1 1 79 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 78.9183361 2 0 1 0 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 0 0 1 1 1 1 1 3 -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 /usr/local/CompChem/Gaussian/g16/l101.exe) Rxn path following direction Reverse Maximum points per path 50 Step size 0.100 bohr Integration scheme HPC Redo corrector integration Yes DWI Weight Power 2 Max correction cycles 20 Initial Hessian CalcFC Hessian evaluation All updating Hessian updating method Bofill 0.10000e-02 0.10000e-05 F 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. -14.50365 -10.38001 -10.34355 -10.34227 -10.31022 -10.30992 -10.30386 -10.30384 -10.30004 -10.30001 -10.29946 -10.29832 -10.29671 -8.75572 -6.57835 -6.56922 -6.56919 -2.68233 -2.67980 -2.67977 -2.67250 -2.67250 -1.08154 -0.94852 -0.88671 -0.87544 -0.83603 -0.83520 -0.82215 -0.79608 -0.75193 -0.73478 -0.68880 -0.67581 -0.65298 -0.61533 -0.60050 -0.59242 -0.55451 -0.53563 -0.53440 -0.53004 -0.52435 -0.51103 -0.50528 -0.49422 -0.48277 -0.47923 -0.47178 -0.46510 -0.46085 -0.44982 -0.43696 -0.43558 -0.42640 -0.41154 -0.36648 -0.35022 -0.33465 -0.33159 -0.31753 -0.21922 0.03153 0.06095 0.06492 0.12593 0.14908 0.15770 0.15870 0.16628 0.18463 0.18872 0.19555 0.20018 0.20829 0.21152 0.21358 0.22529 0.22734 0.23300 0.23604 0.23902 0.24153 0.25226 0.26045 0.27034 0.27434 0.29264 0.32718 0.35375 0.35726 0.36320 0.37144 0.38295 0.39447 0.43069 0.44526 0.47370 0.47997 0.48413 0.49308 0.49618 0.50160 0.50256 0.51023 0.53047 0.53870 0.54673 0.55073 0.55989 0.56182 0.56737 0.57761 0.59709 0.60248 0.61361 0.62012 0.62253 0.64427 0.64820 0.65412 0.66422 0.67269 0.67726 0.69466 0.69555 0.70011 0.71134 0.71481 0.72189 0.72920 0.73656 0.73983 0.74661 0.75105 0.75548 0.75785 0.75940 0.76363 0.76662 0.76903 0.77233 0.77809 0.78774 0.78990 0.79952 0.80932 0.81572 0.81703 0.81886 0.82365 0.82808 0.83558 0.84564 0.85552 0.87291 0.88252 0.88982 0.90790 0.91694 0.94909 0.96877 0.98118 1.01699 1.04421 1.06055 1.07874 1.09875 1.14881 1.16423 1.16571 1.21924 1.22403 1.25626 1.26319 1.30607 1.32846 1.33511 1.35305 1.35629 1.36140 1.37893 1.39059 1.39069 1.41507 1.43866 1.45895 1.51574 1.52805 1.53810 1.54175 1.55283 1.60483 1.61606 1.62259 1.63565 1.73695 1.74411 1.75005 1.75756 1.79374 1.80277 1.82289 1.82586 1.82983 1.83470 1.83760 1.83839 1.84220 1.84944 1.85477 1.86449 1.86962 1.87365 1.87657 1.88203 1.88930 1.90262 1.91641 1.91927 1.93232 1.93410 1.93948 1.95050 1.96633 1.97486 1.99141 2.00512 2.01077 2.02543 2.03714 2.04528 2.05905 2.06573 2.07209 2.08303 2.09960 2.10911 2.16148 2.17067 2.17348 2.20946 2.22568 2.23300 2.24391 2.25703 2.29223 2.32213 2.35916 2.36745 2.38946 2.39101 2.39537 2.41125 2.41729 2.42895 2.43627 2.43794 2.45908 2.49845 2.51269 2.55917 2.58432 2.60610 2.61312 2.61730 2.64856 2.65850 2.67584 2.70424 2.70584 2.73711 2.75104 2.77418 2.80375 2.81249 2.81470 2.86883 2.91348 2.92260 2.94274 2.94959 2.96454 2.97814 2.99643 3.01149 3.02067 3.04076 3.05415 3.07150 3.08615 3.10591 3.13450 3.15687 3.19934 3.28531 3.30179 3.40676 3.57921 3.60270 3.66579 3.67551 3.72308 3.92994 -483.00730 -62.58761 -56.39500 -56.39227 -56.39226 -14.50026 -10.37863 -10.34372 -10.34243 -10.31026 -10.30308 -10.30305 -10.30053 -10.30045 -10.29993 -10.29859 -10.29817 -10.29647 -8.75540 -6.57852 -6.56886 -6.56883 -2.68214 -2.67974 -2.67971 -2.67210 -2.67210 -1.07478 -0.94337 -0.88369 -0.87440 -0.83415 -0.82687 -0.82000 -0.79378 -0.74991 -0.73376 -0.68612 -0.66724 -0.64932 -0.61288 -0.59497 -0.58900 -0.54836 -0.53415 -0.52893 -0.52532 -0.52221 -0.50839 -0.50299 -0.49266 -0.48136 -0.47752 -0.46454 -0.46125 -0.45779 -0.44867 -0.43661 -0.43491 -0.42255 -0.39651 -0.34638 -0.33807 -0.33258 -0.33132 -0.31297 0.00213 0.06000 0.07459 0.08442 0.12619 0.14988 0.15872 0.16071 0.16797 0.18522 0.18926 0.19600 0.20079 0.20887 0.21276 0.21457 0.22566 0.22866 0.23379 0.23925 0.24128 0.24353 0.25281 0.26124 0.27145 0.27490 0.29417 0.32873 0.35688 0.36014 0.36564 0.37269 0.38585 0.40277 0.43319 0.44593 0.47493 0.48128 0.48600 0.49462 0.49686 0.50308 0.50383 0.51178 0.53265 0.54061 0.54887 0.55270 0.56147 0.56286 0.56858 0.57891 0.59966 0.60495 0.61547 0.62018 0.62403 0.64658 0.65240 0.66233 0.67328 0.67789 0.67890 0.69534 0.69737 0.70403 0.71365 0.71614 0.72315 0.73029 0.73851 0.74078 0.74732 0.75253 0.75661 0.75975 0.76012 0.76575 0.76728 0.77035 0.77359 0.77873 0.78853 0.79103 0.80040 0.81062 0.81624 0.81842 0.82329 0.82537 0.83250 0.83863 0.84803 0.85630 0.87494 0.88401 0.89108 0.90956 0.91909 0.95150 0.97140 0.98297 1.02018 1.04726 1.06427 1.08301 1.10231 1.15144 1.16744 1.16940 1.22152 1.22635 1.25773 1.26506 1.30819 1.32914 1.33788 1.35592 1.35878 1.36245 1.38004 1.39316 1.40018 1.41635 1.44021 1.45995 1.51706 1.53084 1.54436 1.55437 1.55961 1.60647 1.61632 1.62268 1.63769 1.73917 1.74752 1.75313 1.75980 1.79800 1.80503 1.82615 1.82760 1.83072 1.83577 1.83950 1.84379 1.84588 1.85026 1.85524 1.86954 1.87199 1.87459 1.87838 1.88293 1.89008 1.90341 1.91801 1.93405 1.93492 1.93565 1.94364 1.95246 1.96717 1.97579 1.99242 2.00627 2.01777 2.02846 2.03825 2.04604 2.06021 2.06654 2.07284 2.08400 2.10130 2.12210 2.16352 2.17349 2.17567 2.21216 2.22653 2.24009 2.24706 2.26352 2.29420 2.32297 2.36735 2.36862 2.39051 2.39317 2.40170 2.41908 2.42144 2.43672 2.43875 2.43891 2.46000 2.49969 2.51378 2.56197 2.58498 2.60752 2.61609 2.61863 2.64929 2.65992 2.67728 2.70803 2.71141 2.74278 2.75529 2.77700 2.80582 2.81338 2.81508 2.87029 2.91454 2.93959 2.94380 2.95121 2.96829 2.98237 2.99770 3.01185 3.02147 3.04142 3.05608 3.07316 3.08861 3.11151 3.13482 3.15768 3.20250 3.29020 3.30464 3.40921 3.58004 3.60351 3.66625 3.67921 3.72384 3.93241 9.2440 -0.8407 -0.1980 9.2843 -75.3029 -90.8138 -96.6770 -0.7556 1.1321 -0.1867 12.2950 -3.2159 -9.0791 -0.7556 1.1321 -0.1867 70.8065 10.3084 10.0296 8.5566 -3.2941 -9.9865 43.3809 7.8290 3.5030 0.1176 -5671.5110 -803.0429 -641.3482 -48.9376 37.8226 -14.8500 16.2329 -23.3776 19.6364 -1066.3885 -1148.8002 -252.2262 0.8654 8.8019 0.9958 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3552,-.1148,-.0847;2.8941,.7657,.7413;2.6249,1.7302,.3077;3.3483,.1683,-1.5281;3.1579,-.7833,-2.0433;2.4867,.8198,-1.7283;3.7773,-1.4592,.3289;4.2274,-1.3942,1.327;4.5757,-1.767,-.3598;2.894,.6252,2.2169;3.914,.8276,2.586;2.213,1.3629,2.6529;2.5977,-.3776,2.5469;4.6531,.791,-1.9951;4.6093,.961,-3.0794;4.8247,1.7578,-1.5002;5.5096,.1335,-1.7865;2.62,-2.4478,.3043;2.2012,-2.5473,-.7073;2.9788,-3.4348,.6261;1.8107,-2.1253,.9739;-4.817,-1.5731,-.3631;-5.7045,-.5044,-.5175;-5.2427,.8139,-.4686;-3.8807,1.0751,-.2629;-3.042,-.0117,-.1149;-3.4518,-1.3296,-.1567;-5.1869,-2.6012,-.4032;-6.7669,-.701,-.678;-5.944,1.6437,-.5907;-3.5065,2.102,-.2227;-2.7467,-2.1568,-.0344;.0097,.5733,.3182; 0.000000 1.292310 0.000000 2.022653 1.091236 0.000000 1.470987 2.390348 2.516587 0.000000 2.078925 3.197324 3.482609 1.098646 0.000000 2.080690 2.503594 2.234521 1.098652 1.766259 0.000000 1.468550 2.429021 3.391243 2.506235 2.543165 3.330402 0.000000 2.095317 2.604969 3.656342 3.371274 3.588210 4.155295 1.096763 0.000000 2.072512 3.233404 4.059752 2.572292 2.410774 3.595611 1.098453 1.762198 0.000000 2.461150 1.482244 2.222324 3.800056 4.494691 3.970945 2.947703 2.578321 3.897407 0.000000 2.886641 2.108769 2.769008 4.204852 4.959483 4.544287 3.215926 2.572858 3.980860 1.103442 0.000000 3.313912 2.115295 2.409257 4.494097 5.249049 4.423170 3.976391 3.662997 4.945174 1.094593 1.784529 0.000000 2.750924 2.157545 3.075355 4.179347 4.641921 4.441082 2.734977 2.275388 3.780364 1.096499 1.785127 1.785731 0.000000 2.480864 3.253089 3.209089 1.519271 2.171660 2.182965 3.351293 3.998970 3.036994 4.567533 4.640435 5.280560 5.120460 0.000000 3.420370 4.192648 4.000222 2.150577 2.494531 2.520093 4.262237 5.010894 3.852252 5.577277 5.709499 6.225982 6.123193 1.098514 0.000000 2.769439 3.120255 2.847497 2.169542 3.087046 2.529427 3.845990 4.276028 3.713037 4.339036 4.288573 4.921884 5.089025 1.099543 1.781878 0.000000 2.756725 3.691962 3.905969 2.176918 2.537045 3.100392 3.164252 3.697453 2.553313 4.807305 4.706001 5.664544 5.245769 1.099729 1.779651 1.785911 0.000000 2.476843 3.254649 4.178012 3.275969 2.927610 3.850505 1.522270 2.177124 2.174695 3.629923 4.196285 4.494773 3.052072 4.462075 5.198744 5.079739 4.402733 0.000000 2.763506 3.681740 4.416719 3.060116 2.410822 3.530114 2.177659 3.094189 2.523542 4.369921 5.016990 5.155709 3.931250 4.337593 4.871828 5.103502 4.392850 1.099415 0.000000 3.416013 4.202906 5.186866 4.214132 3.766656 4.887388 2.151481 2.492873 2.510682 4.361310 4.783677 5.264223 3.630506 5.246950 5.975979 5.906857 4.995770 1.098352 1.780491 0.000000 2.747445 3.096138 3.996527 3.726313 3.566469 4.053768 2.174242 2.549506 3.090733 3.206861 3.967688 3.892121 2.479514 5.039766 5.812725 5.503124 5.138506 1.098821 1.776873 1.788869 0.000000 8.305954 8.133338 8.169723 8.429877 8.188201 7.806024 8.622866 9.202752 9.394727 8.423152 9.523232 8.193768 8.054566 9.896230 10.131892 10.264030 10.563019 7.517948 7.093823 8.075800 6.783732 0.000000 9.078317 8.782534 8.663305 9.133840 8.997093 8.385369 9.567197 10.140825 10.358609 9.093247 10.194181 8.730663 8.850602 10.542304 10.727716 10.814155 11.303634 8.587693 8.167515 9.235433 7.831289 1.397691 0.000000 8.656428 8.226432 7.958774 8.680225 8.694947 7.831415 9.336144 9.888573 10.152580 8.570561 9.652824 8.101413 8.484452 10.012913 10.193155 10.164065 10.854157 8.547430 8.171090 9.318947 7.776294 2.427003 1.397700 0.000000 7.335159 6.855757 6.563318 7.394695 7.494326 6.538773 8.088056 8.623585 8.921712 7.228308 8.302697 6.761463 7.209377 8.712405 8.945644 8.819288 9.559538 7.415580 7.092816 8.257171 6.645592 2.810679 2.426091 1.402063 0.000000 6.398086 6.047716 5.943639 6.547244 6.538615 5.819027 6.985348 7.538925 7.821189 6.409343 7.509052 6.096336 6.247077 7.962046 8.262985 8.181388 8.714672 6.178093 5.854198 6.965389 5.403879 2.377059 2.737418 2.376934 1.380672 0.000000 6.914864 6.742894 6.819391 7.096913 6.895368 6.508102 7.246500 7.821483 8.041959 7.051535 8.150493 6.872602 6.694169 8.577039 8.875255 8.935143 9.225135 6.191056 5.808773 6.811488 5.441034 1.402083 2.426048 2.810595 2.444938 1.380783 0.000000 8.902274 8.828834 8.960512 9.043543 8.696600 8.505474 9.066231 9.647798 9.798272 9.087126 10.174409 8.933771 8.616711 10.529310 10.761812 10.974324 11.126847 7.840372 7.394499 8.272381 7.147650 1.093319 2.162747 3.416201 3.903986 3.374804 2.165278 0.000000 10.156357 9.874218 9.751316 10.188047 10.018631 9.436350 10.619234 11.197124 11.397024 10.172148 11.272629 9.797592 9.909626 11.592103 11.745053 11.877968 12.354642 9.598420 9.156186 10.205490 8.850553 2.159113 1.092316 2.159123 3.414249 3.829734 3.414222 2.486510 0.000000 9.477523 8.980959 8.616342 9.455380 9.531336 8.546940 10.245856 10.787267 11.061259 9.329067 10.389363 8.782752 9.321602 10.723751 10.864266 10.807663 11.614501 9.533315 9.160949 10.338673 8.762965 3.416167 2.162709 1.093313 2.165252 3.374669 3.903895 4.316012 2.486454 0.000000 7.212119 6.609225 6.165473 7.240962 7.486861 6.310974 8.126416 8.627720 8.961527 7.007060 8.035949 6.444169 7.147051 8.452109 8.679138 8.435533 9.359995 7.649271 7.377523 8.569363 6.897392 3.904322 3.422196 2.175836 1.093680 2.166745 3.432634 4.997638 4.323698 2.507432 0.000000 6.434696 6.400115 6.639287 6.692294 6.386466 6.254427 6.571248 7.146604 7.340018 6.680262 7.754909 6.648959 6.196109 8.203092 8.550057 8.648609 8.745385 5.385266 5.008684 5.903467 4.667734 2.175951 3.422248 3.904288 3.432622 2.166823 1.093731 2.507571 4.323787 4.997597 4.330066 0.000000 3.439121 2.921575 2.859684 3.836567 4.162668 3.222451 4.280804 4.762092 5.175387 3.453555 4.522301 3.305856 3.545291 5.192240 5.731487 5.281422 5.905222 3.992551 3.948713 4.997432 3.309975 5.326232 5.874670 5.316517 3.965429 3.137343 3.978488 6.132094 6.966971 6.117130 3.872083 3.895573 0.000000 1.0447361 0.1707686 0.1668082 Grimme-D2 -0.0219283905 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 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= 315 314 314 315 315 MxSgAt= 33 MxSgA2= 33. 