Gaussian 16 23-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 37 37 (5D, 7F) def2SVP 180.16049999999996 0 1 AuxInfo=1/0/N:1;2;3;4;5;8;11;18;19;20;21;22;25;28;31;6;7;9;10;12;13;14;15;16;17;23;24;26;27;29;30;32;33;34;35;36;37/rA:37nC0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1148,-.0437,-.1237;-1.6681,-1.3947,-.5752;-1.7676,.1369,1.2516;-1.6589,.9877,-.9282;-3.1692,-1.1732,-.1445;-1.5689,-1.5604,-1.6574;-1.2188,-2.2553,-.0524;-3.1745,.172,.6489;-1.4824,1.0701,1.7605;-1.5977,-.7108,1.9326;-2.9922,1.3809,-.3104;-1.5451,.9651,-2.0176;-3.8413,-1.1363,-1.016;-3.5204,-1.9903,.5041;-4.0224,.2603,1.3463;-3.0069,2.3309,.2567;-3.7742,1.4574,-1.0834;1.0407,-.0133,-.0155;1.2023,-.8414,1.2841;1.3,-.7015,-1.3765;1.1725,1.5236,.0613;2.7473,-.8845,1.254;.7017,-1.8213,1.2431;.8004,-.2996,2.1529;2.8374,-.5306,-1.3546;.9729,-1.752,-1.3639;.7835,-.2003,-2.21;2.7117,1.5535,.2442;.5889,1.9618,.8861;.8154,1.9853,-.8724;2.7948,.0502,.0519;3.2479,-.4976,2.155;3.1639,-1.8796,1.0353;3.4174,-1.4619,-1.4457;3.2193,.1826,-2.1009;3.0349,1.877,1.2453;3.2643,2.1443,-.5021; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9594549.1.houk_pod_smp.q/Gau-25236.inp" -scrdir="/work/9594549.1.houk_pod_smp.q/" nproc=12 mem=24GB #p uwb97xd guess=(mix,always) def2svp irc=(LQA,calcfc,maxpoints=25) 1/10=4,18=10,26=3,38=1,42=25,44=3,45=2,172=1/1,23 2/12=2,17=6,18=5,29=1,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/10=4,18=10,26=3,42=25,44=3,45=2/23(2) 2/29=1/2 99/5=20/99 2/29=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 7/10=1,25=1/1,2,3,16 1/18=10,26=3,42=25,44=3,45=2/23(-8) 2/29=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/5=20,9=1/99 L-TS-ABO-fo_tight_redo_irc 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 12 12 12 12 12 1 1 12 1 1 12 1 1 1 1 1 1 12 12 12 12 12 1 1 12 1 1 12 1 1 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 0 1 1 0 1 1 1 1 1 1 0 0 0 0 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Maximum points per path 25 Step size 0.100 bohr Integration scheme LQA Initial Hessian CalcFC Hessian evaluation All updating Hessian updating method Bofill 0.10000e-02 0.10000e-05 F 37 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. -10.29482 -10.29393 -10.29388 -10.29363 -10.29341 -10.29274 -10.29039 -10.29011 -10.28108 -10.27042 -0.99199 -0.97033 -0.84935 -0.84745 -0.82304 -0.80777 -0.78116 -0.77134 -0.69447 -0.69240 -0.67987 -0.67293 -0.62816 -0.58981 -0.57331 -0.57256 -0.56807 -0.55726 -0.53712 -0.52860 -0.50675 -0.50491 -0.50410 -0.49336 -0.47772 -0.46440 -0.46344 -0.44176 -0.43791 -0.42311 -0.41749 -0.41516 -0.40870 -0.40700 -0.40112 -0.39541 -0.37886 -0.36974 -0.36915 -0.30520 -0.22080 0.03437 0.12497 0.13599 0.14276 0.14598 0.15998 0.16602 0.16787 0.18074 0.18556 0.19265 0.19835 0.20176 0.20645 0.21281 0.21522 0.22162 0.23487 0.24551 0.25198 0.26098 0.26515 0.26811 0.27852 0.28315 0.28763 0.29367 0.30130 0.31161 0.31715 0.31984 0.33008 0.33502 0.33807 0.35393 0.37917 0.39672 0.40358 0.43467 0.43961 0.45011 0.46815 0.47091 0.47528 0.49674 0.52475 0.53665 0.54203 0.55179 0.55793 0.58745 0.59489 0.61572 0.62299 0.63319 0.63953 0.64894 0.66060 0.66308 0.66444 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2.11251 2.12640 2.14047 2.14306 2.14824 2.15826 2.16747 2.17104 2.18786 2.19535 2.20642 2.21171 2.22941 2.23273 2.26208 2.26693 2.29329 2.31211 2.32578 2.34143 2.35275 2.37110 2.38756 2.39407 2.41477 2.41754 2.42808 2.43729 2.44362 2.46874 2.48001 2.49236 2.50127 2.51844 2.53755 2.55790 2.58743 2.63484 2.64769 2.66308 2.67040 2.68571 2.69493 2.71648 2.71947 2.73237 2.76692 2.77250 2.79291 2.81343 2.82087 2.82765 2.86683 2.88464 2.93090 2.94026 2.94338 2.94939 2.96092 2.96758 2.97270 2.98224 3.01279 3.01446 3.01732 3.01963 3.04291 3.04778 3.06887 3.07251 3.09019 3.12687 3.15728 3.16350 3.16628 3.19600 3.21946 3.23099 3.23447 -10.30420 -10.30184 -10.29698 -10.29576 -10.29537 -10.29534 -10.29470 -10.29438 -10.29322 -10.29297 -10.28968 -10.28962 -10.28708 -10.28123 -10.27854 -0.98654 -0.96976 -0.84797 -0.84609 -0.82541 -0.80670 -0.78343 -0.77012 -0.69449 -0.69179 -0.67694 -0.67508 -0.62875 -0.59497 -0.57217 -0.57157 -0.56105 -0.55839 -0.53271 -0.53206 -0.50527 -0.50303 -0.50113 -0.49303 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2.76288 2.77351 2.79473 2.81257 2.82213 2.82739 2.86721 2.88380 2.93110 2.94134 2.94495 2.94989 2.96157 2.96851 2.97379 2.98457 3.01275 3.01581 3.01819 3.02080 3.04497 3.04705 3.06985 3.07357 3.08937 3.12621 3.15807 3.16422 3.16693 3.19614 3.21408 3.23179 3.23529 0.4937 -0.5210 0.1573 0.7348 -94.0848 -94.0918 -92.2871 0.2980 0.0669 0.3418 -0.5969 -0.6039 1.2008 0.2980 0.0669 0.3418 -5.5763 -6.0368 -1.1337 4.0576 -0.0156 -1.5055 0.6832 2.7405 2.2921 -0.0086 -3127.2275 -752.3840 -626.1330 -5.2707 2.7119 -4.2065 2.3772 8.8632 0.5061 -634.5927 -607.2323 -228.6174 -2.3498 -9.0116 7.9818 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:1;2;3;4;5;8;11;18;19;20;21;22;25;28;31;6;7;9;10;12;13;14;15;16;17;23;24;26;27;29;30;32;33;34;35;36;37/rA:37nC0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4722,-.0423,-.2503;-1.9127,-1.4371,-.6176;-1.9503,.1447,1.1868;-2.0099,.9411,-1.0091;-3.405,-1.2042,-.0979;-1.8859,-1.6455,-1.6957;-1.4012,-2.2487,-.0777;-3.3966,.1656,.6898;-1.6156,1.0833,1.6505;-1.702,-.6992,1.8475;-3.2607,1.4071,-.2594;-2.0167,.8792,-2.1013;-4.1102,-1.1873,-.9436;-3.7191,-2.0106,.5827;-4.207,.2299,1.435;-3.2062,2.3424,.3252;-4.087,1.522,-.978;1.4293,.0095,.006;1.3666,-.8637,1.279;1.4815,-.6559,-1.3861;1.3862,1.5473,.122;2.9313,-.8877,1.318;.8823,-1.8439,1.1469;.8955,-.3666,2.1407;3.045,-.5915,-1.34;1.0639,-1.6741,-1.4139;1.0059,-.0732,-2.1891;2.947,1.5653,.2418;.8404,1.9295,.9981;.9793,2.0472,-.7693;2.9602,.0288,.0733;3.3843,-.4566,2.2238;3.3783,-1.8805,1.156;3.5575,-1.5644,-1.3901;3.4986,.0691,-2.0946;3.329,1.9145,1.2134;3.4724,2.1231,-.5483; 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4.916626 4.385953 5.434001 4.059778 5.218115 5.193882 6.286760 6.114775 6.077518 2.232475 2.828426 1.100809 3.583322 3.401306 2.572818 3.791116 2.258865 0.000000 3.146591 3.584426 4.492583 3.393560 5.010855 3.328379 3.871064 5.265684 4.790860 4.900850 4.911101 3.170324 5.382091 5.810525 6.356145 5.468017 5.472583 2.237103 3.575324 1.100296 2.848116 4.082935 3.778833 4.341105 2.268841 1.779650 0.000000 4.728169 5.776614 5.186023 5.150279 6.937830 6.117189 5.792680 6.511608 4.799344 5.414686 6.229885 5.531649 