0 forward 238.03909999999996 0 2 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9635,-.0329,-.0965;2.3067,.8181,.6857;2.1542,1.8082,.2521;3.0594,.2403,-1.5291;2.9269,-.7114,-2.0656;2.2087,.8779,-1.8104;3.416,-1.3423,.364;3.8062,-1.2457,1.386;4.2708,-1.6277,-.2661;2.3519,.7175,2.1753;3.3816,.9099,2.5246;1.6903,1.4705,2.6179;2.045,-.2714,2.541;4.3806,.8918,-1.9103;4.4155,1.0651,-2.9953;4.4988,1.8599,-1.4017;5.2334,.2517,-1.6397;2.3285,-2.4089,.3006;1.9486,-2.5283,-.7249;2.7371,-3.3749,.6294;1.4791,-2.1468,.947;-4.4047,-1.4486,-.2671;-5.2783,-.3681,-.414;-4.7882,.9395,-.3689;-3.4206,1.1709,-.1763;-2.5719,.0827,-.0331;-3.036,-1.2242,-.0742;-4.7902,-2.4713,-.3028;-6.3457,-.546,-.5643;-5.4736,1.7838,-.484;-3.0347,2.1943,-.1405;-2.3496,-2.0688,.0412;-.2187,.4616,.3002; 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9635,-.0329,-.0965;2.3067,.8181,.6857;2.1542,1.8082,.2521;3.0594,.2403,-1.5291;2.9269,-.7114,-2.0656;2.2087,.8779,-1.8104;3.416,-1.3424,.364;3.8062,-1.2457,1.386;4.2708,-1.6277,-.2661;2.3519,.7175,2.1753;3.3816,.9099,2.5246;1.6903,1.4705,2.6179;2.0451,-.2714,2.541;4.3806,.8918,-1.9103;4.4155,1.0651,-2.9953;4.4988,1.8599,-1.4017;5.2334,.2517,-1.6397;2.3285,-2.4089,.3006;1.9486,-2.5283,-.7249;2.7371,-3.3749,.6294;1.4791,-2.1468,.947;-4.4047,-1.4486,-.2671;-5.2783,-.3681,-.414;-4.7882,.9395,-.3689;-3.4206,1.1709,-.1763;-2.5719,.0827,-.0331;-3.036,-1.2241,-.0742;-4.7902,-2.4713,-.3028;-6.3457,-.546,-.5643;-5.4736,1.7838,-.484;-3.0346,2.1943,-.1405;-2.3496,-2.0688,.0412;-.2187,.4616,.3002; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0219196079 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0548,-.0641,-.1183;2.4051,.7873,.6637;2.2473,1.7759,.2292;3.1489,.2091,-1.5517;3.016,-.7432,-2.0867;2.2973,.8461,-1.8313;3.5066,-1.3747,.3415;3.897,-1.2785,1.3634;4.361,-1.6596,-.2893;2.4448,.6859,2.1529;3.474,.8792,2.5028;1.7818,1.4386,2.5935;2.1381,-.3035,2.5168;4.4697,.8606,-1.9337;4.5034,1.0331,-3.0187;4.588,1.829,-1.4259;5.3228,.2207,-1.6635;2.4179,-2.4396,.2771;2.0383,-2.5585,-.7485;2.8259,-3.4058,.6058;1.5685,-2.1769,.9232;-4.3301,-1.4828,-.2922;-5.203,-.4016,-.4389;-4.7141,.9066,-.394;-3.3469,1.1384,-.2014;-2.5018,.0487,-.0587;-2.9617,-1.2586,-.0992;-4.7166,-2.5052,-.328;-6.2704,-.5796,-.5893;-5.4005,1.7502,-.5092;-2.9594,2.1613,-.1654;-2.2738,-2.1021,.0164;-.1193,.433,.2786; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0219100920 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0586,-.0643,-.1168;2.4164,.7882,.6651;2.2535,1.7753,.2293;3.1505,.2086,-1.5511;3.0172,-.7444,-2.0844;2.2977,.8447,-1.829;3.5092,-1.3762,.3423;3.8997,-1.2803,1.3641;4.3631,-1.6611,-.289;2.4506,.6861,2.1538;3.4792,.8799,2.5047;1.7864,1.4387,2.5922;2.1436,-.3036,2.516;4.4705,.8601,-1.9346;4.5027,1.0313,-3.0199;4.589,1.8292,-1.4282;5.3241,.2208,-1.6648;2.4187,-2.439,.2772;2.0397,-2.5577,-.7486;2.8256,-3.4054,.6064;1.5693,-2.1748,.9226;-4.3444,-1.4859,-.2939;-5.2167,-.404,-.4409;-4.7289,.9047,-.3963;-3.3619,1.1369,-.2037;-2.5202,.0458,-.0612;-2.9762,-1.2618,-.1009;-4.7318,-2.508,-.3296;-6.284,-.5821,-.5912;-5.4161,1.7476,-.512;-2.9732,2.1593,-.1678;-2.2871,-2.1043,.015;-.1092,.4356,.28; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0219101007 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0592,-.0644,-.1168;2.4168,.7884,.6653;2.2548,1.7757,.2297;3.1507,.2084,-1.551;3.0174,-.7445,-2.0845;2.2979,.8445,-1.8288;3.5094,-1.3763,.3423;3.8998,-1.2805,1.3641;4.3632,-1.6615,-.2889;2.4513,.6862,2.154;3.4797,.8798,2.5054;1.7871,1.4389,2.5925;2.144,-.3034,2.5162;4.4706,.8601,-1.9348;4.5027,1.0314,-3.0201;4.5891,1.8291,-1.4283;5.3243,.2208,-1.6651;2.4187,-2.439,.2773;2.0398,-2.5577,-.7485;2.8254,-3.4055,.6065;1.5693,-2.1746,.9226;-4.3447,-1.4858,-.2939;-5.217,-.4041,-.4409;-4.7291,.9045,-.3964;-3.362,1.1368,-.2038;-2.5197,.0459,-.0611;-2.9763,-1.2617,-.1009;-4.7318,-2.508,-.3296;-6.2844,-.5822,-.5913;-5.4161,1.7475,-.512;-2.9736,2.1593,-.1679;-2.2876,-2.1044,.0151;-.1096,.4356,.2799; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0219004674 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0637,-.0646,-.1154;2.4286,.7892,.667;2.262,1.7752,.2305;3.1526,.208,-1.5503;3.0189,-.7456,-2.0823;2.2986,.8432,-1.8261;3.5124,-1.3779,.343;3.903,-1.2829,1.3647;4.3656,-1.6633,-.2888;2.4579,.6861,2.1552;3.4858,.8799,2.5079;1.7926,1.4387,2.5918;2.1501,-.3039,2.5155;4.4717,.8599,-1.9358;4.502,1.0304,-3.0212;4.5903,1.8294,-1.4303;5.326,.2212,-1.6669;2.4197,-2.4383,.2771;2.0412,-2.5565,-.7488;2.825,-3.4053,.6065;1.5704,-2.1724,.9219;-4.3591,-1.4888,-.2958;-5.231,-.4065,-.4429;-4.7439,.9026,-.3986;-3.377,1.1351,-.206;-2.5377,.0431,-.0635;-2.9909,-1.2648,-.1027;-4.747,-2.5107,-.3315;-6.2983,-.5848,-.5933;-5.4316,1.745,-.5144;-2.9876,2.1573,-.17;-2.3011,-2.1067,.0134;-.0999,.4383,.2812; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0218904358 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0698,-.0651,-.1138;2.442,.7904,.6693;2.2718,1.7753,.2321;3.1553,.2073,-1.5494;3.0212,-.7469,-2.08;2.2998,.8414,-1.823;3.5161,-1.3799,.3436;3.9071,-1.286,1.3652;4.3686,-1.6661,-.2888;2.4666,.686,2.157;3.4939,.8794,2.5116;1.8005,1.4387,2.592;2.1578,-.3042,2.5154;4.4731,.8598,-1.9373;4.5013,1.0296,-3.0228;4.5919,1.8298,-1.4327;5.3283,.2219,-1.6695;2.4209,-2.4375,.277;2.0428,-2.555,-.7492;2.8242,-3.4053,.6066;1.5719,-2.1695,.9211;-4.3741,-1.4917,-.2978;-5.2456,-.4091,-.445;-4.7592,.9003,-.4009;-3.3923,1.1332,-.2081;-2.5547,.0404,-.0657;-3.0058,-1.2678,-.1046;-4.7623,-2.5134,-.3335;-6.313,-.5875,-.5955;-5.4474,1.7423,-.5169;-3.0025,2.1552,-.1722;-2.3156,-2.1092,.0117;-.0916,.441,.2823; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0218800858 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0761,-.0656,-.1121;2.4559,.7913,.6717;2.2813,1.775,.2336;3.1582,.2065,-1.5485;3.0237,-.7482,-2.0777;2.3013,.8396,-1.8198;3.5201,-1.382,.3442;3.9114,-1.2892,1.3657;4.3717,-1.669,-.2889;2.4757,.6858,2.1589;3.5022,.8786,2.5154;1.8088,1.4387,2.5921;2.1656,-.3046,2.5153;4.4747,.8598,-1.9388;4.5006,1.0289,-3.0245;4.5936,1.8302,-1.4352;5.3308,.2226,-1.6722;2.4223,-2.4368,.2769;2.0443,-2.5533,-.7495;2.8236,-3.4053,.6065;1.5736,-2.1667,.9205;-4.3889,-1.4945,-.2998;-5.2602,-.4117,-.447;-4.7743,.898,-.4031;-3.4076,1.1313,-.2103;-2.5718,.0377,-.068;-3.0207,-1.2707,-.1065;-4.7773,-2.5162,-.3355;-6.3275,-.5901,-.5976;-5.4628,1.7397,-.5193;-3.017,2.153,-.1743;-2.3298,-2.1116,.0099;-.0834,.4439,.2834; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0218694432 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0834,-.0663,-.1105;2.4705,.7924,.6744;2.2927,1.7751,.2357;3.1618,.2056,-1.5474;3.027,-.7497,-2.0754;2.3032,.8375,-1.8163;3.5247,-1.3843,.3447;3.9165,-1.2929,1.3661;4.3753,-1.6725,-.2892;2.4862,.6855,2.1611;3.5122,.8776,2.5196;1.8189,1.4387,2.5929;2.1748,-.305,2.5157;4.4768,.8598,-1.9406;4.5001,1.0282,-3.0264;4.5958,1.8307,-1.4379;5.334,.2235,-1.6754;2.4241,-2.4359,.2768;2.0461,-2.5514,-.7496;2.823,-3.4054,.6063;1.5759,-2.1636,.9202;-4.4039,-1.4972,-.3018;-5.2751,-.4143,-.4492;-4.7896,.8956,-.4053;-3.4228,1.1292,-.2125;-2.5882,.0351,-.0702;-3.0356,-1.2735,-.1085;-4.7926,-2.5189,-.3375;-6.3424,-.5928,-.5997;-5.4784,1.737,-.5216;-3.0322,2.1508,-.1764;-2.3445,-2.1141,.008;-.0763,.4468,.2844; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0218584102 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0909,-.067,-.1087;2.4855,.7932,.6771;2.3034,1.7748,.2377;3.1655,.2046,-1.5464;3.0304,-.7512,-2.0731;2.3054,.8354,-1.8128;3.5297,-1.3867,.3452;3.922,-1.2966,1.3664;4.3792,-1.6759,-.2895;2.4971,.6852,2.1632;3.5225,.8765,2.5237;1.8293,1.4386,2.5936;2.1843,-.3054,2.5161;4.4791,.8598,-1.9425;4.4997,1.0275,-3.0283;4.5981,1.8311,-1.4406;5.3373,.2244,-1.6787;2.4261,-2.4351,.2767;2.0479,-2.5494,-.7497;2.8227,-3.4056,.606;1.5786,-2.1607,.9201;-4.4189,-1.5,-.3038;-5.2899,-.4169,-.4513;-4.8048,.8932,-.4075;-3.4381,1.1271,-.2146;-2.6047,.0325,-.0726;-3.0505,-1.2763,-.1106;-4.8076,-2.5216,-.3395;-6.3572,-.5955,-.6018;-5.4938,1.7345,-.5238;-3.047,2.1486,-.1784;-2.3589,-2.1165,.0059;-.0695,.4498,.2854; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0218473511 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0992,-.068,-.107;2.5013,.7941,.6802;2.3158,1.7747,.2401;3.1699,.2035,-1.5452;3.0346,-.7528,-2.0707;2.3082,.833,-1.8091;3.5353,-1.3894,.3457;3.9284,-1.3008,1.3666;4.3836,-1.6799,-.2901;2.5093,.6847,2.1657;3.5342,.8751,2.5282;1.8413,1.4385,2.595;2.1952,-.3059,2.5168;4.4817,.8598,-1.9445;4.4994,1.0269,-3.0305;4.6009,1.8316,-1.4436;5.3413,.2255,-1.6825;2.4285,-2.4343,.2768;2.05,-2.5472,-.7497;2.8226,-3.406,.6057;1.5819,-2.1576,.9202;-4.4339,-1.5026,-.306;-5.305,-.4195,-.4534;-4.82,.8907,-.4096;-3.4532,1.1249,-.2167;-2.6203,.03,-.0749;-3.0654,-1.279,-.1128;-4.8227,-2.5241,-.3416;-6.3722,-.5982,-.6039;-5.5092,1.7318,-.5259;-3.0621,2.1463,-.1803;-2.3738,-2.1191,.0036;-.0638,.4529,.2863; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0218360411 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1077,-.069,-.1052;2.5176,.7947,.6831;2.3274,1.774,.2423;3.1745,.2024,-1.5441;3.0389,-.7545,-2.0684;2.3111,.8306,-1.8054;3.5412,-1.3921,.3461;3.9351,-1.305,1.3668;4.3883,-1.6838,-.2908;2.5218,.6841,2.1681;3.5462,.8736,2.5325;1.8534,1.4382,2.596;2.2063,-.3066,2.5176;4.4847,.8597,-1.9464;4.4994,1.0263,-3.0325;4.6039,1.8319,-1.4465;5.3454,.2264,-1.6862;2.4313,-2.4336,.2769;2.0523,-2.545,-.7495;2.8229,-3.4063,.6054;1.5856,-2.1545,.9204;-4.4487,-1.5052,-.3082;-5.3198,-.422,-.4555;-4.835,.8882,-.4117;-3.4683,1.1227,-.2188;-2.6361,.0274,-.0773;-3.0801,-1.2816,-.1151;-4.8374,-2.5268,-.3438;-6.387,-.6008,-.6059;-5.5243,1.7293,-.5278;-3.0769,2.144,-.1821;-2.3883,-2.1215,.0012;-.0585,.4561,.2873; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0218248647 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.117,-.0703,-.1035;2.5345,.7953,.6864;2.3407,1.7736,.2451;3.1797,.201,-1.5429;3.0439,-.7563,-2.0661;2.3146,.828,-1.8015;3.5479,-1.395,.3464;3.9429,-1.3095,1.3668;4.3935,-1.6881,-.2917;2.5358,.6834,2.1708;3.5597,.8718,2.5371;1.8672,1.4378,2.5979;2.219,-.3075,2.5186;4.4881,.8597,-1.9486;4.4996,1.0256,-3.0348;4.6074,1.8323,-1.4495;5.3502,.2274,-1.6903;2.4346,-2.4328,.2771;2.0551,-2.5429,-.7492;2.8234,-3.4068,.6053;1.59,-2.151,.9208;-4.4634,-1.5076,-.3104;-5.3347,-.4246,-.4575;-4.85,.8857,-.4137;-3.4832,1.1204,-.2208;-2.651,.0251,-.0796;-3.0947,-1.2841,-.1175;-4.8521,-2.5293,-.3462;-6.4019,-.6035,-.608;-5.5395,1.7266,-.5297;-3.0922,2.1418,-.1839;-2.4029,-2.1241,-.0015;-.0544,.4594,.2882; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0218133079 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1261,-.0715,-.1017;2.5514,.7955,.6894;2.3523,1.7725,.2472;3.1849,.1997,-1.5417;3.0488,-.7581,-2.0639;2.3182,.8255,-1.7978;3.5547,-1.3978,.3467;3.9507,-1.3137,1.3667;4.3988,-1.6921,-.2927;2.5493,.6825,2.1732;3.5726,.8701,2.5413;1.8803,1.4371,2.5991;2.2312,-.3085,2.5195;4.4915,.8595,-1.9505;4.5001,1.025,-3.0368;4.611,1.8325,-1.4522;5.3549,.2282,-1.6941;2.4382,-2.4321,.2774;2.0581,-2.541,-.7488;2.8244,-3.4071,.6053;1.5946,-2.1478,.9213;-4.4779,-1.5103,-.3127;-5.3493,-.4272,-.4596;-4.865,.8832,-.4156;-3.4982,1.1183,-.2228;-2.6667,.0227,-.0819;-3.1091,-1.2866,-.12;-4.8664,-2.532,-.3486;-6.4164,-.6063,-.6099;-5.5545,1.7241,-.5315;-3.1069,2.1396,-.1857;-2.4168,-2.1262,-.0041;-.0501,.4629,.2891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0218018366 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1358,-.0731,-.1002;2.5683,.7959,.6927;2.3663,1.772,.2503;3.1906,.1982,-1.5406;3.0544,-.76,-2.0618;2.3223,.8228,-1.794;3.562,-1.4009,.3469;3.9594,-1.3183,1.3664;4.4046,-1.6966,-.2939;2.5641,.6814,2.176;3.5871,.8681,2.5456;1.8952,1.4364,2.6014;2.245,-.3096,2.5208;4.4955,.8594,-1.9527;4.5008,1.0244,-3.0391;4.615,1.8327,-1.4552;5.3603,.2292,-1.6983;2.4423,-2.4315,.2779;2.0616,-2.5392,-.7482;2.8255,-3.4077,.6057;1.5997,-2.1443,.9219;-4.4923,-1.5127,-.3151;-5.3639,-.4299,-.4617;-4.8799,.8806,-.4175;-3.513,1.1161,-.2248;-2.6816,.0206,-.0841;-3.1234,-1.2889,-.1224;-4.8806,-2.5345,-.3511;-6.4311,-.6092,-.6119;-5.5697,1.7213,-.5332;-3.1223,2.1376,-.1876;-2.4311,-2.1284,-.0067;-.0469,.4663,.29; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0217897224 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.145,-.0743,-.0985;2.5848,.7957,.6954;2.3773,1.7705,.2523;3.196,.1969,-1.5395;3.0595,-.7617,-2.0597;2.3263,.8204,-1.7904;3.5692,-1.4037,.3471;3.9677,-1.3224,1.3662;4.4102,-1.7005,-.2951;2.5777,.6802,2.1782;3.6002,.8662,2.5491;1.9085,1.4354,2.6027;2.2575,-.3109,2.5216;4.4993,.8591,-1.9545;4.5018,1.0238,-3.0409;4.619,1.8327,-1.4576;5.3652,.2297,-1.702;2.4465,-2.431,.2784;2.0652,-2.5378,-.7475;2.8273,-3.4081,.6062;1.6049,-2.1413,.9225;-4.5066,-1.5155,-.3174;-5.3783,-.4326,-.4637;-4.8949,.8782,-.4194;-3.5281,1.1142,-.2268;-2.6978,.0182,-.0864;-3.1377,-1.2915,-.1248;-4.8946,-2.5373,-.3535;-6.4454,-.6121,-.6139;-5.5849,1.7188,-.535;-3.1369,2.1355,-.1894;-2.4445,-2.1303,-.0091;-.0428,.4699,.291; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0217777338 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1548,-.0762,-.0972;2.6012,.7959,.6987;2.3923,1.7702,.2558;3.2021,.1952,-1.5385;3.0655,-.7636,-2.0581;2.3309,.8177,-1.7867;3.5771,-1.4068,.347;3.9772,-1.327,1.3656;4.4163,-1.7051,-.2967;2.5932,.6789,2.181;3.6156,.8637,2.5532;1.9244,1.4343,2.6055;2.2722,-.3123,2.5231;4.5037,.8588,-1.9567;4.5031,1.0233,-3.0431;4.6235,1.8328,-1.4604;5.371,.2305,-1.7063;2.4512,-2.4307,.2791;2.0693,-2.5365,-.7467;2.8291,-3.4089,.607;1.6108,-2.1379,.9233;-4.5209,-1.5178,-.3197;-5.393,-.4353,-.4659;-4.9098,.8755,-.4214;-3.5429,1.1121,-.2288;-2.7122,.0163,-.0886;-3.1518,-1.2936,-.127;-4.9088,-2.5397,-.356;-6.4601,-.6151,-.6161;-5.6002,1.7158,-.5368;-3.1526,2.1336,-.1914;-2.4589,-2.1325,-.0115;-.0403,.4736,.2919; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0217651440 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1642,-.0774,-.0956;2.6178,.7952,.7012;2.4021,1.7681,.2573;3.2078,.1939,-1.5375;3.0707,-.7654,-2.056;2.3352,.8154,-1.7832;3.5847,-1.4095,.3472;3.9861,-1.3309,1.3653;4.4223,-1.7087,-.2981;2.6068,.6774,2.183;3.6287,.8618,2.5562;1.9375,1.433,2.6065;2.2848,-.3139,2.5239;4.5079,.8584,-1.9583;4.5045,1.0226,-3.0447;4.6279,1.8325,-1.4625;5.3761,.2308,-1.7098;2.456,-2.4302,.2797;2.0735,-2.5355,-.7458;2.8317,-3.4091,.6078;1.6165,-2.135,.9241;-4.5351,-1.5205,-.322;-5.4073,-.438,-.4679;-4.9248,.8732,-.4234;-3.558,1.1102,-.2308;-2.7283,.0141,-.0909;-3.1662,-1.296,-.1293;-4.9225,-2.5425,-.3584;-6.4742,-.618,-.6181;-5.6152,1.7134,-.5386;-3.1669,2.1315,-.1932;-2.4722,-2.1342,-.0137;-.0365,.4773,.293; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0217653878 