7.667172 7.572315 7.374734 6.202682 7.139132 2.186228 3.077867 3.119524 1.565539 2.678691 4.087108 3.398016 2.676427 4.096431 3.515922 0.000000 3.285437 4.639355 3.318002 3.623512 5.389289 5.241161 4.861997 4.599803 2.678286 3.754317 4.321179 4.344192 6.163792 6.040331 5.343729 4.122886 5.324472 2.239959 2.856221 3.574875 1.100678 3.522933 3.776542 2.565277 4.084414 4.342015 3.767787 2.267712 0.000000 3.262683 4.530684 4.003583 3.196261 5.499516 4.764844 4.959845 4.981770 3.676676 4.645388 4.318197 3.480525 6.032833 6.353640 5.921091 4.336311 5.097699 2.226258 3.580463 2.817773 1.099971 4.096526 4.338475 3.781797 3.399404 3.777664 2.551984 2.264247 1.776790 0.000000 4.444736 5.135256 5.036511 5.167748 6.485779 5.423743 4.922541 6.388072 4.953515 5.041183 6.380398 5.497379 7.245874 7.002256 7.298174 6.590977 7.279943 1.532515 2.188566 2.187454 2.187662 1.546026 2.996217 2.948488 1.545704 2.950814 2.991284 1.545727 2.993580 2.950955 0.000000 5.466103 6.090392 5.467647 6.442279 7.214155 6.674675 5.604421 6.980011 5.262956 5.105950 7.334531 7.047109 8.169047 7.454306 7.662977 7.407701 8.365804 2.992984 2.264795 4.085541 3.525045 1.100715 3.056862 2.491830 3.582460 4.483245 5.027675 2.864838 3.696927 4.583924 2.245084 0.000000 5.374406 5.597926 5.700592 6.456185 6.931326 5.991615 4.949886 7.092473 5.828198 5.261471 7.542422 6.879850 7.808081 7.121739 7.878371 7.866356 8.477140 2.948432 2.257372 3.399931 4.097312 1.100758 2.496312 3.070164 2.828884 3.464614 4.481558 3.590951 4.580623 4.988949 2.234413 1.779840 0.000000 5.377219 5.525967 6.316490 6.117122 7.090623 5.452599 5.174945 7.461850 6.558754 6.236447 7.523077 6.127734 7.689952 7.552543 8.455129 7.997147 8.254373 2.992646 3.523546 2.266090 4.084638 2.860783 3.697532 4.581261 1.100779 2.496198 3.061503 3.582003 5.029299 4.480715 2.244246 3.783921 2.571953 0.000000 5.303070 5.807917 6.361111 5.681719 7.298479 5.664924 5.783429 7.436793 6.419434 6.570845 7.130624 5.574446 7.797205 7.974213 8.477032 7.481848 7.803761 2.949292 4.098381 2.257486 3.400111 3.589316 4.583880 4.990357 1.100704 3.070806 2.498501 2.828722 4.482398 3.466453 2.234092 4.351821 3.792355 1.779902 0.000000 5.387307 6.485472 5.568191 5.864418 7.536133 6.952134 6.432277 6.969000 5.032997 5.704789 6.771322 6.374621 8.343598 8.092008 7.725216 6.609215 7.743001 2.948899 3.402039 4.096063 2.258486 2.832221 4.485141 3.462023 3.588919 4.991125 4.574354 1.100843 2.498016 3.077391 2.234239 2.577986 3.795750 4.351238 3.791720 0.000000 5.406151 6.455908 6.027480 5.627154 7.653265 6.650567 6.563982 7.248986 5.639433 6.362319 6.777178 5.838568 8.283128 8.371629 8.154191 6.739074 7.595421 2.991495 4.085882 3.519722 2.265637 3.583403 5.031831 4.479934 2.859773 4.579146 3.687720 1.100701 3.058819 2.504053 2.243828 3.787770 4.352274 3.783310 2.571108 1.779795 0.000000 1.2976439 0.3531055 0.3430750 Grimme-D2 -0.0369476365 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= 334 334 334 334 334 MxSgAt= 37 MxSgA2= 37. 0 forward 180.16049999999996 0 1 AuxInfo=1/0/N:1;2;3;4;5;8;11;18;19;20;21;22;25;28;31;6;7;9;10;12;13;14;15;16;17;23;24;26;27;29;30;32;33;34;35;36;37/rA:37nC0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1148,-.0437,-.1237;-1.6681,-1.3947,-.5752;-1.7676,.1369,1.2516;-1.6589,.9877,-.9282;-3.1692,-1.1732,-.1445;-1.5689,-1.5604,-1.6574;-1.2188,-2.2553,-.0524;-3.1745,.172,.6489;-1.4824,1.0701,1.7605;-1.5977,-.7108,1.9326;-2.9922,1.3809,-.3104;-1.5451,.9651,-2.0176;-3.8413,-1.1363,-1.016;-3.5204,-1.9903,.5041;-4.0224,.2603,1.3463;-3.0069,2.3309,.2567;-3.7742,1.4574,-1.0834;1.0407,-.0133,-.0155;1.2023,-.8414,1.2841;1.3,-.7015,-1.3765;1.1725,1.5236,.0613;2.7473,-.8845,1.254;.7017,-1.8213,1.2431;.8004,-.2996,2.1529;2.8374,-.5306,-1.3546;.9729,-1.752,-1.3639;.7835,-.2003,-2.21;2.7117,1.5535,.2442;.5889,1.9618,.8861;.8154,1.9853,-.8724;2.7948,.0502,.0519;3.2479,-.4976,2.155;3.1639,-1.8796,1.0353;3.4174,-1.4619,-1.4457;3.2193,.1826,-2.1009;3.0349,1.877,1.2453;3.2643,2.1443,-.5021; 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:1;2;3;4;5;8;11;18;19;20;21;22;25;28;31;6;7;9;10;12;13;14;15;16;17;23;24;26;27;29;30;32;33;34;35;36;37/rA:37nC0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1148,-.0437,-.1237;-1.6681,-1.3947,-.5751;-1.7677,.1369,1.2516;-1.6589,.9877,-.9282;-3.1692,-1.1732,-.1445;-1.5689,-1.5604,-1.6574;-1.2188,-2.2553,-.0523;-3.1745,.172,.6489;-1.4824,1.0701,1.7605;-1.5977,-.7108,1.9326;-2.9922,1.3809,-.3104;-1.5451,.9651,-2.0176;-3.8413,-1.1363,-1.016;-3.5204,-1.9903,.5041;-4.0224,.2603,1.3463;-3.0069,2.3309,.2567;-3.7741,1.4574,-1.0834;1.0407,-.0133,-.0155;1.2023,-.8414,1.2841;1.3,-.7015,-1.3765;1.1725,1.5236,.0613;2.7473,-.8845,1.254;.7017,-1.8213,1.2431;.8004,-.2996,2.1529;2.8374,-.5306,-1.3546;.9729,-1.752,-1.3639;.7835,-.2003,-2.21;2.7117,1.5535,.2442;.589,1.9618,.8861;.8154,1.9853,-.8725;2.7948,.0502,.0519;3.2479,-.4976,2.155;3.1639,-1.8796,1.0352;3.4174,-1.4619,-1.4457;3.2193,.1826,-2.1009;3.0349,1.877,1.2453;3.2643,2.1443,-.5021; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0369285860 1 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:1;2;3;4;5;8;11;18;19;20;21;22;25;28;31;6;7;9;10;12;13;14;15;16;17;23;24;26;27;29;30;32;33;34;35;36;37/rA:37nC0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1036,-.0536,-.118;-1.6782,-1.3994,-.5732;-1.7742,.13,1.2522;-1.6677,.9854,-.9288;-3.1774,-1.1796,-.1438;-1.5763,-1.5658,-1.6555;-1.2287,-2.2607,-.0513;-3.1813,.165,.6493;-1.491,1.0636,1.7624;-1.6063,-.717,1.9351;-3.0011,1.3715,-.3116;-1.5481,.968,-2.0177;-3.8508,-1.1424,-1.0143;-3.5292,-1.9965,.5046;-4.0281,.2553,1.3473;-3.0092,2.3215,.2561;-3.7874,1.4507,-1.0799;.9941,-.0211,-.0164;1.1954,-.8462,1.2824;1.293,-.7068,-1.373;1.1655,1.5143,.0621;2.7393,-.8892,1.2525;.697,-1.8273,1.2425;.7945,-.3052,2.1523;2.8293,-.536,-1.3509;.967,-1.7577,-1.3617;.7792,-.206,-2.2085;2.7037,1.5441,.2449;.5846,1.9544,.8879;.8101,1.9788,-.871;2.8088,.0444,.0536;3.2374,-.5028,2.155;3.1544,-1.8852,1.0349;3.4071,-1.4685,-1.4434;3.2098,.1765,-2.0985;3.0253,1.8692,1.2459;3.254,2.1365,-.502; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0369126995 2 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:1;2;3;4;5;8;11;18;19;20;21;22;25;28;31;6;7;9;10;12;13;14;15;16;17;23;24;26;27;29;30;32;33;34;35;36;37/rA:37nC0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.086,-.0566,-.1137;-1.6802,-1.3979,-.5724;-1.7732,.1296,1.252;-1.6688,.9889,-.9303;-3.1778,-1.1794,-.1439;-1.576,-1.5649,-1.6547;-1.2302,-2.2595,-.051;-3.1806,.1647,.6489;-1.4917,1.0637,1.7632;-1.607,-.7167,1.9362;-3.002,1.3691,-.3134;-1.5435,.9768,-2.0185;-3.8522,-1.1421,-1.0136;-3.53,-1.9963,.5043;-4.0264,.2566,1.3472;-3.0043,2.3192,.2547;-3.7918,1.4506,-1.0778;.9557,-.0223,-.0182;1.1956,-.8445,1.2798;1.2931,-.7056,-1.3703;1.1658,1.5115,.0619;2.739,-.8872,1.2497;.6998,-1.8268,1.2407;.7961,-.3042,2.1508;2.8289,-.5347,-1.348;.9687,-1.757,-1.3605;.7822,-.2051,-2.2076;2.7034,1.5409,.2446;.5879,1.9533,.8886;.8129,1.979,-.8704;2.8327,.0451,.0545;3.234,-.5014,2.1542;3.1521,-1.8843,1.0337;3.4038,-1.4688,-1.442;3.2075,.1769,-2.0973;3.0231,1.8679,1.2456;3.2507,2.1351,-.503; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0368983240 3 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:1;2;3;4;5;8;11;18;19;20;21;22;25;28;31;6;7;9;10;12;13;14;15;16;17;23;24;26;27;29;30;32;33;34;35;36;37/rA:37nC0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0694,-.0589,-.1098;-1.6818,-1.3965,-.5717;-1.7722,.1294,1.2519;-1.6698,.9918,-.9316;-3.178,-1.1792,-.1441;-1.5757,-1.564,-1.6539;-1.2315,-2.2582,-.0508;-3.1798,.1644,.6485;-1.4923,1.0636,1.7639;-1.6077,-.7163,1.9372;-3.0028,1.3668,-.3151;-1.5386,.9859,-2.0191;-3.8533,-1.1417,-1.0131;-3.5304,-1.996,.504;-4.0245,.2579,1.3474;-2.9996,2.3169,.2533;-3.7956,1.4505,-1.076;.918,-.0236,-.0199;1.1952,-.8425,1.277;1.2926,-.7043,-1.3675;1.1656,1.5084,.0617;2.7387,-.8849,1.2466;.7026,-1.8266,1.2394;.7976,-.3036,2.1497;2.8284,-.5332,-1.3445;.9703,-1.7564,-1.3598;.7852,-.2045,-2.2072;2.7029,1.5372,.2442;.5911,1.9528,.8893;.8159,1.9798,-.8697;2.8583,.0458,.0554;3.2299,-.5001,2.1536;3.1494,-1.8836,1.0328;3.3998,-1.4692,-1.441;3.2047,.1772,-2.0963;3.0205,1.8669,1.2452;3.2467,2.1339,-.5041; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0368848630 4 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:1;2;3;4;5;8;11;18;19;20;21;22;25;28;31;6;7;9;10;12;13;14;15;16;17;23;24;26;27;29;30;32;33;34;35;36;37/rA:37nC0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0536,-.0608,-.1062;-1.6831,-1.3952,-.571;-1.771,.1291,1.2519;-1.6705,.9942,-.9327;-3.1781,-1.1788,-.1442;-1.5753,-1.5631,-1.653;-1.2329,-2.2571,-.0506;-3.1789,.164,.6481;-1.4928,1.0634,1.7647;-1.6083,-.7159,1.9383;-3.0034,1.3644,-.3167;-1.5333,.9954,-2.0194;-3.8541,-1.1414,-1.0126;-3.5303,-1.9958,.5036;-4.0222,.2591,1.3478;-2.995,2.3146,.2518;-3.7989,1.4502,-1.0745;.8808,-.0248,-.0216;1.1944,-.8404,1.2737;1.2916,-.7028,-1.3643;1.1648,1.505,.0615;2.7382,-.8824,1.243;.7055,-1.8267,1.2388;.7991,-.3034,2.149;2.8276,-.5315,-1.3407;.9721,-1.756,-1.3597;.7883,-.2044,-2.2076;2.7022,1.533,.2439;.5944,1.9532,.8899;.8189,1.9811,-.8688;2.8849,.0464,.0563;3.2251,-.4992,2.1532;3.1462,-1.8829,1.0321;3.395,-1.4698,-1.4404;3.2016,.1771,-2.0954;3.0174,1.866,1.2446;3.2419,2.133,-.505; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0368734523 5 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:1;2;3;4;5;8;11;18;19;20;21;22;25;28;31;6;7;9;10;12;13;14;15;16;17;23;24;26;27;29;30;32;33;34;35;36;37/rA:37nC0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0383,-.0621,-.1029;-1.6839,-1.3938,-.5703;-1.7694,.1288,1.252;-1.6706,.9963,-.9336;-3.1781,-1.1783,-.1444;-1.5748,-1.562,-1.652;-1.2345,-2.2565,-.0506;-3.1776,.1637,.6475;-1.4933,1.0632,1.7657;-1.6088,-.7155,1.9396;-3.0039,1.3619,-.3183;-1.5276,1.0054,-2.0195;-3.8546,-1.1409,-1.0122;-3.5298,-1.9955,.5032;-4.0195,.2603,1.3485;-2.9908,2.3121,.2502;-3.8018,1.4496,-1.0732;.8442,-.0261,-.0233;1.193,-.8381,1.2701;1.2901,-.7011,-1.3608;1.1636,1.5011,.0613;2.7374,-.8796,1.2391;.7088,-1.827,1.239;.8007,-.3036,2.1485;2.8265,-.5297,-1.3364;.9741,-1.7556,-1.36;.7918,-.2048,-2.2084;2.7012,1.5284,.2435;.598,1.9543,.8904;.822,1.9829,-.8678;2.912,.0471,.0573;3.2195,-.4985,2.1529;3.1426,-1.8821,1.0316;3.3895,-1.4704,-1.4402;3.198,.1769,-2.0945;3.014,1.8652,1.2439;3.2363,2.1323,-.5058; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0368656555 6 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:1;2;3;4;5;8;11;18;19;20;21;22;25;28;31;6;7;9;10;12;13;14;15;16;17;23;24;26;27;29;30;32;33;34;35;36;37/rA:37nC0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0237,-.063,-.0998;-1.6843,-1.3924,-.5695;-1.7675,.1286,1.2522;-1.6702,.998,-.9343;-3.1778,-1.1776,-.1445;-1.5742,-1.5607,-1.6511;-1.2363,-2.2563,-.0507;-3.1759,.1632,.6469;-1.4937,1.0631,1.7671;-1.6092,-.7151,1.9411;-3.0042,1.3592,-.32;-1.5214,1.0159,-2.0193;-3.8548,-1.1403,-1.012;-3.529,-1.9953,.5028;-4.0163,.2614,1.3493;-2.9869,2.3095,.2485;-3.8044,1.4485,-1.0722;.8081,-.0273,-.0248;1.1912,-.8355,1.266;1.2879,-.6992,-1.3569;1.1619,1.4967,.0611;2.7364,-.8765,1.2348;.7127,-1.8275,1.2398;.8026,-.3041,2.1481;2.8252,-.5277,-1.3318;.9763,-1.7552,-1.3607;.7957,-.2056,-2.2098;2.6999,1.5233,.243;.602,1.956,.8908;.8252,1.9848,-.8665;2.9395,.0477,.0582;3.213,-.498,2.1526;3.1384,-1.8812,1.0312;3.3831,-1.471,-1.4402;3.1938,.1765,-2.0937;3.01,1.8643,1.243;3.2297,2.1319,-.5065; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0368634037 7 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:1;2;3;4;5;8;11;18;19;20;21;22;25;28;31;6;7;9;10;12;13;14;15;16;17;23;24;26;27;29;30;32;33;34;35;36;37/rA:37nC0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0097,-.0635,-.0969;-1.6843,-1.3908,-.5687;-1.7651,.1284,1.2524;-1.6692,.9995,-.9349;-3.1774,-1.1768,-.1445;-1.5734,-1.5591,-1.6502;-1.2383,-2.2566,-.0509;-3.1739,.1628,.6462;-1.494,1.0629,1.7687;-1.6094,-.7147,1.9428;-3.0042,1.3562,-.3218;-1.5144,1.027,-2.0188;-3.8547,-1.1395,-1.0117;-3.5278,-1.9951,.5023;-4.0126,.2624,1.3503;-2.9835,2.3067,.2466;-3.8066,1.4468,-1.0716;.7727,-.0285,-.0263;1.1887,-.8326,1.2613;1.2851,-.6971,-1.3524;1.1596,1.4917,.0608;2.7352,-.8732,1.2301;.717,-1.8281,1.2411;.8046,-.3048,2.1477;2.8236,-.5255,-1.3268;.9786,-1.7547,-1.3615;.8,-.2068,-2.2115;2.6984,1.5177,.2425;.6064,1.9582,.8912;.8284,1.9868,-.8651;2.9673,.0484,.0592;3.2056,-.4978,2.1525;3.1337,-1.8803,1.031;3.3757,-1.4718,-1.4406;3.1891,.176,-2.0927;3.0054,1.8635,1.2419;3.2222,2.1316,-.5071; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0368691111 8 