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1644,-.0778,-.0958;2.6176,.7955,.7015;2.4044,1.7688,.2582;3.208,.1938,-1.5375;3.0711,-.7654,-2.0563;2.3354,.8153,-1.7832;3.5849,-1.4096,.3471;3.9864,-1.3311,1.3652;4.4225,-1.7091,-.2982;2.6075,.6774,2.1832;3.6295,.8616,2.5567;1.9385,1.433,2.6072;2.2855,-.314,2.5241;4.508,.8584,-1.9585;4.5046,1.0226,-3.0449;4.628,1.8325,-1.4627;5.3764,.2308,-1.71;2.4561,-2.4303,.2798;2.0736,-2.5355,-.7458;2.8315,-3.4093,.6079;1.6167,-2.1348,.9241;-4.5351,-1.5204,-.322;-5.4075,-.438,-.468;-4.9247,.8731,-.4234;-3.5579,1.1101,-.2308;-2.7274,.0142,-.0908;-3.1661,-1.2959,-.1293;-4.9227,-2.5423,-.3585;-6.4745,-.618,-.6182;-5.6153,1.7131,-.5386;-3.1674,2.1316,-.1933;-2.4727,-2.1344,-.0138;-.037,.4773,.2929; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0217527633 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1744,-.0795,-.0944;2.6343,.7953,.7045;2.4177,1.7678,.2611;3.2144,.1922,-1.5364;3.0772,-.7672,-2.0547;2.3404,.8128,-1.7796;3.5932,-1.4126,.3471;3.9964,-1.3354,1.3645;4.4291,-1.7133,-.2999;2.6228,.6759,2.1857;3.6445,.8591,2.5603;1.9539,1.4316,2.6096;2.3,-.3157,2.5254;4.5128,.858,-1.9604;4.5065,1.0221,-3.0468;4.6331,1.8323,-1.465;5.3823,.2312,-1.714;2.4616,-2.4301,.2806;2.0783,-2.5346,-.7447;2.8344,-3.41,.609;1.6232,-2.1317,.9251;-4.5491,-1.5227,-.3243;-5.4219,-.4406,-.4701;-4.9394,.8706,-.4253;-3.5725,1.1081,-.2327;-2.7419,.0124,-.0929;-3.18,-1.2979,-.1315;-4.9364,-2.5448,-.3608;-6.4888,-.621,-.6203;-5.6303,1.7104,-.5405;-3.1825,2.1297,-.1953;-2.4867,-2.1364,-.016;-.0346,.4811,.2939; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0217526446 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1742,-.0793,-.0943;2.6344,.795,.7042;2.4162,1.7672,.2605;3.2142,.1923,-1.5365;3.0769,-.7672,-2.0545;2.3402,.8128,-1.7797;3.593,-1.4126,.3471;3.996,-1.3353,1.3646;4.4289,-1.7131,-.2998;2.6222,.6758,2.1856;3.6439,.8593,2.56;1.9531,1.4315,2.6091;2.2995,-.3157,2.5253;4.5127,.8579,-1.9603;4.5064,1.022,-3.0467;4.6329,1.8322,-1.4649;5.3821,.2311,-1.7139;2.4614,-2.43,.2806;2.0782,-2.5347,-.7448;2.8344,-3.4099,.6089;1.623,-2.1319,.925;-4.5492,-1.5228,-.3243;-5.4218,-.4406,-.4701;-4.9395,.8707,-.4253;-3.5727,1.1082,-.2328;-2.7426,.0122,-.093;-3.1802,-1.298,-.1315;-4.9363,-2.5449,-.3608;-6.4887,-.6209,-.6203;-5.6302,1.7106,-.5405;-3.1821,2.1296,-.1952;-2.4864,-2.1362,-.016;-.0342,.4811,.2939; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0217400105 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1841,-.0813,-.0931;2.651,.7945,.7072;2.4296,1.766,.2634;3.2205,.1906,-1.5355;3.0829,-.769,-2.053;2.3453,.8104,-1.7762;3.6014,-1.4157,.3469;4.0063,-1.3396,1.3638;4.4355,-1.7174,-.3017;2.6378,.674,2.188;3.6592,.8566,2.5635;1.9688,1.4299,2.6115;2.3143,-.3176,2.5265;4.5175,.8573,-1.9622;4.5084,1.0213,-3.0486;4.6381,1.8318,-1.4672;5.3881,.2312,-1.7179;2.467,-2.43,.2815;2.0831,-2.5342,-.7436;2.8375,-3.4106,.6103;1.6297,-2.1289,.926;-4.5633,-1.5251,-.3265;-5.4362,-.4431,-.4722;-4.9542,.8682,-.4273;-3.5873,1.1062,-.2347;-2.7571,.0104,-.0951;-3.1942,-1.3001,-.1337;-4.9501,-2.5473,-.3631;-6.5031,-.6238,-.6224;-5.6451,1.708,-.5424;-3.1972,2.1277,-.1972;-2.5004,-2.1383,-.0182;-.0323,.4849,.2948; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0217270377 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.194,-.083,-.0918;2.6676,.7938,.7099;2.442,1.7644,.266;3.2269,.1891,-1.5346;3.0887,-.7708,-2.0514;2.3505,.8082,-1.7727;3.6099,-1.4186,.3468;4.0164,-1.3437,1.363;4.4422,-1.7214,-.3036;2.6528,.6721,2.1903;3.674,.8541,2.5667;1.9838,1.428,2.6135;2.3286,-.3197,2.5276;4.5225,.8565,-1.9639;4.5106,1.0204,-3.0503;4.6435,1.8311,-1.4693;5.394,.2309,-1.7216;2.4728,-2.4299,.2824;2.0883,-2.5338,-.7425;2.841,-3.4113,.6117;1.6366,-2.1261,.927;-4.5773,-1.5275,-.3287;-5.4504,-.4457,-.4743;-4.9688,.8658,-.4293;-3.602,1.1042,-.2367;-2.772,.0084,-.0973;-3.2082,-1.3022,-.1358;-4.9638,-2.5498,-.3653;-6.5173,-.6266,-.6245;-5.6599,1.7055,-.5442;-3.212,2.1258,-.1991;-2.5141,-2.1402,-.0204;-.0301,.4889,.2958; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0217136643 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.2041,-.0851,-.0907;2.6838,.7932,.7128;2.4557,1.7632,.2692;3.2336,.1874,-1.5337;3.0948,-.7725,-2.0502;2.3562,.8059,-1.7692;3.6187,-1.4217,.3465;4.0273,-1.348,1.362;4.4492,-1.7256,-.3058;2.6686,.6701,2.1928;3.6897,.8513,2.57;1.9999,1.426,2.6163;2.344,-.3219,2.529;4.5279,.8555,-1.9658;4.5132,1.0196,-3.0521;4.6495,1.8302,-1.4714;5.4002,.2304,-1.7256;2.4791,-2.4301,.2834;2.0938,-2.5337,-.7412;2.8448,-3.4121,.6133;1.6439,-2.1234,.9281;-4.5912,-1.5297,-.3308;-5.4647,-.4482,-.4764;-4.9834,.8633,-.4313;-3.6165,1.1022,-.2387;-2.7861,.0066,-.0993;-3.222,-1.3042,-.1379;-4.9774,-2.5521,-.3675;-6.5315,-.6294,-.6266;-5.6747,1.7028,-.5462;-3.2272,2.124,-.2011;-2.5282,-2.1422,-.0225;-.0287,.4929,.2967; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0216999459 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.2141,-.0868,-.0893;2.7,.792,.7153;2.4671,1.7611,.2715;3.2401,.1859,-1.5328;3.1005,-.7742,-2.0486;2.3619,.8041,-1.7658;3.6276,-1.4246,.3463;4.0379,-1.3519,1.3611;4.4563,-1.7293,-.3078;2.6835,.6679,2.1949;3.7043,.8487,2.5726;2.0145,1.4237,2.6182;2.3585,-.3244,2.5301;4.5333,.8544,-1.9674;4.5161,1.0184,-3.0537;4.6557,1.829,-1.4733;5.4064,.2295,-1.7293;2.4855,-2.4302,.2844;2.0994,-2.5336,-.7399;2.8492,-3.4128,.6148;1.6514,-2.121,.9292;-4.6051,-1.5321,-.3329;-5.4789,-.4508,-.4784;-4.998,.8609,-.4333;-3.6312,1.1003,-.2407;-2.8011,.0047,-.1015;-3.2359,-1.3062,-.14;-4.9908,-2.5547,-.3696;-6.5456,-.6323,-.6287;-5.6894,1.7003,-.5481;-3.2419,2.1221,-.203;-2.5416,-2.144,-.0245;-.0267,.4971,.2977; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0216855667 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.2241,-.0893,-.0886;2.7156,.7911,.7183;2.4816,1.7599,.2752;3.2472,.1841,-1.532;3.1068,-.7758,-2.0478;2.3682,.8022,-1.7626;3.637,-1.4278,.3457;4.0497,-1.3561,1.3596;4.4637,-1.7335,-.3104;2.7001,.6655,2.1974;3.721,.8459,2.5754;2.0316,1.4211,2.6218;2.3753,-.327,2.5319;4.5394,.853,-1.9692;4.5194,1.0172,-3.0554;4.6627,1.8276,-1.4753;5.4131,.2282,-1.7333;2.4927,-2.4308,.2857;2.1056,-2.5341,-.7383;2.854,-3.414,.6167;1.6598,-2.1187,.9307;-4.6186,-1.5342,-.335;-5.4931,-.4535,-.4805;-5.0124,.8583,-.4353;-3.6456,1.0983,-.2426;-2.8143,.0032,-.1034;-3.2494,-1.3079,-.1419;-5.004,-2.5569,-.3717;-6.5598,-.6354,-.6308;-5.7042,1.6974,-.5501;-3.2575,2.1205,-.205;-2.5555,-2.1459,-.0266;-.0262,.5013,.2985; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0216854349 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.2242,-.0889,-.0883;2.7156,.7907,.718;2.4796,1.7593,.2745;3.247,.1843,-1.532;3.1065,-.7758,-2.0474;2.3681,.8023,-1.7626;3.6369,-1.4277,.3458;4.0494,-1.356,1.3597;4.4636,-1.7332,-.3103;2.6995,.6655,2.1972;3.7204,.8462,2.5749;2.0307,1.4211,2.6212;2.3748,-.327,2.5318;4.5392,.853,-1.9691;4.5194,1.0171,-3.0553;4.6626,1.8276,-1.4752;5.4129,.2281,-1.7331;2.4926,-2.4307,.2856;2.1054,-2.534,-.7384;2.8542,-3.4138,.6165;1.6596,-2.1189,.9307;-4.6187,-1.5343,-.335;-5.493,-.4535,-.4805;-5.0125,.8584,-.4353;-3.6457,1.0984,-.2426;-2.8152,.003,-.1035;-3.2495,-1.3081,-.1419;-5.0039,-2.5571,-.3717;-6.5596,-.6354,-.6307;-5.7041,1.6976,-.5501;-3.257,2.1204,-.2049;-2.5551,-2.1457,-.0266;-.0257,.5014,.2986; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0216705969 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.2339,-.091,-.0874;2.731,.7893,.7205;2.4914,1.7571,.2772;3.2537,.1827,-1.5312;3.112,-.7773,-2.0464;2.3743,.8008,-1.7594;3.6463,-1.4306,.3453;4.0609,-1.3599,1.3584;4.471,-1.7368,-.3129;2.7147,.6629,2.1993;3.7355,.8437,2.5771;2.0457,1.4181,2.6236;2.3904,-.33,2.5331;4.5452,.8512,-1.9707;4.523,1.0155,-3.0568;4.6697,1.8257,-1.4769;5.4192,.2261,-1.7367;2.4998,-2.4313,.2867;2.1116,-2.5345,-.7368;2.8597,-3.4149,.618;1.6681,-2.1172,.9323;-4.6324,-1.5367,-.337;-5.5071,-.4562,-.4825;-5.0272,.8559,-.4373;-3.6605,1.0965,-.2446;-2.8297,.0014,-.1055;-3.2632,-1.31,-.1439;-5.0171,-2.5596,-.3737;-6.5737,-.6385,-.6328;-5.719,1.6948,-.552;-3.2722,2.1187,-.2069;-2.5685,-2.1473,-.0285;-.0246,.5058,.2996; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0216545422 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.2437,-.0935,-.0867;2.7456,.7879,.7231;2.5044,1.7555,.2806;3.2608,.181,-1.5305;3.1177,-.7787,-2.0458;2.3811,.7996,-1.7564;3.656,-1.4336,.3445;4.0731,-1.3637,1.3566;4.4789,-1.7404,-.3158;2.7307,.6602,2.2015;3.7516,.8415,2.579;2.0616,1.4148,2.6269;2.4075,-.3331,2.5349;4.5517,.8492,-1.9723;4.5272,1.0137,-3.0583;4.6776,1.8235,-1.4786;5.426,.2237,-1.7404;2.5079,-2.4323,.288;2.1182,-2.5353,-.735;2.8662,-3.4164,.6194;1.6775,-2.1162,.9344;-4.6458,-1.5389,-.339;-5.5212,-.459,-.4845;-5.0417,.8532,-.4393;-3.6749,1.0946,-.2466;-2.8433,0,-.1075;-3.2765,-1.3116,-.1459;-5.03,-2.562,-.3757;-6.5877,-.6418,-.6348;-5.734,1.6918,-.554;-3.2877,2.1171,-.2091;-2.5819,-2.1489,-.0306;-.0241,.5104,.3006; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0216377603 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.2533,-.0951,-.0856;2.7597,.786,.725;2.5134,1.7527,.2825;3.2675,.1797,-1.5298;3.1224,-.7799,-2.0446;2.3877,.799,-1.7533;3.6657,-1.4361,.344;4.0848,-1.3669,1.3552;4.4867,-1.743,-.3184;2.7444,.6574,2.2032;3.7652,.84,2.5804;2.0744,1.411,2.6287;2.4227,-.3366,2.536;4.5582,.8467,-1.9737;4.5317,1.0115,-3.0596;4.6857,1.8209,-1.48;5.4323,.2205,-1.7435;2.516,-2.4331,.2892;2.1246,-2.5357,-.7332;2.8738,-3.4176,.62;1.6871,-2.1161,.9369;-4.6594,-1.5415,-.341;-5.5352,-.4619,-.4865;-5.0565,.8507,-.4413;-3.6899,1.0929,-.2488;-2.8587,-.0018,-.1099;-3.2902,-1.3137,-.1481;-5.0429,-2.5648,-.3776;-6.6015,-.6452,-.6366;-5.7491,1.689,-.556;-3.3025,2.1153,-.2112;-2.5945,-2.1502,-.0328;-.0219,.5151,.3019; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0216373327 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 24 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.2532,-.0955,-.086;2.7593,.7863,.7253;2.5153,1.7533,.2833;3.2677,.1795,-1.5298;3.1228,-.7799,-2.045;2.388,.7989,-1.7534;3.6658,-1.4362,.3438;4.0852,-1.367,1.355;4.4868,-1.7433,-.3186;2.7452,.6575,2.2034;3.766,.8399,2.5806;2.0753,1.411,2.6295;2.4236,-.3366,2.5364;4.5584,.8468,-1.9738;4.5318,1.0116,-3.0597;4.6859,1.821,-1.4801;5.4326,.2206,-1.7437;2.5162,-2.4333,.2892;2.1247,-2.5358,-.7331;2.8737,-3.4179,.6201;1.6874,-2.1161,.937;-4.6593,-1.5414,-.341;-5.5352,-.4619,-.4865;-5.0564,.8505,-.4413;-3.6898,1.0928,-.2488;-2.8579,-.0017,-.1098;-3.29,-1.3135,-.1481;-5.043,-2.5647,-.3777;-6.6016,-.6453,-.6367;-5.7491,1.6888,-.556;-3.3029,2.1154,-.2114;-2.5948,-2.1504,-.0328;-.0224,.5151,.3019; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0216193766 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.2627,-.0975,-.0852;2.7728,.7845,.7275;2.5259,1.7511,.286;3.2748,.1782,-1.5292;3.1278,-.7809,-2.0443;2.3952,.7987,-1.7506;3.6758,-1.4387,.343;4.0976,-1.3701,1.3532;4.4949,-1.7459,-.3216;2.7597,.6547,2.2053;3.7804,.8385,2.582;2.089,1.4071,2.6321;2.4399,-.34,2.5379;4.5654,.8442,-1.9751;4.5369,1.0093,-3.0609;4.6948,1.8181,-1.4814;5.4394,.217,-1.7469;2.5251,-2.4345,.2905;2.1316,-2.5366,-.7311;2.8822,-3.4195,.6209;1.6978,-2.1164,.9398;-4.6726,-1.5439,-.343;-5.5492,-.465,-.4885;-5.0711,.8477,-.4434;-3.7045,1.0909,-.251;-2.8723,-.0032,-.1121;-3.3033,-1.3153,-.1502;-5.0556,-2.5674,-.3796;-6.6155,-.649,-.6385;-5.7642,1.6857,-.5581;-3.3183,2.1137,-.2137;-2.6075,-2.1517,-.0351;-.0209,.5201,.3032; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0216193269 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.2627,-.0972,-.0851;2.7728,.7843,.7273;2.5246,1.7507,.2855;3.2746,.1783,-1.5292;3.1276,-.781,-2.044;2.395,.7987,-1.7506;3.6757,-1.4386,.3431;4.0973,-1.37,1.3533;4.4948,-1.7458,-.3215;2.7591,.6547,2.2051;3.7798,.8387,2.5817;2.0882,1.407,2.6316;2.4394,-.34,2.5378;4.5652,.8442,-1.9752;4.5368,1.0092,-3.0609;4.6946,1.8181,-1.4815;5.4392,.2169,-1.7468;2.5249,-2.4345,.2905;2.1315,-2.5365,-.7311;2.8821,-3.4194,.6207;1.6975,-2.1164,.9397;-4.6727,-1.544,-.343;-5.5492,-.465,-.4884;-5.0712,.8478,-.4434;-3.7047,1.091,-.251;-2.8729,-.0033,-.1121;-3.3035,-1.3155,-.1502;-5.0557,-2.5676,-.3796;-6.6154,-.649,-.6385;-5.7643,1.6858,-.558;-3.3181,2.1136,-.2136;-2.6074,-2.1516,-.035;-.0206,.5201,.3033; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0216007444 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 26 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.2716,-.0996,-.0847;2.7857,.7825,.7294;2.5355,1.7486,.2884;3.2814,.1769,-1.5287;3.132,-.7819,-2.0438;2.4023,.7987,-1.748;3.6855,-1.4412,.342;4.1099,-1.3731,1.3511;4.5027,-1.7484,-.325;2.7736,.6517,2.2069;3.7943,.8372,2.5829;2.102,1.4027,2.6345;2.456,-.3439,2.5393;4.5722,.841,-1.9765;4.5421,1.0065,-3.0622;4.7039,1.8146,-1.4827;5.4457,.2125,-1.7501;2.534,-2.4361,.2918;2.1384,-2.538,-.729;2.8908,-3.4213,.6216;1.7081,-2.1172,.9427;-4.6859,-1.5467,-.345;-5.5632,-.4682,-.4904;-5.0861,.8448,-.4455;-3.7196,1.089,-.2533;-2.8872,-.0048,-.1144;-3.3167,-1.3173,-.1523;-5.0682,-2.5704,-.3815;-6.6294,-.653,-.6403;-5.7797,1.6823,-.5602;-3.3338,2.112,-.2161;-2.6202,-2.153,-.0372;-.0196,.5252,.3046; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0215818644 