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:1;2;3;4;5;8;11;18;19;20;21;22;25;28;31;6;7;9;10;12;13;14;15;16;17;23;24;26;27;29;30;32;33;34;35;36;37/rA:37nC0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9966,-.0635,-.0942;-1.6837,-1.3892,-.5678;-1.7622,.1283,1.2528;-1.6675,1.0007,-.9352;-3.1766,-1.1759,-.1446;-1.5723,-1.5572,-1.6492;-1.2403,-2.2571,-.0513;-3.1714,.1622,.6456;-1.4941,1.0628,1.7707;-1.6092,-.7143,1.9444;-3.0039,1.353,-.3237;-1.5063,1.0389,-2.0179;-3.8542,-1.1384,-1.0115;-3.5263,-1.9948,.5018;-4.0084,.2634,1.3515;-2.9805,2.3037,.2444;-3.8083,1.4442,-1.0713;.7384,-.0298,-.0278;1.1855,-.8294,1.256;1.2814,-.6947,-1.3475;1.1565,1.486,.0605;2.7337,-.8696,1.2249;.7217,-1.8289,1.2428;.8066,-.3056,2.1471;2.8217,-.5232,-1.3213;.981,-1.7542,-1.3623;.8047,-.2081,-2.2135;2.6967,1.5116,.242;.611,1.9606,.8916;.8315,1.9885,-.8636;2.9954,.049,.0602;3.1971,-.4978,2.1525;3.1283,-1.8792,1.0307;3.3672,-1.4726,-1.4413;3.1836,.1753,-2.0918;3.0001,1.8625,1.2408;3.2135,2.1315,-.5076; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0368862436 9 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:1;2;3;4;5;8;11;18;19;20;21;22;25;28;31;6;7;9;10;12;13;14;15;16;17;23;24;26;27;29;30;32;33;34;35;36;37/rA:37nC0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.985,-.0632,-.0916;-1.6826,-1.3873,-.5668;-1.7588,.1283,1.2532;-1.665,1.0018,-.9353;-3.1753,-1.1748,-.1446;-1.5707,-1.5547,-1.6482;-1.2421,-2.2577,-.0519;-3.1682,.1616,.645;-1.4937,1.0627,1.7729;-1.6083,-.714,1.946;-3.0032,1.3494,-.3258;-1.4964,1.052,-2.0164;-3.8531,-1.137,-1.0114;-3.5244,-1.9945,.5011;-4.0034,.2644,1.3527;-2.9782,2.3005,.2415;-3.8093,1.4404,-1.0717;.7056,-.0309,-.0292;1.1813,-.8257,1.2499;1.2766,-.692,-1.3418;1.1524,1.4794,.0602;2.732,-.8656,1.2193;.7266,-1.8296,1.2445;.8083,-.3063,2.1461;2.8194,-.5207,-1.3152;.9831,-1.7533,-1.3627;.8094,-.2096,-2.2154;2.6947,1.5048,.2414;.6157,1.963,.8919;.8343,1.9897,-.8621;3.0239,.0497,.0612;3.1872,-.498,2.1526;3.122,-1.8781,1.0305;3.3573,-1.4735,-1.4424;3.1772,.1745,-2.0908;2.9939,1.8614,1.2395;3.2034,2.1317,-.508; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0369194163 10 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:1;2;3;4;5;8;11;18;19;20;21;22;25;28;31;6;7;9;10;12;13;14;15;16;17;23;24;26;27;29;30;32;33;34;35;36;37/rA:37nC0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9756,-.0626,-.0892;-1.6809,-1.3853,-.5657;-1.7546,.1283,1.2539;-1.6615,1.0029,-.9352;-3.1734,-1.1735,-.1446;-1.5684,-1.5516,-1.6472;-1.2434,-2.2582,-.0525;-3.1641,.1609,.6445;-1.4927,1.0626,1.7754;-1.6064,-.7137,1.9475;-3.0019,1.3452,-.3284;-1.4839,1.0669,-2.0141;-3.8514,-1.135,-1.0112;-3.5219,-1.9941,.5003;-3.9975,.2653,1.3539;-2.9765,2.2972,.2377;-3.8095,1.4348,-1.0728;.6752,-.0319,-.0304;1.176,-.8216,1.2428;1.2706,-.6888,-1.3352;1.1473,1.4717,.0599;2.7299,-.8613,1.2131;.7313,-1.83,1.2457;.8094,-.3064,2.1442;2.8167,-.5179,-1.3086;.9845,-1.752,-1.3622;.8137,-.2109,-2.2169;2.6923,1.4972,.2407;.6202,1.9647,.8923;.8363,1.9898,-.8605;3.053,.0504,.0622;3.1757,-.4985,2.1528;3.1145,-1.8769,1.0302;3.3458,-1.4745,-1.4439;3.1695,.1737,-2.0897;2.9864,1.86,1.2381;3.1916,2.1322,-.5083; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0369752627 11 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:1;2;3;4;5;8;11;18;19;20;21;22;25;28;31;6;7;9;10;12;13;14;15;16;17;23;24;26;27;29;30;32;33;34;35;36;37/rA:37nC0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9697,-.0617,-.087;-1.6783,-1.3831,-.5645;-1.7496,.1286,1.2548;-1.6569,1.0042,-.9347;-3.1705,-1.1722,-.1445;-1.5649,-1.5475,-1.6461;-1.2433,-2.2582,-.053;-3.1589,.16,.6443;-1.4904,1.0628,1.7778;-1.6028,-.7134,1.9486;-2.9998,1.3403,-.3315;-1.4673,1.0845,-2.0106;-3.8486,-1.1323,-1.0109;-3.5187,-1.9938,.4992;-3.9908,.2663,1.3551;-2.9759,2.2937,.2322;-3.8086,1.4264,-1.0751;.6484,-.0329,-.0314;1.1695,-.8168,1.2344;1.2632,-.685,-1.3276;1.1409,1.4627,.0597;2.7271,-.8565,1.2063;.7351,-1.8296,1.2455;.8094,-.3056,2.1406;2.8133,-.5149,-1.3014;.9844,-1.7501,-1.3601;.817,-.2116,-2.2171;2.6894,1.4889,.24;.6238,1.9648,.8928;.8371,1.9881,-.8589;3.0821,.0512,.0632;3.1622,-.4993,2.1532;3.1055,-1.8757,1.0296;3.3323,-1.4757,-1.4459;3.1602,.1728,-2.0885;2.9775,1.8582,1.2368;3.1779,2.1329,-.5085; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0370605786 12 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:1;2;3;4;5;8;11;18;19;20;21;22;25;28;31;6;7;9;10;12;13;14;15;16;17;23;24;26;27;29;30;32;33;34;35;36;37/rA:37nC0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9677,-.0607,-.085;-1.675,-1.3806,-.5633;-1.7437,.1293,1.2561;-1.6508,1.0059,-.9336;-3.1663,-1.171,-.1442;-1.5601,-1.5427,-1.645;-1.241,-2.2571,-.0533;-3.1523,.1591,.6446;-1.4861,1.0633,1.78;-1.5969,-.7132,1.9494;-2.9966,1.3345,-.3356;-1.445,1.1061,-2.0051;-3.8444,-1.1286,-1.0104;-3.5146,-1.9938,.4977;-3.9832,.2676,1.3559;-2.9771,2.2906,.224;-3.806,1.4141,-1.0793;.6268,-.0336,-.0323;1.1619,-.8113,1.2247;1.2542,-.6806,-1.3188;1.1334,1.4521,.0594;2.7236,-.8516,1.1991;.7371,-1.828,1.2428;.8075,-.3036,2.1349;2.8089,-.5118,-1.294;.9818,-1.7471,-1.3556;.818,-.2113,-2.2152;2.6857,1.4801,.2393;.6255,1.9621,.8934;.8357,1.9837,-.8575;3.1101,.0518,.064;3.1469,-.5005,2.1535;3.095,-1.8744,1.0288;3.317,-1.4769,-1.4483;3.1491,.1721,-2.0873;2.9669,1.8558,1.2356;3.1623,2.1338,-.5083; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0371799264 13 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:1;2;3;4;5;8;11;18;19;20;21;22;25;28;31;6;7;9;10;12;13;14;15;16;17;23;24;26;27;29;30;32;33;34;35;36;37/rA:37nC0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9683,-.0595,-.0833;-1.6706,-1.378,-.5622;-1.7367,.1305,1.2581;-1.6427,1.0088,-.9316;-3.1602,-1.1703,-.1433;-1.5539,-1.5373,-1.644;-1.2353,-2.2545,-.0535;-3.144,.1583,.6458;-1.479,1.0647,1.7813;-1.5883,-.7124,1.9503;-2.9922,1.3277,-.3413;-1.4154,1.1334,-1.9964;-3.8382,-1.1244,-1.0093;-3.509,-1.9947,.4961;-3.9752,.2691,1.3562;-2.982,2.2883,.2109;-3.8011,1.3955,-1.087;.6105,-.0341,-.0328;1.1534,-.8054,1.2138;1.244,-.6758,-1.309;1.1249,1.4403,.0594;2.719,-.8471,1.192;.736,-1.8248,1.2368;.8031,-.3003,2.127;2.8031,-.509,-1.2871;.9759,-1.7431,-1.3487;.8153,-.2093,-2.2104;2.6809,1.4715,.2388;.6243,1.9554,.8943;.8316,1.9766,-.8558;3.1334,.0523,.0646;3.1306,-.5021,2.1535;3.083,-1.8734,1.0274;3.3003,-1.4779,-1.4512;3.136,.1716,-2.0863;2.9549,1.8527,1.235;3.1459,2.1349,-.5074; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0373280906 14 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:1;2;3;4;5;8;11;18;19;20;21;22;25;28;31;6;7;9;10;12;13;14;15;16;17;23;24;26;27;29;30;32;33;34;35;36;37/rA:37nC0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.967,-.0577,-.0817;-1.664,-1.3752,-.5613;-1.7282,.1329,1.2606;-1.631,1.0141,-.9278;-3.1511,-1.1707,-.141;-1.5464,-1.5317,-1.6433;-1.2252,-2.2508,-.0542;-3.1338,.1577,.6474;-1.4693,1.068,1.7816;-1.5773,-.7098,1.9524;-2.9868,1.3192,-.35;-1.3771,1.169,-1.9828;-3.8296,-1.1217,-1.0062;-3.4996,-1.9968,.4962;-3.9663,.2714,1.3555;-2.9943,2.2873,.1898;-3.7924,1.367,-1.1013;.5993,-.0344,-.0332;1.1444,-.8007,1.2042;1.2326,-.6716,-1.3007;1.116,1.4299,.0601;2.7126,-.8444,1.1858;.731,-1.8215,1.2292;.7964,-.2975,2.1191;2.7948,-.5067,-1.2825;.9662,-1.7392,-1.3414;.8076,-.2067,-2.2043;2.6743,1.4643,.2391;.6192,1.9467,.8959;.8248,1.9695,-.8537;3.145,.0521,.0644;3.1152,-.5044,2.1525;3.0702,-1.8733,1.025;3.2835,-1.4782,-1.4545;3.1213,.1718,-2.0859;2.9422,1.8484,1.2356;3.13,2.1357,-.5052; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0374649403 15 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:1;2;3;4;5;8;11;18;19;20;21;22;25;28;31;6;7;9;10;12;13;14;15;16;17;23;24;26;27;29;30;32;33;34;35;36;37/rA:37nC0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.963,-.0549,-.0799;-1.6544,-1.3723,-.5606;-1.7193,.1375,1.2626;-1.6166,1.0218,-.9222;-3.139,-1.1733,-.1358;-1.5382,-1.5254,-1.6431;-1.2103,-2.247,-.0564;-3.1234,.1576,.6477;-1.4603,1.0745,1.7801;-1.5672,-.7037,1.9561;-2.9818,1.3102,-.3616;-1.3377,1.2069,-1.9653;-3.8205,-1.1274,-.9988;-3.4832,-1.9996,.5034;-3.9578,.2741,1.353;-3.0142,2.287,.1625;-3.7806,1.332,-1.1223;.5928,-.0344,-.0327;1.1365,-.8002,1.2002;1.2217,-.6699,-1.2981;1.1085,1.4257,.0621;2.7043,-.8457,1.1818;.7228,-1.8209,1.2248;.7898,-.2979,2.116;2.7836,-.5054,-1.2826;.9554,-1.7374,-1.3384;.7957,-.2054,-2.2015;2.6662,1.4607,.241;.612,1.9417,.8986;.8183,1.9674,-.8506;3.1423,.051,.063;3.1045,-.5086,2.1501;3.0589,-1.8755,1.0211;3.2694,-1.4773,-1.4592;3.1068,.1734,-2.0868;2.9321,1.8429,1.2385;3.1187,2.1364,-.5008; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0375628100 16 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:1;2;3;4;5;8;11;18;19;20;21;22;25;28;31;6;7;9;10;12;13;14;15;16;17;23;24;26;27;29;30;32;33;34;35;36;37/rA:37nC0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9593,-.0511,-.0779;-1.6446,-1.3694,-.5594;-1.7138,.1447,1.2635;-1.6048,1.0299,-.917;-3.1266,-1.1792,-.1271;-1.5319,-1.5174,-1.6428;-1.193,-2.2431,-.0605;-3.1161,.1579,.6455;-1.4561,1.0847,1.7763;-1.5611,-.6932,1.9606;-2.9792,1.3012,-.3756;-1.2977,1.2509,-1.947;-3.8146,-1.1458,-.9855;-3.4598,-2.0029,.5215;-3.9525,.2777,1.3478;-3.0351,2.2849,.1333;-3.77,1.2987,-1.1455;.5919,-.0336,-.0312;1.1308,-.8024,1.1992;1.2125,-.6686,-1.2983;1.1044,1.4255,.0659;2.6964,-.8507,1.1787;.7136,-1.8216,1.2217;.7853,-.3001,2.1154;2.7721,-.5041,-1.2863;.9454,-1.736,-1.337;.7826,-.2041,-2.1999;2.6596,1.4588,.2446;.6068,1.9393,.9033;.8151,1.9693,-.8456;3.1351,.0487,.061;3.099,-.5167,2.1473;3.0492,-1.8807,1.0146;3.2581,-1.4754,-1.4672;3.0933,.1775,-2.0891;2.9263,1.8363,1.2438;3.1129,2.1375,-.4944; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0376488859 17 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:1;2;3;4;5;8;11;18;19;20;21;22;25;28;31;6;7;9;10;12;13;14;15;16;17;23;24;26;27;29;30;32;33;34;35;36;37/rA:37nC0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9527,-.0454,-.0754;-1.6345,-1.3654,-.5574;-1.7099,.1549,1.2638;-1.5952,1.0355,-.9163;-3.1143,-1.1862,-.1163;-1.5272,-1.5075,-1.6423;-1.1744,-2.2393,-.0665;-3.1113,.1584,.6421;-1.4562,1.0993,1.7704;-1.556,-.6783,1.9663;-2.979,1.293,-.3903;-1.2908,1.2513,-1.9343;-3.8103,-1.1711,-.969;-3.4323,-2.0056,.5458;-3.9506,.2801,1.3407;-3.0603,2.2831,.1035;-3.7601,1.2661,-1.1705;.5852,-.0322,-.0287;1.1267,-.8052,1.1997;1.2044,-.6657,-1.2988;1.1031,1.4264,.0716;2.6909,-.8589,1.1733;.7037,-1.8221,1.2214;.7845,-.3027,2.1172;2.7625,-.5002,-1.2908;.9366,-1.7329,-1.3368;.7686,-.2,-2.1968;2.6572,1.4557,.2508;.6036,1.9379,.9092;.8128,1.9705,-.8392;3.1254,.0455,.0589;3.1024,-.5309,2.1403;3.0412,-1.8886,1.0012;3.2528,-1.4686,-1.4766;3.0826,.1868,-2.0896;2.926,1.8249,1.2527;3.1164,2.1359,-.4832; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0376288172 18 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:1;2;3;4;5;8;11;18;19;20;21;22;25;28;31;6;7;9;10;12;13;14;15;16;17;23;24;26;27;29;30;32;33;34;35;36;37/rA:37nC0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9614,-.0445,-.0752;-1.6338,-1.365,-.5568;-1.7129,.1616,1.2631;-1.5979,1.0359,-.9138;-3.1107,-1.1918,-.1074;-1.5291,-1.4983,-1.6427;-1.1638,-2.2366,-.0724;-3.1121,.1597,.6401;-1.4611,1.1116,1.761;-1.5569,-.664,1.9736;-2.9816,1.2862,-.4007;-1.2272,1.3354,-1.9276;-3.8163,-1.1997,-.9516;-3.4084,-2.0048,.5732;-3.9518,.2867,1.3364;-3.074,2.2812,.0753;-3.7563,1.2388,-1.1866;.5986,-.0294,-.0268;1.126,-.8054,1.1996;1.2024,-.664,-1.2987;1.105,1.4271,.0747;2.6886,-.8644,1.1701;.7008,-1.8222,1.2219;.7879,-.3026,2.1183;2.7584,-.4981,-1.2938;.9344,-1.731,-1.3372;.765,-.1985,-2.1973;2.6569,1.4541,.2547;.6094,1.9388,.9155;.8201,1.9789,-.8335;3.1293,.0427,.0573;3.1017,-.5476,2.1406;3.0294,-1.8962,.9881;3.2445,-1.4668,-1.4909;3.0708,.1955,-2.0903;2.9236,1.8158,1.2603;3.1151,2.1401,-.4747; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0376621511 19 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:1;2;3;4;5;8;11;18;19;20;21;22;25;28;31;6;7;9;10;12;13;14;15;16;17;23;24;26;27;29;30;32;33;34;35;36;37/rA:37nC0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9507,-.0401,-.0735;-1.6314,-1.3624,-.556;-1.7128,.1677,1.2625;-1.5855,1.0465,-.9136;-3.1066,-1.1984,-.0966;-1.536,-1.4939,-1.6432;-1.1583,-2.2365,-.0785;-3.1122,.1587,.6371;-1.4654,1.1206,1.7561;-1.5583,-.6549,1.9773;-2.985,1.2785,-.4118;-1.2426,1.3219,-1.9063;-3.8219,-1.2218,-.9333;-3.3922,-2.006,.5954;-3.9537,.2888,1.3317;-3.101,2.2781,.0544;-3.752,1.2127,-1.2049;.5842,-.0283,-.0265;1.1245,-.8053,1.199;1.1996,-.6622,-1.2982;1.1063,1.4275,.0783;2.6876,-.8707,1.1651;.6947,-1.8191,1.2227;.7907,-.2996,2.1177;2.756,-.4942,-1.2966;.934,-1.7298,-1.3341;.76,-.199,-2.1961;2.6591,1.4509,.2599;.6096,1.9376,.9181;.8233,1.9795,-.8298;3.1252,.0405,.0562;3.1044,-.5615,2.1368;3.0249,-1.9024,.9776;3.244,-1.4605,-1.4997;3.067,.2029,-2.0904;2.9258,1.8089,1.2668;3.1183,2.1409,-.4657; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0376550383 20 