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 27 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.2807,-.1012,-.084;2.7982,.7804,.7311;2.5443,1.746,.2906;3.2879,.1758,-1.5282;3.1358,-.7826,-2.0431;2.4095,.7992,-1.7452;3.6953,-1.4434,.3411;4.1221,-1.3758,1.3492;4.5106,-1.7505,-.3281;2.7866,.6487,2.2084;3.8072,.8363,2.5837;2.1137,1.3982,2.6366;2.4715,-.3477,2.5405;4.5793,.8377,-1.978;4.5474,1.0034,-3.0635;4.7135,1.8108,-1.4841;5.452,.2075,-1.7532;2.5428,-2.4373,.2931;2.1452,-2.539,-.727;2.8996,-3.4227,.6222;1.7185,-2.1179,.9455;-4.6992,-1.5495,-.347;-5.5772,-.4716,-.4924;-5.1012,.8418,-.4476;-3.7348,1.0872,-.2554;-2.9025,-.0063,-.1165;-3.3302,-1.3193,-.1543;-5.0807,-2.5736,-.3834;-6.6432,-.6571,-.6423;-5.7953,1.6789,-.5624;-3.3495,2.1103,-.2182;-2.6326,-2.1541,-.0391;-.0173,.5303,.3061; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0215617378 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.289,-.1038,-.0842;2.81,.7787,.7331;2.5557,1.7444,.2938;3.2947,.1744,-1.528;3.1398,-.7832,-2.0435;2.4173,.8,-1.743;3.7051,-1.4459,.3396;4.135,-1.3786,1.3464;4.5183,-1.7531,-.3322;2.8012,.6457,2.2102;3.8218,.835,2.5845;2.1276,1.3937,2.6399;2.4886,-.3516,2.5421;4.5867,.8339,-1.9794;4.5534,1.0003,-3.0648;4.7238,1.8066,-1.4853;5.4586,.2018,-1.7566;2.552,-2.4392,.2946;2.1522,-2.541,-.7245;2.9086,-3.4247,.6236;1.7292,-2.1186,.9486;-4.7124,-1.5522,-.349;-5.5913,-.4752,-.4947;-5.1162,.8386,-.4498;-3.75,1.0853,-.2574;-2.9166,-.0075,-.118;-3.3434,-1.3209,-.156;-5.093,-2.5766,-.3855;-6.6572,-.6616,-.6448;-5.8111,1.6749,-.5648;-3.3662,2.1089,-.2201;-2.6455,-2.1553,-.0407;-.0163,.5354,.3075; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0215621021 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.2894,-.1032,-.0837;2.81,.7783,.7328;2.5537,1.7437,.293;3.2946,.1746,-1.5279;3.1394,-.7833,-2.0429;2.4171,.8001,-1.7428;3.705,-1.4457,.3398;4.1346,-1.3786,1.3467;4.5183,-1.7528,-.3318;2.8003,.6457,2.2099;3.8209,.8353,2.584;2.1265,1.3937,2.6392;2.4878,-.3515,2.542;4.5866,.8339,-1.9795;4.5532,1.0002,-3.0649;4.7237,1.8066,-1.4854;5.4584,.2018,-1.7566;2.5518,-2.4389,.2945;2.1521,-2.5407,-.7247;2.9085,-3.4243,.6234;1.729,-2.1185,.9485;-4.7124,-1.5523,-.349;-5.5912,-.4751,-.4946;-5.1163,.8387,-.4498;-3.7502,1.0854,-.2573;-2.9174,-.0076,-.1181;-3.3436,-1.321,-.156;-5.093,-2.5767,-.3855;-6.6571,-.6615,-.6447;-5.8111,1.6751,-.5647;-3.3658,2.1088,-.22;-2.6453,-2.1552,-.0405;-.0156,.5353,.3075; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0215618793 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 28 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.2891,-.1036,-.0841;2.8099,.7786,.733;2.5548,1.7441,.2935;3.2946,.1745,-1.528;3.1396,-.7833,-2.0433;2.4171,.7999,-1.743;3.7049,-1.4459,.3397;4.1347,-1.3786,1.3465;4.5182,-1.7531,-.332;2.8007,.6457,2.2101;3.8214,.835,2.5843;2.127,1.3938,2.6396;2.488,-.3515,2.542;4.5866,.8339,-1.9795;4.5532,1.0003,-3.0649;4.7236,1.8066,-1.4854;5.4584,.2018,-1.7566;2.5518,-2.4391,.2946;2.1521,-2.5409,-.7246;2.9084,-3.4246,.6236;1.729,-2.1185,.9485;-4.7125,-1.5522,-.349;-5.5914,-.4752,-.4946;-5.1164,.8386,-.4498;-3.7502,1.0853,-.2573;-2.917,-.0076,-.118;-3.3436,-1.3209,-.156;-5.0931,-2.5766,-.3855;-6.6572,-.6616,-.6447;-5.8112,1.675,-.5648;-3.3661,2.1088,-.22;-2.6455,-2.1553,-.0406;-.016,.5354,.3075; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0215429936 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.2981,-.1044,-.0831;2.8213,.7764,.7343;2.5618,1.7414,.2952;3.3009,.1738,-1.5274;3.1421,-.7836,-2.0423;2.4245,.8016,-1.7401;3.7142,-1.4475,.3389;4.1463,-1.3809,1.3448;4.5257,-1.7546,-.3349;2.812,.6427,2.2112;3.8323,.8344,2.5848;2.1367,1.3891,2.641;2.5019,-.3554,2.5428;4.5938,.8299,-1.9812;4.5587,.9965,-3.0665;4.7342,1.8021,-1.487;5.4644,.1955,-1.7601;2.5602,-2.4398,.2957;2.1585,-2.5415,-.7227;2.9168,-3.4254,.6241;1.7388,-2.1188,.9512;-4.726,-1.5552,-.351;-5.6055,-.4786,-.4969;-5.1319,.8357,-.452;-3.766,1.0837,-.2589;-2.9333,-.009,-.1194;-3.3573,-1.3229,-.1575;-5.1056,-2.5799,-.3877;-6.671,-.6659,-.6474;-5.8272,1.6716,-.5672;-3.3821,2.1073,-.2214;-2.658,-2.1562,-.0418;-.0124,.5403,.3089; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0215420312 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.2976,-.1054,-.0839;2.8211,.7769,.7347;2.5647,1.7424,.2962;3.3012,.1735,-1.5276;3.1428,-.7836,-2.043;2.425,.8013,-1.7406;3.7144,-1.4478,.3385;4.1468,-1.381,1.3442;4.5258,-1.7551,-.3354;2.8133,.6428,2.2116;3.8337,.834,2.5854;2.1384,1.3892,2.6421;2.5031,-.3554,2.5431;4.5941,.8299,-1.9812;4.5591,.9967,-3.0665;4.7344,1.8021,-1.487;5.4647,.1956,-1.7602;2.5606,-2.4402,.2959;2.1589,-2.542,-.7225;2.9169,-3.4259,.6245;1.7392,-2.1189,.9513;-4.7259,-1.555,-.351;-5.6056,-.4787,-.497;-5.1318,.8355,-.452;-3.7659,1.0836,-.2589;-2.9321,-.0088,-.1192;-3.3571,-1.3226,-.1574;-5.1056,-2.5797,-.3877;-6.6713,-.6661,-.6475;-5.8274,1.6712,-.5673;-3.3829,2.1074,-.2214;-2.6586,-2.1564,-.0418;-.0132,.5403,.3089; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0215425096 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.2982,-.1047,-.0833;2.8212,.7766,.7344;2.5629,1.7417,.2954;3.3012,.1737,-1.5274;3.1427,-.7836,-2.0424;2.4248,.8014,-1.7403;3.7144,-1.4476,.3388;4.1465,-1.3809,1.3447;4.5259,-1.7548,-.3349;2.8124,.6428,2.2113;3.8328,.8342,2.5851;2.1373,1.3893,2.6413;2.5021,-.3552,2.5429;4.594,.83,-1.9812;4.559,.9967,-3.0665;4.7343,1.8022,-1.4871;5.4647,.1958,-1.76;2.5604,-2.4399,.2958;2.1588,-2.5416,-.7226;2.9169,-3.4256,.6242;1.739,-2.1187,.9511;-4.7258,-1.5551,-.351;-5.6054,-.4787,-.497;-5.1317,.8356,-.452;-3.7659,1.0837,-.2589;-2.9327,-.0089,-.1193;-3.3571,-1.3227,-.1574;-5.1054,-2.5798,-.3877;-6.671,-.666,-.6475;-5.8272,1.6714,-.5672;-3.3823,2.1074,-.2214;-2.6581,-2.1562,-.0417;-.0124,.5403,.3089; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0215422084 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 29 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.2978,-.1052,-.0837;2.8212,.7768,.7346;2.5641,1.7422,.2959;3.3012,.1736,-1.5276;3.1429,-.7836,-2.0428;2.4249,.8013,-1.7405;3.7144,-1.4477,.3386;4.1466,-1.3809,1.3444;4.5259,-1.755,-.3352;2.8129,.6428,2.2115;3.8334,.834,2.5853;2.138,1.3893,2.6418;2.5025,-.3553,2.543;4.594,.83,-1.9812;4.559,.9967,-3.0665;4.7343,1.8022,-1.487;5.4648,.1957,-1.7601;2.5605,-2.4401,.2958;2.1589,-2.5419,-.7226;2.9169,-3.4258,.6244;1.7391,-2.1188,.9512;-4.7259,-1.555,-.351;-5.6056,-.4787,-.497;-5.1318,.8355,-.452;-3.7659,1.0836,-.2589;-2.9323,-.0088,-.1192;-3.3572,-1.3227,-.1574;-5.1055,-2.5798,-.3877;-6.6712,-.6661,-.6475;-5.8273,1.6713,-.5673;-3.3827,2.1074,-.2214;-2.6584,-2.1563,-.0417;-.0129,.5404,.3089; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0215218765 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3062,-.1069,-.0836;2.8324,.7753,.7363;2.5741,1.7406,.2985;3.308,.1728,-1.5273;3.1463,-.7837,-2.0428;2.4331,.8031,-1.7383;3.7238,-1.4496,.3374;4.1588,-1.3831,1.3421;4.5334,-1.7569,-.3386;2.8259,.6401,2.2129;3.8462,.8331,2.5861;2.15,1.3852,2.6443;2.5178,-.3587,2.5442;4.602,.8259,-1.9826;4.5656,.9931,-3.0677;4.7456,1.7975,-1.4883;5.4714,.1892,-1.7634;2.5693,-2.4413,.2973;2.1657,-2.5432,-.7203;2.9257,-3.4271,.6256;1.7494,-2.1192,.9541;-4.739,-1.5578,-.3531;-5.6197,-.4823,-.4996;-5.1472,.8323,-.4542;-3.7816,1.0819,-.2602;-2.9473,-.0099,-.12;-3.3706,-1.3242,-.1586;-5.1177,-2.5829,-.3901;-6.6851,-.6707,-.6509;-5.8434,1.6674,-.5699;-3.3996,2.1061,-.2225;-2.6713,-2.1573,-.0426;-.0101,.5454,.3103; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0215224360 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3066,-.1063,-.0831;2.8323,.7749,.7359;2.5721,1.7399,.2977;3.3078,.1728,-1.5272;3.1458,-.7839,-2.0422;2.4327,.8029,-1.7381;3.7236,-1.4495,.3377;4.1582,-1.3832,1.3424;4.5333,-1.7568,-.3382;2.8249,.64,2.2126;3.8452,.833,2.5856;2.1489,1.3853,2.6435;2.5166,-.3587,2.5439;4.6017,.8259,-1.9828;4.5652,.993,-3.0679;4.7453,1.7975,-1.4886;5.4711,.1893,-1.7634;2.569,-2.4411,.2971;2.1654,-2.5428,-.7206;2.9254,-3.4269,.6252;1.749,-2.1192,.9539;-4.7392,-1.5579,-.353;-5.6197,-.4823,-.4995;-5.1474,.8325,-.4542;-3.7819,1.082,-.2602;-2.9481,-.01,-.12;-3.3708,-1.3243,-.1585;-5.1177,-2.583,-.39;-6.685,-.6706,-.6507;-5.8435,1.6676,-.5698;-3.3994,2.1061,-.2224;-2.671,-2.1571,-.0425;-.0095,.5453,.3103; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0215221479 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 30 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3062,-.1068,-.0835;2.8323,.7751,.7361;2.5733,1.7403,.2981;3.3078,.1727,-1.5273;3.1459,-.7839,-2.0427;2.4328,.8029,-1.7383;3.7236,-1.4497,.3374;4.1584,-1.3832,1.3422;4.5332,-1.757,-.3385;2.8253,.64,2.2127;3.8457,.8328,2.5859;2.1496,1.3853,2.644;2.517,-.3588,2.544;4.6017,.8258,-1.9828;4.5652,.993,-3.0679;4.7453,1.7974,-1.4885;5.4711,.1891,-1.7635;2.569,-2.4413,.2971;2.1654,-2.5432,-.7205;2.9254,-3.4271,.6254;1.7491,-2.1193,.954;-4.7392,-1.5578,-.353;-5.6199,-.4823,-.4995;-5.1474,.8323,-.4542;-3.7819,1.0819,-.2602;-2.9477,-.0099,-.1199;-3.3708,-1.3242,-.1585;-5.1178,-2.5829,-.39;-6.6852,-.6707,-.6507;-5.8436,1.6675,-.5699;-3.3998,2.1061,-.2224;-2.6713,-2.1572,-.0425;-.01,.5453,.3102; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0215026153 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.315,-.1077,-.0829;2.8432,.7733,.7373;2.5812,1.7382,.2998;3.3144,.1721,-1.5269;3.1487,-.784,-2.042;2.4408,.8048,-1.7359;3.7326,-1.4513,.3366;4.1696,-1.3854,1.3403;4.5404,-1.7587,-.3414;2.8367,.6374,2.2138;3.857,.8319,2.5863;2.1599,1.3815,2.6455;2.5303,-.362,2.5448;4.6094,.8214,-1.9844;4.5715,.9889,-3.0695;4.7567,1.7925,-1.4901;5.4774,.1822,-1.7668;2.5772,-2.4421,.2983;2.1717,-2.5437,-.7186;2.9335,-3.428,.626;1.7586,-2.1195,.9565;-4.7524,-1.5606,-.3551;-5.634,-.486,-.5022;-5.1632,.8293,-.4563;-3.7981,1.0805,-.2611;-2.9637,-.0108,-.1202;-3.3844,-1.3257,-.1592;-5.1297,-2.5862,-.3925;-6.699,-.6755,-.6544;-5.86,1.6637,-.5726;-3.4168,2.105,-.2229;-2.6838,-2.1577,-.0427;-.0061,.5501,.3115; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0215021255 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 31 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3146,-.1082,-.0833;2.8431,.7735,.7375;2.5825,1.7386,.3003;3.3145,.1719,-1.5271;3.1489,-.784,-2.0424;2.441,.8047,-1.7362;3.7326,-1.4514,.3363;4.1698,-1.3854,1.34;4.5404,-1.7589,-.3417;2.8373,.6374,2.2139;3.8576,.8316,2.5865;2.1607,1.3815,2.6459;2.5307,-.362,2.5448;4.6095,.8214,-1.9844;4.5717,.9889,-3.0695;4.7568,1.7924,-1.4901;5.4775,.1822,-1.7669;2.5774,-2.4424,.2984;2.1717,-2.5441,-.7185;2.9337,-3.4283,.6261;1.7588,-2.1197,.9567;-4.7524,-1.5605,-.355;-5.6341,-.486,-.5022;-5.1632,.8292,-.4564;-3.7981,1.0805,-.261;-2.9633,-.0107,-.12;-3.3844,-1.3255,-.1592;-5.1297,-2.5861,-.3925;-6.6991,-.6756,-.6545;-5.8602,1.6635,-.5727;-3.4173,2.1051,-.2229;-2.684,-2.1577,-.0426;-.0065,.5501,.3115; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0214819678 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 32 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3229,-.1096,-.0832;2.8539,.7721,.7387;2.5917,1.7371,.3023;3.3213,.1713,-1.5269;3.1518,-.7839,-2.0423;2.4495,.807,-1.7342;3.7415,-1.4531,.3352;4.1812,-1.3874,1.3378;4.5476,-1.7607,-.3449;2.8492,.635,2.215;3.8695,.8306,2.5869;2.1719,1.3779,2.6479;2.5445,-.3651,2.5457;4.6177,.8168,-1.986;4.5786,.9848,-3.0709;4.7687,1.7871,-1.4915;5.484,.1748,-1.7701;2.5857,-2.4433,.2996;2.178,-2.5449,-.7164;2.9421,-3.4294,.6268;1.7687,-2.1202,.9596;-4.7653,-1.5633,-.357;-5.6482,-.4899,-.5052;-5.1791,.8259,-.4586;-3.8145,1.0792,-.2616;-2.9789,-.0112,-.1196;-3.3977,-1.3267,-.1595;-5.1412,-2.5893,-.3951;-6.7127,-.6808,-.6587;-5.877,1.6594,-.5757;-3.4351,2.1042,-.223;-2.6964,-2.1579,-.0422;-.0028,.5549,.3127; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0214620299 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 33 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3312,-.1106,-.083;2.8641,.7704,.7396;2.5997,1.7353,.3037;3.3278,.1705,-1.5268;3.1541,-.7841,-2.042;2.4577,.8092,-1.7323;3.7501,-1.4546,.3341;4.1919,-1.3893,1.3358;4.5544,-1.7624,-.3478;2.8601,.6326,2.2157;3.8804,.8296,2.5869;2.1821,1.3746,2.6491;2.5571,-.368,2.5462;4.6257,.8117,-1.9879;4.5852,.9801,-3.0727;4.7807,1.7815,-1.4934;5.4902,.1668,-1.7737;2.5936,-2.4441,.3006;2.1837,-2.5453,-.7145;2.9501,-3.4305,.6268;1.7781,-2.1208,.9624;-4.7783,-1.566,-.3588;-5.6624,-.4938,-.5081;-5.1953,.8228,-.4608;-3.8314,1.078,-.262;-2.9953,-.0115,-.1189;-3.4113,-1.3277,-.1593;-5.1526,-2.5926,-.3975;-6.7264,-.6861,-.6631;-5.8941,1.6553,-.5789;-3.4531,2.1035,-.2229;-2.7088,-2.1577,-.0411;.0013,.5594,.3139; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0214409795 