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:1;2;3;4;5;8;11;18;19;20;21;22;25;28;31;6;7;9;10;12;13;14;15;16;17;23;24;26;27;29;30;32;33;34;35;36;37/rA:37nC0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9581,-.0344,-.0731;-1.6277,-1.3596,-.5534;-1.7152,.1796,1.2618;-1.5977,1.0402,-.9171;-3.1011,-1.2034,-.0856;-1.5389,-1.4864,-1.6418;-1.1479,-2.2333,-.0826;-3.1143,.1611,.635;-1.4704,1.1348,1.7524;-1.5586,-.6402,1.979;-2.9919,1.2728,-.4251;-1.2496,1.3115,-1.9149;-3.8199,-1.2382,-.9175;-3.378,-2.0066,.6143;-3.957,.2911,1.3275;-3.1189,2.2733,.0323;-3.7544,1.1941,-1.2207;.5949,-.0258,-.0238;1.125,-.8064,1.1995;1.1981,-.6575,-1.2984;1.1118,1.4292,.0839;2.6869,-.8827,1.1591;.6859,-1.8162,1.2261;.7988,-.296,2.1189;2.7537,-.4876,-1.302;.9346,-1.7258,-1.3317;.7527,-.1948,-2.1934;2.6639,1.4475,.2697;.6121,1.9402,.9218;.8322,1.98,-.8259;3.1288,.0367,.0558;3.1129,-.5815,2.1282;3.0201,-1.914,.9615;3.2466,-1.4497,-1.5114;3.0644,.2171,-2.0892;2.9316,1.7954,1.2799;3.1314,2.1376,-.449; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0376571278 21 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:1;2;3;4;5;8;11;18;19;20;21;22;25;28;31;6;7;9;10;12;13;14;15;16;17;23;24;26;27;29;30;32;33;34;35;36;37/rA:37nC0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9481,-.0313,-.0716;-1.6253,-1.3599,-.5459;-1.7164,.1893,1.2601;-1.5922,1.0413,-.9219;-3.0972,-1.2084,-.0762;-1.5378,-1.4893,-1.6338;-1.1408,-2.2304,-.0746;-3.1154,.1602,.6329;-1.4771,1.1504,1.7426;-1.5576,-.6233,1.9852;-2.9961,1.262,-.4354;-1.2228,1.3413,-1.9131;-3.816,-1.2534,-.9072;-3.3683,-2.0074,.6298;-3.9592,.2945,1.324;-3.1256,2.2654,.0136;-3.757,1.1787,-1.2297;.5817,-.0213,-.0231;1.1237,-.8049,1.2014;1.1954,-.6542,-1.2993;1.1145,1.4323,.0855;2.687,-.8915,1.1494;.6806,-1.8132,1.2363;.8086,-.2918,2.1234;2.7524,-.4793,-1.3037;.9351,-1.7231,-1.3346;.7508,-.1933,-2.1961;2.6682,1.4409,.2789;.6164,1.9498,.9207;.8444,1.9856,-.8261;3.1205,.0324,.0543;3.1223,-.6069,2.1201;3.0081,-1.9246,.938;3.247,-1.4379,-1.5255;3.0574,.2345,-2.0854;2.9312,1.777,1.2948;3.1439,2.1374,-.4288; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0376854392 22 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:1;2;3;4;5;8;11;18;19;20;21;22;25;28;31;6;7;9;10;12;13;14;15;16;17;23;24;26;27;29;30;32;33;34;35;36;37/rA:37nC0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9619,-.0285,-.0721;-1.6225,-1.3624,-.5391;-1.7184,.1973,1.26;-1.5878,1.0452,-.9238;-3.0947,-1.2138,-.0694;-1.5303,-1.5017,-1.6245;-1.1361,-2.2249,-.0562;-3.1157,.1603,.6313;-1.4817,1.1649,1.7304;-1.5542,-.6063,1.9942;-2.9968,1.2562,-.4444;-1.2237,1.3442,-1.9014;-3.8147,-1.2685,-.8991;-3.3601,-2.0091,.6435;-3.9598,.2991,1.3205;-3.1385,2.2639,-.0069;-3.7559,1.1508,-1.243;.5949,-.0186,-.0222;1.1229,-.8023,1.2002;1.1939,-.6509,-1.2987;1.117,1.4323,.0863;2.6816,-.903,1.1448;.6727,-1.8068,1.2407;.8144,-.2807,2.1189;2.7469,-.4739,-1.3107;.9344,-1.7199,-1.3318;.7463,-.1909,-2.1943;2.6659,1.4404,.2887;.6152,1.9532,.9165;.8556,1.9837,-.8289;3.1313,.03,.0536;3.1207,-.638,2.1204;2.9881,-1.9367,.9154;3.2392,-1.4307,-1.5483;3.0426,.2505,-2.0866;2.9191,1.7624,1.3118;3.1422,2.1502,-.4074; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0377018794 23 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:1;2;3;4;5;8;11;18;19;20;21;22;25;28;31;6;7;9;10;12;13;14;15;16;17;23;24;26;27;29;30;32;33;34;35;36;37/rA:37nC0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9467,-.0248,-.0702;-1.6184,-1.362,-.5314;-1.7177,.2059,1.2583;-1.5979,1.0369,-.9258;-3.0914,-1.2148,-.0638;-1.5251,-1.5141,-1.616;-1.1312,-2.2203,-.0398;-3.1161,.1626,.6292;-1.4841,1.1748,1.7265;-1.5544,-.5946,1.9952;-3.0006,1.2525,-.4538;-1.22,1.3497,-1.9072;-3.812,-1.275,-.8931;-3.3572,-2.007,.6523;-3.9619,.3016,1.3164;-3.1503,2.2631,-.0231;-3.7527,1.1418,-1.255;.5863,-.0175,-.0216;1.1226,-.8006,1.2007;1.1928,-.6487,-1.2985;1.1196,1.4333,.0864;2.682,-.9138,1.1356;.6599,-1.7985,1.2465;.8225,-.27,2.1176;2.7471,-.4639,-1.3141;.9388,-1.7194,-1.326;.736,-.1933,-2.1909;2.6695,1.4354,.3004;.609,1.9564,.909;.8642,1.9769,-.8346;3.1249,.0272,.0531;3.1269,-.663,2.1111;2.9813,-1.9469,.8962;3.2441,-1.4145,-1.562;3.0386,.2672,-2.0852;2.9153,1.7482,1.3283;3.1519,2.152,-.3828; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0377101631 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 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:1;2;3;4;5;8;11;18;19;20;21;22;25;28;31;6;7;9;10;12;13;14;15;16;17;23;24;26;27;29;30;32;33;34;35;36;37/rA:37nC0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9594,-.0239,-.0703;-1.6144,-1.3669,-.5202;-1.7207,.2134,1.2585;-1.5907,1.0382,-.9347;-3.0891,-1.2175,-.0574;-1.5198,-1.5221,-1.604;-1.1255,-2.2211,-.0231;-3.1179,.1635,.6278;-1.4873,1.1827,1.7259;-1.5577,-.5868,1.9956;-3.0036,1.2477,-.4602;-1.2244,1.3329,-1.916;-3.803,-1.2762,-.8911;-3.3604,-2.0069,.6585;-3.9637,.3046,1.3145;-3.1491,2.256,-.0303;-3.7568,1.1411,-1.2588;.589,-.0138,-.0216;1.1233,-.7983,1.2024;1.1926,-.6484,-1.2985;1.1234,1.4361,.0849;2.6802,-.9245,1.1253;.6542,-1.794,1.2592;.8369,-.2633,2.1227;2.7444,-.4518,-1.3183;.9513,-1.723,-1.3182;.7298,-.2057,-2.196;2.6709,1.4301,.3129;.6094,1.9702,.9006;.8798,1.9789,-.842;3.1245,.0251,.0526;3.1366,-.6835,2.0966;2.9729,-1.9564,.8724;3.2518,-1.3939,-1.5749;3.0306,.2926,-2.0787;2.9125,1.7269,1.3462;3.1669,2.1464,-.3583; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0377189272 25 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:1;2;3;4;5;8;11;18;19;20;21;22;25;28;31;6;7;9;10;12;13;14;15;16;17;23;24;26;27;29;30;32;33;34;35;36;37/rA:37nC0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9486,-.0225,-.0678;-1.6149,-1.3679,-.5106;-1.7206,.2219,1.257;-1.6005,1.0241,-.9427;-3.0894,-1.2168,-.0529;-1.5183,-1.5306,-1.5933;-1.1278,-2.2204,-.0093;-3.1178,.1671,.6261;-1.4906,1.1941,1.721;-1.5574,-.5746,1.9996;-3.0028,1.2454,-.4681;-1.232,1.3044,-1.932;-3.8019,-1.2785,-.8896;-3.3652,-2.0042,.6648;-3.9642,.3118,1.3119;-3.138,2.2573,-.0397;-3.7636,1.1376,-1.261;.5897,-.0114,-.0202;1.1229,-.7977,1.2013;1.1919,-.647,-1.2972;1.1256,1.4377,.0867;2.6784,-.9357,1.1181;.6527,-1.7914,1.2584;.8407,-.2626,2.1207;2.7422,-.4391,-1.3248;.9568,-1.7224,-1.3098;.7258,-.2126,-2.196;2.671,1.428,.3262;.6098,1.9745,.8978;.8899,1.9786,-.8427;3.1278,.0233,.0522;3.1384,-.7108,2.0947;2.9601,-1.9684,.8547;3.2528,-1.3772,-1.6023;3.016,.3173,-2.0788;2.9042,1.7153,1.3642;3.168,2.1583,-.3344; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0369670910 1 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:1;2;3;4;5;8;11;18;19;20;21;22;25;28;31;6;7;9;10;12;13;14;15;16;17;23;24;26;27;29;30;32;33;34;35;36;37/rA:37nC0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1415,-.0469,-.1276;-1.6734,-1.4031,-.5752;-1.7765,.1308,1.2529;-1.6655,.9769,-.9257;-3.1764,-1.1799,-.1434;-1.5768,-1.568,-1.6573;-1.2242,-2.2628,-.0515;-3.1831,.1659,.6504;-1.4891,1.0636,1.7604;-1.6044,-.7177,1.9321;-2.9988,1.3773,-.3073;-1.5576,.949,-2.0156;-3.8472,-1.1432,-1.0158;-3.5269,-1.9971,.5054;-4.032,.2522,1.3473;-3.02,2.3271,.2592;-3.7763,1.451,-1.085;1.0719,-.0186,-.0128;1.1938,-.8497,1.2876;1.2916,-.7093,-1.3781;1.1642,1.5199,.0624;2.7399,-.8929,1.2575;.691,-1.8282,1.2456;.7909,-.307,2.1554;2.8302,-.5382,-1.3564;.9634,-1.7593,-1.3641;.7724,-.2077,-2.2097;2.7042,1.5499,.2455;.5779,1.9562,.8863;.8052,1.9787,-.872;2.7654,.0429,.0521;3.2429,-.5055,2.1569;3.158,-1.8872,1.0375;3.4123,-1.4683,-1.4462;3.2135,.1756,-2.1013;3.0291,1.8718,1.2465;3.2593,2.1391,-.5002; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0369886986 2 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:1;2;3;4;5;8;11;18;19;20;21;22;25;28;31;6;7;9;10;12;13;14;15;16;17;23;24;26;27;29;30;32;33;34;35;36;37/rA:37nC0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1622,-.0434,-.1331;-1.6706,-1.4054,-.5764;-1.7784,.1313,1.2532;-1.6649,.9719,-.9242;-3.1758,-1.1803,-.1432;-1.577,-1.5697,-1.6585;-1.2206,-2.2635,-.0514;-3.1844,.1665,.6511;-1.4879,1.0636,1.759;-1.6032,-.7182,1.9299;-2.9974,1.381,-.3045;-1.5634,.9377,-2.0146;-3.845,-1.1439,-1.0167;-3.5257,-1.9973,.5059;-4.0348,.2503,1.3472;-3.0261,2.3309,.2611;-3.7695,1.4515,-1.088;1.1109,-.0173,-.011;1.1925,-.8513,1.2902;1.2905,-.7106,-1.3806;1.1631,1.5228,.0625;2.7406,-.8947,1.2599;.6875,-1.8285,1.2461;.7888,-.3077,2.1569;2.8309,-.5393,-1.359;.9613,-1.7602,-1.3649;.7685,-.208,-2.2096;2.7046,1.5528,.246;.5743,1.9565,.8855;.8032,1.9786,-.8726;2.747,.0421,.0515;3.2453,-.5067,2.158;3.1595,-1.8884,1.0391;3.4145,-1.4684,-1.4475;3.2152,.1751,-2.1028;3.0309,1.8734,1.247;3.2617,2.1403,-.4994; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0370068156 3 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:1;2;3;4;5;8;11;18;19;20;21;22;25;28;31;6;7;9;10;12;13;14;15;16;17;23;24;26;27;29;30;32;33;34;35;36;37/rA:37nC0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1859,-.041,-.1393;-1.6673,-1.4088,-.578;-1.7821,.1319,1.2533;-1.6665,.9666,-.9238;-3.1749,-1.1811,-.1429;-1.5769,-1.573,-1.6601;-1.2139,-2.2633,-.0505;-3.1872,.1678,.6525;-1.4861,1.0637,1.7563;-1.602,-.719,1.9265;-2.9959,1.3869,-.3004;-1.5729,.9226,-2.0146;-3.842,-1.1453,-1.0181;-3.5246,-1.9977,.5068;-4.04,.2478,1.3466;-3.0324,2.3371,.2638;-3.7612,1.4539,-1.0908;1.1493,-.0158,-.0093;1.191,-.8528,1.2929;1.2891,-.712,-1.3831;1.1622,1.526,.0625;2.7421,-.8968,1.2626;.6834,-1.8281,1.2442;.786,-.3078,2.1579;2.8323,-.5404,-1.362;.9586,-1.761,-1.365;.7636,-.2069,-2.2077;2.7057,1.556,.2468;.5703,1.9552,.885;.8021,1.9786,-.8733;2.7349,.0411,.0511;3.2477,-.5079,2.1594;3.161,-1.8903,1.0413;3.4169,-1.4689,-1.4495;3.2169,.1745,-2.105;3.0332,1.8756,1.2477;3.2644,2.1416,-.4987; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0369948642 4 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:1;2;3;4;5;8;11;18;19;20;21;22;25;28;31;6;7;9;10;12;13;14;15;16;17;23;24;26;27;29;30;32;33;34;35;36;37/rA:37nC0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2133,-.0416,-.1461;-1.6639,-1.4142,-.5798;-1.7889,.1325,1.2532;-1.6726,.962,-.9262;-3.1741,-1.1829,-.1426;-1.5763,-1.5795,-1.6618;-1.2038,-2.2625,-.0484;-3.193,.1702,.6543;-1.4841,1.0637,1.7515;-1.603,-.7202,1.9221;-2.9953,1.396,-.2943;-1.592,.9025,-2.0173;-3.838,-1.1489,-1.0202;-3.5244,-1.9982,.5085;-4.0493,.2444,1.3455;-3.0363,2.3464,.2692;-3.7542,1.4624,-1.0905;1.183,-.014,-.0079;1.1905,-.8535,1.2951;1.2887,-.7131,-1.3846;1.1628,1.5289,.0626;2.7452,-.8997,1.2661;.6793,-1.8264,1.2391;.783,-.3076,2.1583;2.8353,-.542,-1.3658;.9559,-1.7612,-1.3641;.7584,-.204,-2.2035;2.7085,1.5601,.2482;.5669,1.9524,.8847;.803,1.9792,-.8738;2.7346,.0402,.0512;3.251,-.5105,2.1627;3.1629,-1.8939,1.0458;3.42,-1.4703,-1.454;3.2193,.1732,-2.1089;3.0367,1.8796,1.249;3.2681,2.1449,-.4972; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0368995915 5 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:1;2;3;4;5;8;11;18;19;20;21;22;25;28;31;6;7;9;10;12;13;14;15;16;17;23;24;26;27;29;30;32;33;34;35;36;37/rA:37nC0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2321,-.0492,-.1489;-1.6666,-1.4205,-.5796;-1.7984,.132,1.2522;-1.688,.9644,-.9353;-3.1772,-1.1862,-.1424;-1.5772,-1.5924,-1.6608;-1.1954,-2.2591,-.0417;-3.203,.1732,.655;-1.4844,1.0633,1.7441;-1.6115,-.7215,1.919;-3.0004,1.4054,-.2888;-1.626,.8865,-2.0268;-3.8368,-1.1566,-1.0232;-3.5297,-1.9985,.5116;-4.063,.2415,1.3429;-3.0253,2.3535,.2808;-3.7634,1.4882,-1.0783;1.2043,-.0123,-.0067;1.194,-.8523,1.2952;1.2919,-.7126,-1.3837;1.1678,1.5303,.0629;2.7513,-.9029,1.2704;.6783,-1.8224,1.2292;.7817,-.3074,2.157;2.8414,-.5439,-1.3701;.9553,-1.7596,-1.3618;.756,-.1988,-2.1961;2.715,1.5642,.2504;.5678,1.9482,.8849;.8094,1.9818,-.8733;2.7493,.0394,.0519;3.2561,-.5161,2.1689;3.1663,-1.8995,1.0542;3.4245,-1.473,-1.4637;3.2237,.1705,-2.1152;3.043,1.8857,1.251;3.2746,2.1517,-.4934; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0367711041 6 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:1;2;3;4;5;8;11;18;19;20;21;22;25;28;31;6;7;9;10;12;13;14;15;16;17;23;24;26;27;29;30;32;33;34;35;36;37/rA:37nC0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2518,-.0461,-.1589;-1.672,-1.427,-.5784;-1.8083,.132,1.249;-1.7031,.956,-.9386;-3.1845,-1.1889,-.1421;-1.5838,-1.604,-1.6582;-1.2049,-2.2608,-.0322;-3.2132,.1744,.6545;-1.4939,1.0622,1.742;-1.6214,-.7213,1.9167;-3.0073,1.4116,-.2833;-1.632,.9077,-2.0283;-3.8442,-1.1609,-1.0231;-3.5398,-1.9985,.5139;-4.0698,.2427,1.3456;-3.0047,2.3518,.298;-3.7853,1.5141,-1.0576;1.2224,-.0105,-.0062;1.2006,-.8503,1.294;1.2988,-.7112,-1.3818;1.1766,1.5304,.0634;2.7581,-.9041,1.2732;.6874,-1.8209,1.2263;.788,-.3055,2.1552;2.8488,-.5454,-1.3717;.9626,-1.7579,-1.3584;.7663,-.1973,-2.1952;2.7237,1.5662,.2518;.5793,1.9479,.887;.8188,1.9831,-.8721;2.759,.0391,.0525;3.2597,-.5176,2.1732;3.1706,-1.9013,1.0571;3.4286,-1.4758,-1.4674;3.2289,.1697,-2.1167;3.0487,1.8862,1.2534;3.281,2.1558,-.4914; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0366119134 7 