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3389,-.1127,-.0839;2.8743,.769,.7405;2.6096,1.7339,.3055;3.3347,.1695,-1.5273;3.1565,-.7841,-2.0428;2.467,.8118,-1.7311;3.759,-1.4566,.3322;4.2038,-1.3913,1.3327;4.5613,-1.7645,-.352;2.8726,.6301,2.2164;3.893,.8282,2.5867;2.1943,1.371,2.6512;2.5714,-.3711,2.5469;4.6344,.8058,-1.9899;4.593,.9748,-3.0745;4.794,1.7747,-1.4952;5.4968,.1574,-1.7774;2.6021,-2.4457,.302;2.1895,-2.5467,-.7121;2.959,-3.4322,.6273;1.7886,-2.122,.966;-4.7912,-1.5685,-.3605;-5.6767,-.4977,-.5113;-5.2115,.8194,-.4634;-3.8481,1.0769,-.2623;-3.0105,-.0115,-.1176;-3.4248,-1.3282,-.1587;-5.164,-2.5956,-.3997;-6.7402,-.6916,-.6681;-5.9113,1.6509,-.5827;-3.4718,2.103,-.2229;-2.7216,-2.1574,-.0393;.0035,.5641,.3151; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0214415709 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3393,-.1121,-.0833;2.8743,.7687,.7402;2.6079,1.7333,.3049;3.3346,.1696,-1.5271;3.156,-.7841,-2.0422;2.4667,.8119,-1.7309;3.7589,-1.4564,.3325;4.2034,-1.3913,1.3331;4.5613,-1.7642,-.3516;2.8716,.6301,2.2161;3.8919,.8285,2.5864;2.193,1.371,2.6504;2.5705,-.3711,2.5466;4.6343,.8057,-1.99;4.5927,.9746,-3.0747;4.794,1.7746,-1.4954;5.4966,.1572,-1.7776;2.6019,-2.4454,.3019;2.1893,-2.5461,-.7122;2.9591,-3.432,.6268;1.7884,-2.1222,.9661;-4.7913,-1.5686,-.3604;-5.6766,-.4976,-.5112;-5.2114,.8196,-.4633;-3.8481,1.077,-.2623;-3.0112,-.0116,-.1177;-3.4249,-1.3284,-.1587;-5.164,-2.5957,-.3996;-6.74,-.6914,-.6679;-5.9111,1.6512,-.5826;-3.4712,2.1029,-.2228;-2.7213,-2.1573,-.0393;.0041,.564,.3152; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0214410841 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3388,-.1126,-.0838;2.8743,.7688,.7404;2.609,1.7336,.3053;3.3345,.1694,-1.5273;3.1561,-.7842,-2.0427;2.4667,.8117,-1.7311;3.7588,-1.4566,.3322;4.2036,-1.3914,1.3326;4.5612,-1.7645,-.352;2.8722,.63,2.2163;3.8926,.8283,2.5866;2.1937,1.3709,2.6509;2.5711,-.3712,2.5467;4.6342,.8056,-1.99;4.5927,.9747,-3.0747;4.7939,1.7744,-1.4953;5.4966,.1571,-1.7776;2.602,-2.4457,.3019;2.1892,-2.5465,-.7121;2.959,-3.4323,.6269;1.7885,-2.1224,.9662;-4.7914,-1.5686,-.3604;-5.6768,-.4976,-.5112;-5.2115,.8195,-.4633;-3.8482,1.0769,-.2623;-3.0108,-.0116,-.1177;-3.4249,-1.3283,-.1587;-5.1641,-2.5957,-.3996;-6.7403,-.6915,-.668;-5.9113,1.6511,-.5826;-3.4716,2.1029,-.2229;-2.7217,-2.1574,-.0393;.0034,.5641,.3152; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0214414008 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 34 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3392,-.1122,-.0834;2.8743,.7687,.7403;2.6082,1.7334,.305;3.3345,.1696,-1.5272;3.156,-.7841,-2.0423;2.4667,.8119,-1.7309;3.7589,-1.4564,.3324;4.2035,-1.3913,1.3329;4.5613,-1.7643,-.3517;2.8718,.6301,2.2162;3.8921,.8285,2.5865;2.1931,1.3709,2.6505;2.5707,-.3711,2.5466;4.6342,.8057,-1.99;4.5927,.9747,-3.0747;4.794,1.7745,-1.4953;5.4966,.1572,-1.7776;2.602,-2.4455,.3019;2.1892,-2.5462,-.7121;2.9591,-3.4321,.6267;1.7885,-2.1223,.9662;-4.7913,-1.5686,-.3604;-5.6766,-.4976,-.5112;-5.2114,.8196,-.4633;-3.8481,1.0769,-.2623;-3.0111,-.0116,-.1178;-3.4249,-1.3284,-.1587;-5.164,-2.5957,-.3996;-6.7401,-.6914,-.6679;-5.9111,1.6512,-.5826;-3.4712,2.1029,-.2228;-2.7214,-2.1574,-.0393;.004,.564,.3152; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0214211749 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.347,-.1135,-.0839;2.8841,.767,.7407;2.6159,1.7315,.3062;3.3409,.1688,-1.5276;3.1569,-.784,-2.0427;2.4758,.8153,-1.7295;3.7676,-1.458,.3308;4.2147,-1.3931,1.3301;4.568,-1.7659,-.3556;2.8825,.6274,2.2165;3.9027,.8275,2.5862;2.2029,1.367,2.6516;2.5834,-.3745,2.5467;4.6429,.7988,-1.9926;4.6001,.9682,-3.0771;4.8081,1.7667,-1.4978;5.5026,.1462,-1.7821;2.6102,-2.4466,.3029;2.1946,-2.5467,-.71;2.968,-3.4334,.6263;1.7988,-2.1236,.9697;-4.8045,-1.5711,-.3618;-5.691,-.5012,-.5143;-5.2277,.8166,-.4659;-3.865,1.076,-.2626;-3.0272,-.0117,-.1164;-3.4387,-1.3291,-.1578;-5.1757,-2.5987,-.4015;-6.7539,-.6965,-.6729;-5.9282,1.6472,-.5865;-3.4894,2.1024,-.2228;-2.7342,-2.157,-.037;.0067,.5685,.3165; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0214203359 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3468,-.114,-.0843;2.8842,.7672,.7409;2.6173,1.7319,.3066;3.3412,.1686,-1.5278;3.1575,-.7841,-2.043;2.4762,.815,-1.7299;3.7678,-1.4582,.3305;4.2153,-1.3931,1.3297;4.5682,-1.7661,-.356;2.8833,.6275,2.2167;3.9036,.8275,2.5864;2.2038,1.3669,2.652;2.5844,-.3745,2.5468;4.6432,.7987,-1.9925;4.6006,.9682,-3.077;4.8082,1.7667,-1.4978;5.5029,.1463,-1.7818;2.6106,-2.447,.3031;2.1949,-2.5471,-.7097;2.9684,-3.4338,.6265;1.7992,-2.1239,.97;-4.8043,-1.5709,-.3619;-5.6909,-.5012,-.5144;-5.2275,.8165,-.4659;-3.8648,1.0759,-.2626;-3.0265,-.0116,-.1164;-3.4385,-1.3289,-.1578;-5.1756,-2.5986,-.4016;-6.7539,-.6965,-.6729;-5.9281,1.6472,-.5865;-3.4895,2.1024,-.2228;-2.7343,-2.1571,-.0371;.0062,.5687,.3166; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0214206146 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3472,-.1135,-.0839;2.8842,.767,.7408;2.6164,1.7316,.3063;3.3413,.1688,-1.5276;3.1573,-.7839,-2.0427;2.4763,.8153,-1.7295;3.7679,-1.458,.3308;4.2152,-1.393,1.33;4.5683,-1.7659,-.3556;2.8828,.6275,2.2166;3.9029,.8279,2.5863;2.203,1.3669,2.6517;2.584,-.3745,2.5468;4.6433,.7988,-1.9925;4.6004,.9684,-3.077;4.8085,1.7667,-1.4977;5.503,.1462,-1.7821;2.6106,-2.4467,.303;2.1949,-2.5467,-.7098;2.9685,-3.4335,.6263;1.7993,-2.1238,.97;-4.8042,-1.571,-.3619;-5.6907,-.5012,-.5143;-5.2273,.8166,-.4659;-3.8647,1.076,-.2626;-3.0268,-.0117,-.1165;-3.4384,-1.329,-.1578;-5.1755,-2.5986,-.4015;-6.7536,-.6964,-.6729;-5.9279,1.6473,-.5865;-3.4891,2.1024,-.2228;-2.734,-2.1571,-.0371;.0068,.5687,.3166; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0214202597 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 35 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3469,-.1139,-.0842;2.8842,.7671,.7409;2.617,1.7318,.3065;3.3413,.1686,-1.5277;3.1574,-.784,-2.0429;2.4763,.8151,-1.7298;3.7679,-1.4581,.3306;4.2153,-1.3931,1.3298;4.5682,-1.7661,-.3559;2.8832,.6275,2.2166;3.9033,.8278,2.5864;2.2034,1.3668,2.6519;2.5844,-.3745,2.5468;4.6432,.7988,-1.9925;4.6005,.9683,-3.077;4.8084,1.7667,-1.4978;5.5029,.1462,-1.7819;2.6107,-2.4469,.303;2.1949,-2.547,-.7098;2.9684,-3.4338,.6264;1.7993,-2.1239,.97;-4.8043,-1.571,-.3619;-5.6909,-.5012,-.5144;-5.2274,.8165,-.4659;-3.8647,1.0759,-.2627;-3.0266,-.0116,-.1164;-3.4385,-1.329,-.1578;-5.1756,-2.5986,-.4015;-6.7538,-.6965,-.6729;-5.928,1.6472,-.5865;-3.4894,2.1024,-.2228;-2.7343,-2.1571,-.0371;.0063,.5687,.3166; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0213996835 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 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= 313 313 313 313 313 MxSgAt= 33 MxSgA2= 33. 36 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3552,-.1148,-.0847;2.8941,.7657,.7413;2.6249,1.7302,.3077;3.3483,.1683,-1.5281;3.1579,-.7833,-2.0433;2.4867,.8198,-1.7283;3.7773,-1.4592,.3289;4.2274,-1.3942,1.327;4.5757,-1.767,-.3598;2.894,.6252,2.2169;3.914,.8276,2.586;2.213,1.3629,2.6529;2.5977,-.3776,2.5469;4.6531,.791,-1.9951;4.6093,.961,-3.0794;4.8247,1.7578,-1.5002;5.5096,.1335,-1.7865;2.62,-2.4478,.3043;2.2012,-2.5473,-.7073;2.9788,-3.4348,.6261;1.8107,-2.1253,.9739;-4.817,-1.5731,-.3631;-5.7045,-.5044,-.5175;-5.2427,.8139,-.4686;-3.8807,1.0751,-.2629;-3.042,-.0117,-.1149;-3.4518,-1.3296,-.1567;-5.1869,-2.6012,-.4032;-6.7669,-.701,-.678;-5.944,1.6437,-.5907;-3.5065,2.102,-.2227;-2.7467,-2.1568,-.0344;.0097,.5733,.3182; 1 open 1 1 1 -3096.32255788448 -3096.47264362509 -0.150085740614 -3096.70538190580 -0.232738280711 -3096.75298533480 -0.047603428992 -3096.76359080170 -0.010605466903 -3096.76420682701 -0.000616025310 -3096.76437664522 -0.000169818211 -3096.76445568532 -0.000079040097 -3096.76447315841 -0.000017473091 -3096.76447880706 -0.000005648652 -3096.76448164910 -0.000002842045 -3096.76448300542 -0.000001356320 -3096.76448334201 -0.000000336589 -3096.76448337733 -0.000000035317 -3096.76448338178 -0.000000004450 -3096.76448338370 -0.000000001918 -3096.76448338433 -0.000000000634 -3096.76448338443 -0.000000000101 -3096.76448338444 -0.000000000005 -3096.76448338445 -0.000000000010 -3096.76448338444 0.000000000005 -3096.76448338 21 0.7896 3.087572096500e+03 -9.743659427818e+03 2.369535082667e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7896 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) 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. 9982 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 3145728000 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= 99 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 96 vectors produced by pass 0 Test12= 3.23D-14 1.00D-09 XBig12= 1.50D-01 1.18D-01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 3.23D-14 1.00D-09 XBig12= 1.98D-02 3.99D-02. 96 vectors produced by pass 2 Test12= 3.23D-14 1.00D-09 XBig12= 5.50D-04 4.03D-03. 96 vectors produced by pass 3 Test12= 3.23D-14 1.00D-09 XBig12= 8.64D-06 7.46D-04. 96 vectors produced by pass 4 Test12= 3.23D-14 1.00D-09 XBig12= 1.58D-07 8.28D-05. 96 vectors produced by pass 5 Test12= 3.23D-14 1.00D-09 XBig12= 1.45D-09 5.88D-06. 96 vectors produced by pass 6 Test12= 3.23D-14 1.00D-09 XBig12= 1.26D-11 4.76D-07. 51 vectors produced by pass 7 Test12= 3.23D-14 1.00D-09 XBig12= 9.40D-14 2.87D-08. 12 vectors produced by pass 8 Test12= 3.23D-14 1.00D-09 XBig12= 6.94D-16 2.51D-09. 2 vectors produced by pass 9 Test12= 3.23D-14 1.00D-09 XBig12= 3.29D-16 1.97D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 737 with 102 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 267.262 1.192 178.437 13.263 2.289 129.310 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 N C H C H H C H H C H H H C H H H C H H H C C C C C C H H H H H Br 14 13 1 13 1 1 13 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 13 13 13 13 13 1 1 1 1 1 79 0.05691 -0.00001 0.00138 -0.00655 0.00116 0.00078 -0.00691 0.00102 0.00122 0.00074 0.00673 0.00021 0.00247 0.00913 0.00022 -0.00014 0.00001 0.01317 -0.00017 0.00003 -0.00018 0.03705 -0.00810 0.03736 -0.00497 0.54771 -0.00541 0.00134 0.00063 0.00133 0.00617 0.00611 0.89021 18.38904 -0.01158 6.15205 -7.36279 5.17469 3.48251 -7.77231 4.56807 5.46966 0.82774 30.06527 0.96046 11.03674 10.25845 0.98784 -0.61377 0.02342 14.81077 -0.75418 0.12748 -0.82120 41.65568 -9.10163 41.99785 -5.58495 615.72688 -6.07905 5.97590 2.82291 5.96111 27.56261 27.32521 1000.37197 6.56167 -0.00413 2.19520 -2.62723 1.84646 1.24265 -2.77335 1.63000 1.95171 0.29536 10.72804 0.34272 3.93818 3.66047 0.35248 -0.21901 0.00836 5.28485 -0.26911 0.04549 -0.29302 14.86378 -3.24769 14.98588 -1.99285 219.70666 -2.16915 2.13235 1.00729 2.12707 9.83502 9.75032 356.95760 6.13392 -0.00386 2.05210 -2.45596 1.72609 1.16164 -2.59256 1.52375 1.82448 0.27610 10.02869 0.32038 3.68146 3.42185 0.32951 -0.20473 0.00781 4.94034 -0.25157 0.04252 -0.27392 13.89484 -3.03598 14.00898 -1.86294 205.38438 -2.02775 1.99335 0.94162 1.98841 9.19390 9.11471 333.68817 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 0.320816 0.121037 0.002641 -0.001862 -0.001598 -0.001306 -0.001084 -0.000375 0.000775 -0.003297 0.000682 -0.001253 -0.001567 0.003936 -0.000252 0.000313 0.002495 0.002146 -0.000579 -0.000571 0.000407 0.018623 0.024960 0.021202 0.033876 0.617703 0.010370 -0.000442 0.000467 0.002680 -0.003046 -0.006502 -0.288991 -0.120354 -0.036725 0.006117 -0.003008 -0.002597 -0.002929 0.004393 0.000470 0.002272 -0.005922 -0.003044 -0.002710 -0.001923 -0.001668 -0.001238 0.000206 -0.002044 0.006718 0.001941 0.002390 0.002228 -0.024456 0.017180 -0.027059 0.037765 -0.363171 0.062107 0.003728 0.001359 0.000491 0.010832 0.014461 0.135770 -0.200462 -0.084313 -0.008758 0.004870 0.004195 0.004236 -0.003309 -0.000094 -0.003047 0.009219 0.002361 0.003963 0.003490 -0.002268 0.001490 -0.000519 -0.000451 -0.008864 -0.001362 -0.001819 -0.002635 0.005833 -0.042139 0.005857 -0.071641 -0.254532 -0.072477 -0.003286 -0.001826 -0.003171 -0.007787 -0.007958 0.153221 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 0.223594 0.104166 -0.002509 0.000776 -0.000471 -0.000235 -0.002544 -0.002719 -0.004050 0.000300 0.000645 0.000034 -0.000051 0.006397 0.000498 0.001940 -0.000180 0.009658 0.000420 -0.000909 0.000128 0.011252 0.001687 0.003940 -0.039429 0.167178 0.031285 0.004626 -0.000145 -0.004938 -0.008445 0.002689 -0.100580 0.087246 0.027711 0.006593 -0.002365 -0.000993 -0.000135 0.000355 0.001907 -0.000414 0.005679 0.002277 -0.000331 0.000584 -0.005551 -0.001256 -0.001871 -0.002151 -0.000513 0.000623 0.000257 -0.000808 0.001678 0.009823 0.002212 0.016035 0.124773 0.011342 0.000313 0.000326 0.000952 0.000851 0.000127 -0.084018 0.036175 0.018636 -0.008702 -0.001010 0.002385 -0.002391 -0.002747 -0.003005 0.000633 0.000113 0.000680 0.003041 -0.003179 -0.003506 -0.000699 -0.001171 -0.000225 -0.000791 0.001673 -0.000835 -0.001314 0.002205 -0.000941 0.001218 -0.007650 0.025850 0.001575 0.000526 -0.000085 -0.000783 -0.001546 -0.000086 -0.016705 -0.2487 0.2285 0.9412 -0.3251 0.8957 -0.3033 0.9124 0.3815 0.1485 -0.2147 -0.2138 0.4285 -8.282 -8.245 16.526 -2.955 -2.942 5.897 -2.763 -2.75 5.513 1 N 14 0.2364 -0.6721 0.7017 -0.3957 0.593 0.7013 0.8874 0.4435 0.1257 -0.0928 -0.0842 0.177 -12.456 -11.297 23.754 -4.445 -4.031 8.476 -4.155 -3.768 7.923 2 C 13 -0.296 0.3435 0.8913 0.8285 0.5567 0.0606 -0.4754 0.7563 -0.4494 -0.0143 0.0014 0.0129 -7.63 0.766 6.864 -2.723 0.273 2.449 -2.545 0.256 2.289 3 H 1 -0.4895 0.8714 -0.0336 0.8168 0.4716 0.3323 -0.3054 -0.1352 0.9426 -0.0034 -0.0024 0.0058 -0.457 -0.319 0.776 -0.163 -0.114 0.277 -0.152 -0.106 0.259 4 C 13 0.0916 0.953 -0.2887 0.9829 -0.04 0.1799 -0.1599 0.3002 0.9404 -0.0034 -0.0018 0.0051 -1.795 -0.94 2.735 -0.641 -0.335 0.976 -0.599 -0.313 0.912 5 H 1 0.1106 0.9509 0.289 0.9938 -0.1087 -0.0228 -0.0098 -0.2897 0.9571 -0.0037 -0.0013 0.005 -1.965 -0.682 2.647 -0.701 -0.243 0.944 -0.656 -0.227 0.883 6 H 1 0.1715 0.3434 0.9234 0.9281 0.2582 -0.2684 -0.3306 0.903 -0.2744 -0.0043 -0.0019 0.0062 -0.572 -0.254 0.826 -0.204 -0.091 0.295 -0.191 -0.085 0.276 7 C 13 0.4104 0.7567 0.5088 0.7546 0.0315 -0.6555 -0.512 0.653 -0.5581 -0.003 -0.0021 0.0052 -1.614 -1.144 2.759 -0.576 -0.408 0.984 -0.538 -0.382 0.92 8 H 1 -0.0691 -0.1672 0.9835 0.7681 0.6202 0.1594 -0.6366 0.7665 0.0855 -0.0031 -0.0026 0.0057 -1.668 -1.377 3.045 -0.595 -0.491 1.086 -0.556 -0.459 1.016 9 H 1 -0.3817 0.9143 0.1353 0.8512 0.4048 -0.3342 0.3603 0.0123 0.9327 -0.006 -0.0054 0.0114 -0.809 -0.722 1.532 -0.289 -0.258 0.547 -0.27 -0.241 0.511 10 C 13 -0.1241 0.9898 -0.0705 0.8122 0.0605 -0.5802 0.57 0.1292 0.8114 -0.0032 -9.0E-4 0.0041 -1.693 -0.478 2.171 -0.604 -0.171 0.775 -0.565 -0.159 0.724 11 H 1 -0.0575 0.9303 -0.3624 0.9973 0.0703 0.0223 -0.0462 0.3601 0.9318 -0.0039 -0.0013 0.0052 -2.079 -0.671 2.75 -0.742 -0.239 0.981 -0.694 -0.224 0.917 12 H 1 -0.1092 0.8994 0.4234 0.9905 0.1343 -0.0298 0.0836 -0.4161 0.9055 -0.0034 -0.0016 0.005 -1.821 -0.849 2.671 -0.65 -0.303 0.953 -0.608 -0.283 0.891 13 H 1 -0.6101 0.7687 -0.1919 0.2408 0.4107 0.8794 0.7548 0.4903 -0.4357 -0.0059 -0.0054 0.0113 -0.788 -0.728 1.516 -0.281 -0.26 0.541 -0.263 -0.243 0.506 14 C 13 -0.2824 0.9535 0.1054 0.8425 0.194 0.5025 -0.4587 -0.2308 0.8581 -0.0015 -9.0E-4 0.0023 -0.781 -0.473 1.254 -0.279 -0.169 0.447 -0.26 -0.158 0.418 15 H 1 0.7168 -0.2773 0.6398 -0.2343 0.7684 0.5956 0.6567 0.5768 -0.4858 -0.0021 -0.0013 0.0034 -1.124 -0.69 1.814 -0.401 -0.246 0.647 -0.375 -0.23 0.605 16 H 1 0.208 0.9028 0.3764 0.417 -0.4299 0.8008 0.8848 -0.0096 -0.4659 -0.0022 -0.0015 0.0036 -1.163 -0.774 1.937 -0.415 -0.276 0.691 -0.388 -0.258 0.646 17 H 1 0.0046 0.0478 0.9988 0.7848 -0.6192 0.026 0.6197 0.7838 -0.0403 -0.0089 -0.0055 0.0144 -1.195 -0.737 1.932 -0.426 -0.263 0.689 -0.399 -0.246 0.644 18 C 13 -0.2632 -0.3401 0.9028 0.9465 -0.2722 0.1734 0.1868 0.9001 0.3935 -0.0022 -6.0E-4 0.0028 -1.16 -0.312 1.472 -0.414 -0.111 0.525 -0.387 -0.104 0.491 19 H 1 -0.0668 0.1737 0.9825 0.9611 0.2758 0.0166 -0.2681 0.9454 -0.1853 -0.002 -8.0E-4 0.0028 -1.058 -0.441 1.5 -0.378 -0.158 0.535 -0.353 -0.147 0.5 20 H 1 0.2092 0.2282 0.9509 0.966 -0.1991 -0.1647 0.1517 0.953 -0.2621 -0.0031 5.0E-4 0.0026 -1.669 0.276 1.392 -0.595 0.099 0.497 -0.557 0.092 0.464 21 H 1 -0.2358 0.9704 -0.0526 -0.1439 0.0187 0.9894 0.9611 0.2409 0.1353 -0.0273 0.0056 0.0217 -3.665 0.756 2.909 -1.308 0.27 1.038 -1.222 0.252 0.97 22 C 13 -0.1423 0.0193 0.9896 -0.1566 0.9868 -0.0418 0.9774 0.1609 0.1374 -0.0436 0.017 0.0266 -5.847 2.275 3.572 -2.086 0.812 1.275 -1.95 0.759 1.191 23 C 13 -0.0793 0.9964 -0.0312 -0.1448 0.0194 0.9893 0.9863 0.083 0.1427 -0.0274 0.0056 0.0219 -3.678 0.746 2.933 -1.313 0.266 1.046 -1.227 0.249 0.978 24 C 13 -0.1404 0.0182 0.9899 0.7086 0.7001 0.0876 -0.6915 0.7138 -0.1112 -0.0741 -0.0031 0.0772 -9.938 -0.416 10.353 -3.546 -0.148 3.694 -3.315 -0.139 3.454 25 C 13 -0.1583 0.9865 -0.0421 -0.1424 0.0194 0.9896 0.9771 0.1626 0.1374 -0.3911 -0.272 0.6631 -52.481 -36.498 88.979 -18.727 -13.023 31.75 -17.506 -12.174 29.68 26 C 13 -0.1407 0.0209 0.9898 0.8918 -0.4315 0.1359 0.43 0.9019 0.0421 -0.0741 -0.003 0.0771 -9.938 -0.408 10.346 -3.546 -0.146 3.692 -3.315 -0.136 3.451 27 C 13 0.8167 -0.5419 0.1983 -0.1992 0.0577 0.9783 0.5416 0.8384 0.0608 -0.0034 -0.0033 0.0068 -1.833 -1.771 3.604 -0.654 -0.632 1.286 -0.612 -0.591 1.202 28 H 1 -0.1367 0.02 0.9904 0.9758 0.1747 0.1312 -0.1704 0.9844 -0.0434 -0.0019 5.0E-4 0.0014 -0.999 0.259 0.741 -0.357 0.092 0.264 -0.333 0.086 0.247 29 H 1 0.6137 0.7835 0.0972 -0.1566 1.0E-4 0.9877 0.7739 -0.6213 0.1228 -0.0035 -0.0033 0.0068 -1.853 -1.772 3.626 -0.661 -0.632 1.294 -0.618 -0.591 1.209 30 H 1 -0.1404 0.0184 0.9899 0.8936 0.4329 0.1187 -0.4263 0.9013 -0.0772 -0.0079 -0.007 0.015 -4.234 -3.748 7.982 -1.511 -1.337 2.848 -1.412 -1.25 2.662 31 H 1 -0.1188 0.018 0.9928 0.985 -0.1239 0.1201 0.1252 0.9921 -0.003 -0.008 -0.0068 0.0148 -4.255 -3.642 7.897 -1.518 -1.299 2.818 -1.419 -1.215 2.634 32 H 1 3.63688141e+00 -3.30761066e-01 -7.79025637e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 7 6 1 6 1 1 6 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 6 6 6 6 6 1 1 1 1 1 35 -0.000000619 0.000000067 0.000000298 0.000000613 -0.000000053 -0.000001048 0.000000136 0.000000327 -0.000002114 0.000000166 -0.000002741 -0.000000434 0.000000162 -0.000001852 0.000000830 0.000000342 -0.000002034 -0.000001089 0.000000309 -0.000000072 0.000000956 -0.000000420 0.000001098 0.000001559 -0.000000372 -0.000000483 0.000001923 0.000000199 0.000002885 -0.000000862 -0.000000325 0.000002310 -0.000001178 0.000000053 0.000002603 -0.000001704 -0.000000028 0.000003334 0.000000698 0.000000082 -0.000001511 -0.000001610 0.000000331 -0.000003722 -0.000000683 0.000000361 -0.000002216 -0.000002014 0.000000137 -0.000002288 -0.000000152 -0.000000422 -0.000000035 0.000003363 -0.000000391 -0.000001007 0.000002362 -0.000000491 0.000000874 0.000003255 0.000000004 0.000000085 0.000001266 -0.000000444 -0.000000266 0.000000852 -0.000001229 -0.000002955 -0.000000305 0.000001449 0.000004321 -0.000001442 -0.000000801 0.000000468 -0.000001913 0.000000679 0.000000119 -0.000000230 -0.000000884 0.000001151 0.000000927 -0.000000154 0.000000656 0.000002259 -0.000000209 0.000000105 0.000000001 0.000000406 0.000000009 -0.000002462 0.000000496 0.000000554 -0.000002801 0.000000587 -0.000000343 0.000001875 0.000000277 0.000000613 -0.000000386 0.000004321 0.000001429 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) open 1 1 1 -3096.76433645998 -3096.76446478453 -0.000128324548 -3096.76450119257 -0.000036408037 -3096.76451598959 -0.000014797020 -3096.76453174501 -0.000015755422 -3096.76453569856 -0.000003953552 -3096.76453626961 -0.000000571054 -3096.76453635546 -0.000000085851 -3096.76453639057 -0.000000035107 -3096.76453640273 -0.000000012160 -3096.76453640587 -0.000000003141 -3096.76453640709 -0.000000001221 -3096.76453640765 -0.000000000557 -3096.76453640774 -0.000000000091 -3096.76453640776 -0.000000000014 -3096.76453641 15 0.7883 3.087589003378e+03 -9.741090060521e+03 2.368304790520e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7883 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.76450433550 -3096.76461887787 -0.000114542376 -3096.76464903341 -0.000030155533 -3096.76466076124 -0.000011727838 -3096.76467222436 -0.000011463112 -3096.76467504464 -0.000002820283 -3096.76467544059 -0.000000395950 -3096.76467550119 -0.000000060605 -3096.76467552606 -0.000000024866 -3096.76467553457 -0.000000008514 -3096.76467553681 -0.000000002238 -3096.76467553760 -0.000000000784 -3096.76467553811 -0.000000000517 -3096.76467553826 -0.000000000142 -3096.76467553825 0.000000000006 -3096.76467553827 -0.000000000023 -3096.76467554 16 0.7867 3.087603127791e+03 -9.738281197416e+03 2.366949898936e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7867 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.76467555392 -3096.76467599189 -0.000000437970 -3096.76467604156 -0.000000049669 -3096.76467606145 -0.000000019887 -3096.76467607339 -0.000000011946 -3096.76467607875 -0.000000005356 -3096.76467608082 -0.000000002075 -3096.76467608102 -0.000000000199 -3096.76467608105 -0.000000000027 -3096.76467608107 -0.000000000018 -3096.76467608 10 0.7868 3.087600524414e+03 -9.738146374892e+03 2.366881863560e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7868 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.76472766162 -3096.76482951692 -0.000101855299 -3096.76485480130 -0.000025284388 -3096.76486425588 -0.000009454576 -3096.76487292030 -0.000008664423 -3096.76487504474 -0.000002124435 -3096.76487539199 -0.000000347255 -3096.76487543831 -0.000000046320 -3096.76487545927 -0.000000020957 -3096.76487546641 -0.000000007142 -3096.76487546812 -0.000000001710 -3096.76487546872 -0.000000000598 -3096.76487546902 -0.000000000295 -3096.76487546911 -0.000000000097 -3096.76487546911 0.000000000000 -3096.76487547 15 0.7849 3.087612666292e+03 -9.735242352597e+03 2.365474969153e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7849 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.76499852396 -3096.76508385078 -0.000085326819 -3096.76510331473 -0.000019463956 -3096.76511020035 -0.000006885622 -3096.76511593810 -0.000005737745 -3096.76511744890 -0.000001510802 -3096.76511776802 -0.000000319115 -3096.76511780235 -0.000000034333 -3096.76511781743 -0.000000015084 -3096.76511782236 -0.000000004931 -3096.76511782347 -0.000000001110 -3096.76511782398 -0.000000000505 -3096.76511782424 -0.000000000265 -3096.76511782429 -0.000000000051 -3096.76511782433 -0.000000000038 -3096.76511782 15 0.7830 3.087619503998e+03 -9.731983574442e+03 2.363887023950e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7830 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.76527725961 -3096.76535969688 -0.000082437267 -3096.76537727066 -0.000017573780 -3096.76538318004 -0.000005909383 -3096.76538797228 -0.000004792242 -3096.76538926985 -0.000001297563 -3096.76538957148 -0.000000301629 -3096.76538960350 -0.000000032021 -3096.76538961681 -0.000000013310 -3096.76538962106 -0.000000004256 -3096.76538962199 -0.000000000930 -3096.76538962247 -0.000000000472 -3096.76538962263 -0.000000000166 -3096.76538962269 -0.000000000053 -3096.76538962272 -0.000000000040 -3096.76538962271 0.000000000018 -3096.76538962 16 0.7811 3.087626821775e+03 -9.728725050749e+03 2.362296496035e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7811 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.76558535457 -3096.76565731161 -0.000071957034 -3096.76567144772 -0.000014136111 -3096.76567590595 -0.000004458233 -3096.76567932196 -0.000003416008 -3096.76568030608 -0.000000984121 -3096.76568057913 -0.000000273053 -3096.76568060558 -0.000000026451 -3096.76568061582 -0.000000010233 -3096.76568061907 -0.000000003254 -3096.76568061979 -0.000000000717 -3096.76568062014 -0.000000000356 -3096.76568062027 -0.000000000126 -3096.76568062031 -0.000000000045 -3096.76568062033 -0.000000000017 -3096.76568062 15 0.7793 3.087630634258e+03 -9.725241254481e+03 2.360590756377e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7793 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.76588981159 -3096.76596027320 -0.000070461616 -3096.76597341709 -0.000013143886 -3096.76597740839 -0.000003991299 -3096.76598040533 -0.000002996942 -3096.76598128193 -0.000000876597 -3096.76598153036 -0.000000248429 -3096.76598155614 -0.000000025786 -3096.76598156516 -0.000000009015 -3096.76598156770 -0.000000002541 -3096.76598156835 -0.000000000655 -3096.76598156864 -0.000000000293 -3096.76598156876 -0.000000000113 -3096.76598156878 -0.000000000022 -3096.76598156880 -0.000000000016 -3096.76598157 15 0.7776 3.087635168803e+03 -9.721751679448e+03 2.358880382534e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7776 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.76620404670 -3096.76626866809 -0.000064621394 -3096.76627964723 -0.000010979134 -3096.76628273792 -0.000003090693 -3096.76628494142 -0.000002203494 -3096.76628562818 -0.000000686763 -3096.76628584154 -0.000000213358 -3096.76628586355 -0.000000022013 -3096.76628587048 -0.000000006934 -3096.76628587228 -0.000000001800 -3096.76628587280 -0.000000000520 -3096.76628587302 -0.000000000216 -3096.76628587312 -0.000000000100 -3096.76628587314 -0.000000000016 -3096.76628587313 0.000000000009 -3096.76628587 15 0.7760 3.087636603041e+03 -9.718061567813e+03 2.357068285185e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7760 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.76650564413 -3096.76657093349 -0.000065289352 -3096.76658144814 -0.000010514654 -3096.76658430182 -0.000002853678 -3096.76658628556 -0.000001983739 -3096.76658690633 -0.000000620768 -3096.76658710114 -0.000000194812 -3096.76658712442 -0.000000023287 -3096.76658713078 -0.000000006352 -3096.76658713241 -0.000000001632 -3096.76658713291 -0.000000000497 -3096.76658713314 -0.000000000230 -3096.76658713318 -0.000000000041 -3096.76658713320 -0.000000000026 -3096.76658713321 -0.000000000010 -3096.76658713 15 0.7745 3.087639305674e+03 -9.714376302062e+03 2.355257217449e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7745 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.76681066025 -3096.76687018379 -0.000059523535 -3096.76687891730 -0.000008733511 -3096.76688108840 -0.000002171102 -3096.76688251231 -0.000001423913 -3096.76688297980 -0.000000467483 -3096.76688313668 -0.000000156886 -3096.76688315634 -0.000000019659 -3096.76688316124 -0.000000004897 -3096.76688316238 -0.000000001138 -3096.76688316283 -0.000000000458 -3096.76688316296 -0.000000000125 -3096.76688316301 -0.000000000052 -3096.76688316303 -0.000000000019 -3096.76688316302 0.000000000009 -3096.76688316 15 0.7733 3.087638561297e+03 -9.710495952092e+03 2.353347376332e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7733 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.76709922261 -3096.76716093014 -0.000061707527 -3096.76716989764 -0.000008967501 -3096.76717216069 -0.000002263052 -3096.76717363157 -0.000001470877 -3096.76717408930 -0.000000457734 -3096.76717425173 -0.000000162426 -3096.76717427418 -0.000000022454 -3096.76717427980 -0.000000005617 -3096.76717428189 -0.000000002086 -3096.76717428231 -0.000000000427 -3096.76717428249 -0.000000000180 -3096.76717428254 -0.000000000045 -3096.76717428255 -0.000000000015 -3096.76717428255 0.000000000000 -3096.76717428 15 0.7721 3.087641217545e+03 -9.706720678090e+03 2.351488654647e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7721 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.76739956416 -3096.76745200379 -0.000052439631 -3096.76745904001 -0.000007036221 -3096.76746065827 -0.000001618257 -3096.76746165796 -0.000000999687 -3096.76746197686 -0.000000318899 -3096.76746209321 -0.000000116354 -3096.76746210955 -0.000000016341 -3096.76746211342 -0.000000003870 -3096.76746211443 -0.000000001003 -3096.76746211478 -0.000000000355 -3096.76746211489 -0.000000000110 -3096.76746211491 -0.000000000019 -3096.76746211492 -0.000000000015 -3096.76746211 14 0.7711 3.087639122549e+03 -9.702752804648e+03 2.349532336829e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7711 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.76768014651 -3096.76773559409 -0.000055447586 -3096.76774328667 -0.000007692580 -3096.76774522138 -0.000001934706 -3096.76774640407 -0.000001182692 -3096.76774674901 -0.000000344938 -3096.76774688233 -0.000000133320 -3096.76774690265 -0.000000020318 -3096.76774690832 -0.000000005675 -3096.76774691036 -0.000000002038 -3096.76774691074 -0.000000000376 -3096.76774691090 -0.000000000166 -3096.76774691093 -0.000000000030 -3096.76774691095 -0.000000000013 -3096.76774691 14 0.7701 3.087642620746e+03 -9.699007711735e+03 2.347685412527e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7701 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.76797426570 -3096.76801830676 -0.000044041054 -3096.76802374740 -0.000005440642 -3096.76802491045 -0.000001163052 -3096.76802558621 -0.000000675763 -3096.76802579148 -0.000000205266 -3096.76802586902 -0.000000077538 -3096.76802588059 -0.000000011570 -3096.76802588371 -0.000000003119 -3096.76802588426 -0.000000000551 -3096.76802588448 -0.000000000223 -3096.76802588456 -0.000000000084 -3096.76802588457 -0.000000000011 -3096.76802588 13 0.7693 3.087638038867e+03 -9.694971405550e+03 2.345692178941e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7693 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.76823341752 -3096.76828496720 -0.000051549681 -3096.76829179756 -0.000006830353 -3096.76829353754 -0.000001739980 -3096.76829451309 -0.000000975557 -3096.76829478450 -0.000000271407 -3096.76829489822 -0.000000113718 -3096.76829491763 -0.000000019406 -3096.76829492335 -0.000000005723 -3096.76829492523 -0.000000001885 -3096.76829492554 -0.000000000304 -3096.76829492570 -0.000000000165 -3096.76829492573 -0.000000000024 -3096.76829493 13 0.7684 3.087642580499e+03 -9.691267531630e+03 2.343862809564e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7684 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.76829458448 -3096.76829585036 -0.000001265884 -3096.76829594917 -0.000000098807 -3096.76829598746 -0.000000038292 -3096.76829599605 -0.000000008586 -3096.76829599946 -0.000000003407 -3096.76829600122 -0.000000001764 -3096.76829600163 -0.000000000415 -3096.76829600174 -0.000000000106 -3096.76829600178 -0.000000000040 -3096.76829600 10 0.7686 3.087638494077e+03 -9.691142410200e+03 2.343800555397e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7686 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.76850606237 -3096.76854821769 -0.000042155318 -3096.76855338376 -0.000005166068 -3096.76855450431 -0.000001120550 -3096.76855512244 -0.000000618130 -3096.76855529552 -0.000000173076 -3096.76855536215 -0.000000066639 -3096.76855537389 -0.000000011732 -3096.76855537693 -0.000000003047 -3096.76855537807 -0.000000001139 -3096.76855537829 -0.000000000221 -3096.76855537841 -0.000000000120 -3096.76855537843 -0.000000000016 -3096.76855538 13 0.7679 3.087636447817e+03 -9.687195197571e+03 2.341849507696e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7679 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.76855511916 -3096.76855572081 -0.000000601648 -3096.76855576661 -0.000000045807 -3096.76855578500 -0.000000018386 -3096.76855578877 -0.000000003773 -3096.76855579030 -0.000000001528 -3096.76855579106 -0.000000000759 -3096.76855579125 -0.000000000193 -3096.76855579127 -0.000000000016 -3096.76855579130 -0.000000000034 -3096.76855579 10 0.7678 3.087639507369e+03 -9.687284370440e+03 2.341893583939e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7678 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.76875901422 -3096.76880013369 -0.000041119471 -3096.76880499073 -0.000004857045 -3096.76880600622 -0.000001015487 -3096.76880654309 -0.000000536871 -3096.76880668915 -0.000000146055 -3096.76880674537 -0.000000056225 -3096.76880675585 -0.000000010474 -3096.76880675852 -0.000000002675 -3096.76880675957 -0.000000001048 -3096.76880675976 -0.000000000196 -3096.76880675984 -0.000000000078 -3096.76880675987 -0.000000000025 -3096.76880676 13 0.7673 3.087637229338e+03 -9.683313200729e+03 2.339929804208e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7673 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.76900184963 -3096.76904147604 -0.000039626408 -3096.76904618080 -0.000004704761 -3096.76904722439 -0.000001043594 -3096.76904775506 -0.000000530668 -3096.76904789052 -0.000000135464 -3096.76904794611 -0.000000055582 -3096.76904795691 -0.000000010803 -3096.76904796013 -0.000000003218 -3096.76904796126 -0.000000001134 -3096.76904796145 -0.000000000191 -3096.76904796155 -0.000000000094 -3096.76904796157 -0.000000000026 -3096.76904796 13 0.7667 3.087637128587e+03 -9.679430271578e+03 2.338008397233e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7667 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.76923727465 -3096.76927241297 -0.000035138323 -3096.76927635761 -0.000003944632 -3096.76927714049 -0.000000782886 -3096.76927753001 -0.000000389522 -3096.76927762880 -0.000000098791 -3096.76927766671 -0.000000037906 -3096.76927767440 -0.000000007689 -3096.76927767653 -0.000000002126 -3096.76927767732 -0.000000000790 -3096.76927767749 -0.000000000171 -3096.76927767755 -0.000000000067 -3096.76927767755 0.000000000009 -3096.76927768 13 0.7663 3.087633745269e+03 -9.675442585334e+03 2.336034234403e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7663 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.76945267234 -3096.76948812059 -0.000035448248 -3096.76949227753 -0.000004156935 -3096.76949323578 -0.000000958258 -3096.76949368660 -0.000000450817 -3096.76949379431 -0.000000107710 -3096.76949384111 -0.000000046804 -3096.76949385099 -0.000000009880 -3096.76949385413 -0.000000003140 -3096.76949385519 -0.000000001052 -3096.76949385536 -0.000000000172 -3096.76949385543 -0.000000000071 -3096.76949385544 -0.000000000010 -3096.76949386 13 0.7658 3.087634690115e+03 -9.671608290716e+03 2.334134730695e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7658 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.76966084999 -3096.76969132933 -0.000030479337 -3096.76969449872 -0.000003169386 -3096.76969505886 -0.000000560145 -3096.76969532145 -0.000000262584 -3096.76969538541 -0.000000063967 -3096.76969540868 -0.000000023269 -3096.76969541368 -0.000000005000 -3096.76969541514 -0.000000001460 -3096.76969541544 -0.000000000299 -3096.76969541557 -0.000000000125 -3096.76969541558 -0.000000000015 -3096.76969541559 -0.000000000013 -3096.76969542 13 0.7655 3.087628882677e+03 -9.667550786068e+03 2.332124420568e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7655 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.76969501856 -3096.76969603194 -0.000001013379 -3096.76969610272 -0.000000070781 -3096.76969613198 -0.000000029264 -3096.76969613619 -0.000000004211 -3096.76969613772 -0.000000001531 -3096.76969613831 -0.000000000588 -3096.76969613847 -0.000000000160 -3096.76969613853 -0.000000000062 -3096.76969613855 -0.000000000019 -3096.76969614 10 0.7655 3.087632419665e+03 -9.667652756334e+03 2.332174364757e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7655 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.76984948360 -3096.76987898033 -0.000029496732 -3096.76988230266 -0.000003322330 -3096.76988300626 -0.000000703598 -3096.76988332849 -0.000000322225 -3096.76988339921 -0.000000070723 -3096.76988342880 -0.000000029593 -3096.76988343551 -0.000000006706 -3096.76988343780 -0.000000002291 -3096.76988343857 -0.000000000772 -3096.76988343871 -0.000000000134 -3096.76988343877 -0.000000000061 -3096.76988343877 -0.000000000001 -3096.76988344 13 0.7652 3.087631290163e+03 -9.663764691605e+03 2.330246707820e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7652 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.77002848226 -3096.77005329116 -0.000024808906 -3096.77005590043 -0.000002609266 -3096.77005639001 -0.000000489586 -3096.77005661483 -0.000000224814 -3096.77005666335 -0.000000048517 -3096.77005668123 -0.000000017889 -3096.77005668524 -0.000000004001 -3096.77005668660 -0.000000001362 -3096.77005668711 -0.000000000507 -3096.77005668719 -0.000000000089 -3096.77005668723 -0.000000000031 -3096.77005668724 -0.000000000012 -3096.77005669 13 0.7649 3.087626891148e+03 -9.659785951369e+03 2.328273238569e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7649 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.77018528767 -3096.77021147385 -0.000026186186 -3096.77021447147 -0.000002997613 -3096.77021523852 -0.000000767057 -3096.77021555248 -0.000000313952 -3096.77021561991 -0.000000067434 -3096.77021564787 -0.000000027964 -3096.77021565405 -0.000000006175 -3096.77021565638 -0.000000002327 -3096.77021565715 -0.000000000773 -3096.77021565727 -0.000000000120 -3096.77021565734 -0.000000000069 -3096.77021565735 -0.000000000006 -3096.77021566 13 0.7646 3.087629094743e+03 -9.656078939239e+03 2.326432613888e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7646 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.77021496953 -3096.77021620069 -0.000001231153 -3096.77021628657 -0.000000085882 -3096.77021632263 -0.000000036059 -3096.77021632752 -0.000000004893 -3096.77021632935 -0.000000001828 -3096.77021632999 -0.000000000642 -3096.77021633018 -0.000000000190 -3096.77021633020 -0.000000000025 -3096.77021633026 -0.000000000052 -3096.77021633 10 0.7647 3.087625165400e+03 -9.655964839528e+03 2.326376554852e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7647 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.77033881740 -3096.77036064887 -0.000021831465 -3096.77036299386 -0.000002344988 -3096.77036350368 -0.000000509826 -3096.77036372422 -0.000000220541 -3096.77036376694 -0.000000042713 -3096.77036378434 -0.000000017402 -3096.77036378824 -0.000000003899 -3096.77036378975 -0.000000001512 -3096.77036379028 -0.000000000533 -3096.77036379038 -0.000000000094 -3096.77036379042 -0.000000000045 -3096.77036379041 0.000000000016 -3096.77036379 13 0.7644 3.087623601518e+03 -9.652156727552e+03 2.324485528933e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7644 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.77036350315 -3096.77036395901 -0.000000455858 -3096.77036398927 -0.000000030263 -3096.77036400127 -0.000000011993 -3096.77036400280 -0.000000001536 -3096.77036400332 -0.000000000518 -3096.77036400349 -0.000000000165 -3096.77036400352 -0.000000000038 -3096.77036400356 -0.000000000033 -3096.77036400354 0.000000000013 -3096.77036400 10 0.7644 3.087625753842e+03 -9.652226960981e+03 2.324519827736e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7644 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.77047559615 -3096.77049740901 -0.000021812869 -3096.77049956573 -0.000002156713 -3096.77049998538 -0.000000419654 -3096.77050016302 -0.000000177642 -3096.77050019650 -0.000000033481 -3096.77050020907 -0.000000012565 -3096.77050021187 -0.000000002802 -3096.77050021304 -0.000000001166 -3096.77050021345 -0.000000000416 -3096.77050021353 -0.000000000079 -3096.77050021355 -0.000000000019 -3096.77050021356 -0.000000000015 -3096.77050021 13 0.7642 3.087622892674e+03 -9.648401580663e+03 2.322620003586e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7642 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.77060092024 -3096.77062247786 -0.000021557621 -3096.77062467338 -0.000002195522 -3096.77062521026 -0.000000536879 -3096.77062541031 -0.000000200051 -3096.77062544917 -0.000000038856 -3096.77062546536 -0.000000016189 -3096.77062546870 -0.000000003349 -3096.77062547006 -0.000000001355 -3096.77062547057 -0.000000000508 -3096.77062547064 -0.000000000071 -3096.77062547068 -0.000000000039 -3096.77062547067 0.000000000003 -3096.77062547 13 0.7641 3.087623659702e+03 -9.644775062090e+03 2.320816955934e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7641 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.77071630389 -3096.77073837531 -0.000022071420 -3096.77074023243 -0.000001857120 -3096.77074054980 -0.000000317368 -3096.77074067472 -0.000000124921 -3096.77074069775 -0.000000023036 -3096.77074070536 -0.000000007609 -3096.77074070685 -0.000000001490 -3096.77074070749 -0.000000000634 -3096.77074070770 -0.000000000216 -3096.77074070777 -0.000000000065 -3096.77074070778 -0.000000000016 -3096.77074070781 -0.000000000026 -3096.77074071 13 0.7639 3.087618345489e+03 -9.640966891174e+03 2.318924981621e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7639 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.77073981011 -3096.77074132680 -0.000001516685 -3096.77074142222 -0.000000095420 -3096.77074146366 -0.000000041437 -3096.77074146768 -0.000000004020 -3096.77074146900 -0.000000001320 -3096.77074146931 -0.000000000310 -3096.77074146939 -0.000000000086 -3096.77074146941 -0.000000000022 -3096.77074146944 -0.000000000021 -3096.77074147 10 0.7639 3.087622225785e+03 -9.641102006829e+03 2.318990657660e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7639 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.77074099075 -3096.77074155258 -0.000000561825 -3096.77074158761 -0.000000035036 -3096.77074160341 -0.000000015801 -3096.77074160482 -0.000000001404 -3096.77074160529 -0.000000000473 -3096.77074160538 -0.000000000092 -3096.77074160543 -0.000000000050 -3096.77074160544 -0.000000000008 -3096.77074160543 0.000000000012 -3096.77074161 10 0.7639 3.087619969805e+03 -9.641024791130e+03 2.318953140068e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7639 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.77082069925 -3096.77084391303 -0.000023213779 -3096.77084616773 -0.000002254695 -3096.77084681563 -0.000000647899 -3096.77084701605 -0.000000200421 -3096.77084705857 -0.000000042522 -3096.77084707525 -0.000000016682 -3096.77084707853 -0.000000003283 -3096.77084707984 -0.000000001308 -3096.77084708035 -0.000000000507 -3096.77084708046 -0.000000000108 -3096.77084708049 -0.000000000027 -3096.77084708049 -0.000000000002 -3096.77084708 13 0.7637 3.087623351778e+03 -9.637652641253e+03 2.317274127164e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7637 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.77084467421 -3096.77084795956 -0.000003285350 -3096.77084817024 -0.000000210678 -3096.77084826514 -0.000000094898 -3096.77084827396 -0.000000008824 -3096.77084827700 -0.000000003032 -3096.77084827779 -0.000000000791 -3096.77084827799 -0.000000000205 -3096.77084827805 -0.000000000061 -3096.77084827808 -0.000000000022 -3096.77084827809 -0.000000000019 -3096.77084828 11 0.7638 3.087617703947e+03 -9.637456083369e+03 2.317178246557e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7638 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.77084710459 -3096.77084860926 -0.000001504672 -3096.77084870268 -0.000000093414 -3096.77084874319 -0.000000040516 -3096.77084874698 -0.000000003781 -3096.77084874819 -0.000000001211 -3096.77084874848 -0.000000000293 -3096.77084874858 -0.000000000096 -3096.77084874859 -0.000000000019 -3096.77084874860 -0.000000000005 -3096.77084875 10 0.7638 3.087621347253e+03 -9.637587395862e+03 2.317242067356e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7638 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.77084826417 -3096.77084891492 -0.000000650746 -3096.77084895537 -0.000000040450 -3096.77084897331 -0.000000017945 -3096.77084897491 -0.000000001601 -3096.77084897545 -0.000000000533 -3096.77084897558 -0.000000000135 -3096.77084897560 -0.000000000020 -3096.77084897565 -0.000000000046 -3096.77084897564 0.000000000010 -3096.77084898 10 0.7638 3.087618925716e+03 -9.637499583426e+03 2.317199367595e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7638 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.77092407763 -3096.77094467948 -0.000020601849 -3096.77094648452 -0.000001805039 -3096.77094686230 -0.000000377774 -3096.77094699895 -0.000000136652 -3096.77094702315 -0.000000024208 -3096.77094703124 -0.000000008084 -3096.77094703278 -0.000000001544 -3096.77094703347 -0.000000000690 -3096.77094703376 -0.000000000290 -3096.77094703382 -0.000000000059 -3096.77094703384 -0.000000000015 -3096.77094703 12 0.7637 3.087616500163e+03 -9.633935465859e+03 2.315426618683e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7637 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.77094590516 -3096.77094747486 -0.000001569707 -3096.77094757039 -0.000000095530 -3096.77094761239 -0.000000041999 -3096.77094761607 -0.000000003675 -3096.77094761722 -0.000000001157 -3096.77094761747 -0.000000000249 -3096.77094761754 -0.000000000068 -3096.77094761755 -0.000000000012 -3096.77094761757 -0.000000000014 -3096.77094762 10 0.7636 3.087620193339e+03 -9.634072695903e+03 2.315493258974e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7636 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.77094705154 -3096.77094772806 -0.000000676522 -3096.77094776926 -0.000000041201 -3096.77094778738 -0.000000018113 -3096.77094778894 -0.000000001560 -3096.77094778942 -0.000000000486 -3096.77094778955 -0.000000000126 -3096.77094778959 -0.000000000041 -3096.77094778958 0.000000000015 -3096.77094778958 -0.000000000005 -3096.77094779 10 0.7636 3.087617836566e+03 -9.633987098705e+03 2.315451718263e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7636 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.77101445278 -3096.77103583755 -0.000021384767 -3096.77103778271 -0.000001945165 -3096.77103829381 -0.000000511092 -3096.77103845090 -0.000000157099 -3096.77103848039 -0.000000029485 -3096.77103849260 -0.000000012213 -3096.77103849497 -0.000000002365 -3096.77103849589 -0.000000000923 -3096.77103849625 -0.000000000363 -3096.77103849633 -0.000000000079 -3096.77103849634 -0.000000000006 -3096.77103850 12 0.7635 3.087619331184e+03 -9.630640250039e+03 2.313784938063e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7635 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.77103786020 -3096.77103867690 -0.000000816694 -3096.77103872776 -0.000000050866 -3096.77103875090 -0.000000023135 -3096.77103875280 -0.000000001902 -3096.77103875346 -0.000000000656 -3096.77103875360 -0.000000000143 -3096.77103875363 -0.000000000032 -3096.77103875366 -0.000000000032 -3096.77103875366 0.000000000003 -3096.77103875 10 0.7635 3.087616932136e+03 -9.630555654912e+03 2.313743783811e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7635 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.77109789710 -3096.77112028080 -0.000022383708 -3096.77112216403 -0.000001883224 -3096.77112257009 -0.000000406063 -3096.77112270224 -0.000000132144 -3096.77112272484 -0.000000022607 -3096.77112273337 -0.000000008524 -3096.77112273504 -0.000000001678 -3096.77112273571 -0.000000000668 -3096.77112273598 -0.000000000269 -3096.77112273602 -0.000000000041 -3096.77112273605 -0.000000000026 -3096.77112274 12 0.7634 3.087616009716e+03 -9.627165880651e+03 2.312056335555e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7634 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.77117293795 -3096.77119643472 -0.000023496770 -3096.77119841864 -0.000001983916 -3096.77119888435 -0.000000465704 -3096.77119902413 -0.000000139783 -3096.77119904859 -0.000000024462 -3096.77119905891 -0.000000010319 -3096.77119906084 -0.000000001933 -3096.77119906160 -0.000000000756 -3096.77119906187 -0.000000000273 -3096.77119906193 -0.000000000055 -3096.77119906194 -0.000000000012 -3096.77119906 12 0.7633 3.087616973583e+03 -9.623907693500e+03 2.310432983048e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7633 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.77123439311 -3096.77126263239 -0.000028239282 -3096.77126473748 -0.000002105085 -3096.77126505629 -0.000000318809 -3096.77126516218 -0.000000105891 -3096.77126518068 -0.000000018508 -3096.77126518651 -0.000000005825 -3096.77126518783 -0.000000001321 -3096.77126518823 -0.000000000401 -3096.77126518834 -0.000000000108 -3096.77126518837 -0.000000000034 -3096.77126519 11 0.7632 3.087612919160e+03 -9.620411905291e+03 2.308693547689e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7632 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.77126407063 -3096.77126553628 -0.000001465649 -3096.77126562446 -0.000000088176 -3096.77126566199 -0.000000037525 -3096.77126566501 -0.000000003030 -3096.77126566598 -0.000000000962 -3096.77126566617 -0.000000000192 -3096.77126566622 -0.000000000054 -3096.77126566623 -0.000000000010 -3096.77126566623 0.000000000005 -3096.77126567 10 0.7632 3.087616784809e+03 -9.620551694085e+03 2.308761347465e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7632 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.77126497510 -3096.77126570791 -0.000000732809 -3096.77126575156 -0.000000043653 -3096.77126577023 -0.000000018674 -3096.77126577177 -0.000000001540 -3096.77126577222 -0.000000000450 -3096.77126577233 -0.000000000107 -3096.77126577237 -0.000000000045 -3096.77126577236 0.000000000016 -3096.77126577 9 0.7632 3.087614267888e+03 -9.620441231074e+03 2.308707638735e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7632 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.77126545179 -3096.77126586327 -0.000000411475 -3096.77126588777 -0.000000024503 -3096.77126589842 -0.000000010650 -3096.77126589929 -0.000000000870 -3096.77126589955 -0.000000000259 -3096.77126589962 -0.000000000065 -3096.77126589963 -0.000000000013 -3096.77126589963 -0.000000000004 -3096.77126590 9 0.7632 3.087616208044e+03 -9.620524060870e+03 2.308747884555e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7632 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.77128940144 -3096.77131946694 -0.000030065501 -3096.77132177265 -0.000002305709 -3096.77132217178 -0.000000399130 -3096.77132229207 -0.000000120291 -3096.77132231215 -0.000000020086 -3096.77132232134 -0.000000009182 -3096.77132232323 -0.000000001891 -3096.77132232388 -0.000000000649 -3096.77132232408 -0.000000000205 -3096.77132232413 -0.000000000050 -3096.77132232414 -0.000000000010 -3096.77132232 12 0.7631 3.087615726329e+03 -9.617223327635e+03 2.307103633283e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7631 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.77132159717 -3096.77132247284 -0.000000875670 -3096.77132252486 -0.000000052018 -3096.77132254817 -0.000000023314 -3096.77132254993 -0.000000001757 -3096.77132255048 -0.000000000551 -3096.77132255057 -0.000000000093 -3096.77132255061 -0.000000000033 -3096.77132255062 -0.000000000010 -3096.77132255063 -0.000000000010 -3096.77132255 10 0.7631 3.087613493043e+03 -9.617105202481e+03 2.307045869007e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7631 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.77132205281 -3096.77132260302 -0.000000550205 -3096.77132263520 -0.000000032188 -3096.77132264843 -0.000000013230 -3096.77132264947 -0.000000001030 -3096.77132264978 -0.000000000317 -3096.77132264982 -0.000000000035 -3096.77132264984 -0.000000000019 -3096.77132264985 -0.000000000010 -3096.77132265 9 0.7631 3.087615357379e+03 -9.617191112433e+03 2.307087635154e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7631 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.77132239073 -3096.77132267923 -0.000000288496 -3096.77132269638 -0.000000017146 -3096.77132270381 -0.000000007431 -3096.77132270439 -0.000000000584 -3096.77132270457 -0.000000000179 -3096.77132270460 -0.000000000031 -3096.77132270461 -0.000000000006 -3096.77132270 8 0.7631 3.087613889831e+03 -9.617120060839e+03 2.307053031771e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7631 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.77133210151 -3096.77136699033 -0.000034888815 -3096.77136956001 -0.000002569684 -3096.77136995481 -0.000000394801 -3096.77137007236 -0.000000117544 -3096.77137009151 -0.000000019153 -3096.77137010074 -0.000000009233 -3096.77137010260 -0.000000001853 -3096.77137010322 -0.000000000625 -3096.77137010339 -0.000000000171 -3096.77137010344 -0.000000000051 -3096.77137010346 -0.000000000016 -3096.77137010 12 0.7630 3.087613655216e+03 -9.613881496697e+03 2.305439159906e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7630 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.000 0.000 0.000 0.000 0.000 0.000 203.074 -3.941 178.366 7.184 3.644 129.926 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 N C H C H H C H H C H H H C H H H C H H H C C C C C C H H H H H Br 14 13 1 13 1 1 13 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 13 13 13 13 13 1 1 1 1 1 79 0.00551 0.00050 0.00026 -0.00040 0.00008 0.00005 -0.00049 0.00007 0.00012 0.00064 0.00046 0.00004 0.00018 0.00055 0.00003 -0.00001 0.00001 0.00078 -0.00002 -0.00000 -0.00001 0.05478 -0.01200 0.05473 0.00238 0.59035 0.00259 0.00206 0.00100 0.00206 0.00966 0.00966 0.20192 1.78165 0.55955 1.14412 -0.44785 0.35593 0.20200 -0.55626 0.31599 0.53060 0.72047 2.04704 0.15655 0.80394 0.62261 0.12247 -0.04592 0.04722 0.87469 -0.07503 -0.01468 -0.06343 61.58524 -13.49046 61.52485 2.67799 663.67032 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