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:1;2;3;4;5;8;11;18;19;20;21;22;25;28;31;6;7;9;10;12;13;14;15;16;17;23;24;26;27;29;30;32;33;34;35;36;37/rA:37nC0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2611,-.052,-.162;-1.6822,-1.4313,-.5767;-1.8185,.1307,1.2445;-1.7209,.9589,-.9459;-3.1952,-1.1911,-.1419;-1.5943,-1.6192,-1.6554;-1.2116,-2.2597,-.0238;-3.225,.1747,.654;-1.5016,1.0609,1.7363;-1.6291,-.7236,1.91;-3.0167,1.4179,-.2777;-1.6634,.894,-2.0386;-3.852,-1.165,-1.0251;-3.5526,-1.9986,.5158;-4.0819,.2403,1.3462;-3.0028,2.3521,.3156;-3.7961,1.5381,-1.0476;1.2297,-.0095,-.0057;1.209,-.8484,1.2935;1.3074,-.7099,-1.3803;1.1866,1.5311,.0642;2.7672,-.9046,1.2753;.6935,-1.8181,1.2237;.7939,-.3036,2.154;2.8585,-.5462,-1.3724;.9686,-1.7562,-1.3557;.7727,-.1954,-2.1926;2.7347,1.5674,.2532;.5878,1.9466,.8881;.827,1.9836,-.8711;2.7743,.0391,.0532;3.2692,-.5185,2.1757;3.1795,-1.9026,1.061;3.4383,-1.4771,-1.4689;3.2397,.168,-2.1181;3.06,1.8872,1.2551;3.2941,2.158,-.4885; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0364716456 8 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:1;2;3;4;5;8;11;18;19;20;21;22;25;28;31;6;7;9;10;12;13;14;15;16;17;23;24;26;27;29;30;32;33;34;35;36;37/rA:37nC0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2772,-.0494,-.1692;-1.6931,-1.4341,-.5764;-1.827,.1303,1.2413;-1.7367,.9525,-.9486;-3.207,-1.1915,-.1418;-1.6059,-1.6257,-1.6539;-1.2209,-2.2581,-.0198;-3.2358,.1749,.6547;-1.5079,1.0596,1.7333;-1.6352,-.7243,1.9059;-3.027,1.4207,-.2739;-1.6886,.8859,-2.0409;-3.8626,-1.1645,-1.0259;-3.566,-1.9984,.5156;-4.0905,.2395,1.349;-3.0066,2.3523,.3199;-3.8074,1.5455,-1.0412;1.2483,-.0076,-.0048;1.2175,-.8475,1.2937;1.3163,-.7085,-1.3798;1.1973,1.5326,.0657;2.7765,-.905,1.2765;.7008,-1.8164,1.2225;.802,-.3031,2.1541;2.8682,-.5468,-1.3721;.9753,-1.754,-1.3557;.7813,-.1928,-2.1911;2.7459,1.5676,.2545;.5986,1.9474,.8899;.8369,1.986,-.8688;2.7811,.0386,.0539;3.2782,-.5185,2.1765;3.1879,-1.9032,1.0623;3.4467,-1.4782,-1.468;3.25,.1672,-2.1175;3.0715,1.8866,1.2564;3.3055,2.1573,-.4873; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0362896961 9 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:1;2;3;4;5;8;11;18;19;20;21;22;25;28;31;6;7;9;10;12;13;14;15;16;17;23;24;26;27;29;30;32;33;34;35;36;37/rA:37nC0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2866,-.0535,-.1716;-1.7071,-1.4362,-.5765;-1.8361,.1297,1.2382;-1.7541,.9532,-.9537;-3.2204,-1.1919,-.1413;-1.6205,-1.6313,-1.6538;-1.2354,-2.2593,-.018;-3.2464,.1747,.6557;-1.5162,1.0592,1.7295;-1.6426,-.7242,1.9031;-3.0399,1.4216,-.2725;-1.7001,.8976,-2.0445;-3.8768,-1.1629,-1.0247;-3.5813,-1.9984,.5157;-4.0987,.2402,1.353;-3.0097,2.3521,.3239;-3.8264,1.5512,-1.0329;1.2551,-.0067,-.0043;1.2276,-.8462,1.2938;1.3265,-.7069,-1.379;1.2087,1.5335,.067;2.7865,-.9046,1.2775;.7112,-1.8154,1.2222;.8116,-.302,2.1543;2.8787,-.5475,-1.3712;.9842,-1.7521,-1.3557;.7936,-.1903,-2.1911;2.7577,1.5676,.255;.6122,1.9485,.8929;.8483,1.989,-.8665;2.7965,.0386,.0547;3.2876,-.5184,2.1782;3.1972,-1.9033,1.0639;3.4556,-1.4801,-1.4671;3.2615,.1658,-2.1168;3.0837,1.8867,1.2569;3.3169,2.1574,-.4872; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0361331845 10 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:1;2;3;4;5;8;11;18;19;20;21;22;25;28;31;6;7;9;10;12;13;14;15;16;17;23;24;26;27;29;30;32;33;34;35;36;37/rA:37nC0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3012,-.0512,-.1782;-1.7201,-1.4383,-.578;-1.8447,.1295,1.2352;-1.7684,.9493,-.9555;-3.2335,-1.192,-.1404;-1.636,-1.637,-1.6547;-1.2467,-2.2589,-.0174;-3.2574,.1744,.6574;-1.5225,1.0592,1.7246;-1.6468,-.7245,1.8991;-3.0516,1.4224,-.2699;-1.7268,.8844,-2.049;-3.8896,-1.162,-1.0241;-3.5945,-1.9985,.5165;-4.1081,.2392,1.3567;-3.0197,2.3515,.3275;-3.8384,1.5547,-1.0296;1.2701,-.0053,-.0036;1.2367,-.8454,1.2939;1.3362,-.7053,-1.3785;1.2201,1.5346,.0687;2.7966,-.9047,1.279;.7196,-1.814,1.2204;.8191,-.3017,2.1542;2.8896,-.5484,-1.3705;.9917,-1.7499,-1.3557;.8032,-.1871,-2.1895;2.77,1.568,.2558;.6233,1.948,.8954;.8587,1.9913,-.864;2.8041,.0383,.0555;3.2974,-.5183,2.1797;3.2069,-1.9037,1.0664;3.4651,-1.4817,-1.4658;3.2737,.1638,-2.1166;3.0969,1.8876,1.2571;3.3289,2.1571,-.487; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0359558796 11 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:1;2;3;4;5;8;11;18;19;20;21;22;25;28;31;6;7;9;10;12;13;14;15;16;17;23;24;26;27;29;30;32;33;34;35;36;37/rA:37nC0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.311,-.0543,-.1804;-1.7349,-1.4389,-.5793;-1.8531,.1293,1.2325;-1.7855,.9491,-.9601;-3.2474,-1.1919,-.1392;-1.6516,-1.6389,-1.6559;-1.2608,-2.2592,-.0188;-3.2678,.1741,.659;-1.5296,1.0591,1.721;-1.6528,-.7239,1.8966;-3.0656,1.4219,-.2694;-1.7398,.8905,-2.0513;-3.9051,-1.1606,-1.0216;-3.6076,-1.9985,.5177;-4.1158,.2399,1.3614;-3.0284,2.3511,.3279;-3.8554,1.5549,-1.0255;1.2806,-.0041,-.0029;1.2466,-.8448,1.294;1.3465,-.7036,-1.3782;1.2314,1.5359,.0706;2.8067,-.9045,1.2803;.729,-1.8133,1.2191;.8284,-.3019,2.1545;2.9004,-.5493,-1.3694;.9994,-1.7475,-1.3561;.8149,-.1843,-2.1894;2.7818,1.568,.2563;.636,1.9488,.8985;.8698,1.9947,-.8611;2.8169,.038,.0564;3.3064,-.5175,2.1813;3.2167,-1.9037,1.0683;3.474,-1.4839,-1.464;3.2859,.162,-2.1156;3.1098,1.8877,1.2573;3.3401,2.1564,-.4875; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0357821168 12 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:1;2;3;4;5;8;11;18;19;20;21;22;25;28;31;6;7;9;10;12;13;14;15;16;17;23;24;26;27;29;30;32;33;34;35;36;37/rA:37nC0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3243,-.0524,-.1861;-1.7486,-1.4403,-.5815;-1.862,.1294,1.2297;-1.8002,.9461,-.9618;-3.2605,-1.1922,-.1375;-1.6685,-1.642,-1.6581;-1.2723,-2.2593,-.0208;-3.2787,.1738,.6608;-1.5371,1.0594,1.7169;-1.6594,-.7238,1.8932;-3.0784,1.4219,-.268;-1.7643,.8814,-2.0551;-3.9196,-1.1605,-1.019;-3.62,-1.9988,.52;-4.1251,.2392,1.3652;-3.0402,2.3511,.3289;-3.8695,1.5554,-1.0229;1.2908,-.0029,-.0023;1.2563,-.8442,1.2937;1.3568,-.7016,-1.3774;1.2435,1.5366,.0725;2.8169,-.9044,1.2816;.738,-1.8122,1.2171;.8376,-.3022,2.1546;2.9114,-.5504,-1.3683;1.0065,-1.7445,-1.3568;.8264,-.1798,-2.1881;2.7946,1.5681,.2568;.6491,1.9486,.9017;.8807,1.997,-.858;2.8285,.038,.0574;3.3156,-.5173,2.1831;3.2271,-1.9038,1.0709;3.4832,-1.4863,-1.4622;3.2986,.1593,-2.1151;3.1237,1.8886,1.2571;3.3522,2.1561,-.4879; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0355988971 13 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:1;2;3;4;5;8;11;18;19;20;21;22;25;28;31;6;7;9;10;12;13;14;15;16;17;23;24;26;27;29;30;32;33;34;35;36;37/rA:37nC0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3349,-.0554,-.1883;-1.7631,-1.4406,-.5833;-1.8703,.1291,1.2272;-1.8161,.9468,-.9662;-3.2741,-1.1924,-.1358;-1.6858,-1.643,-1.6599;-1.2876,-2.2603,-.0234;-3.2888,.1734,.6623;-1.5452,1.0594,1.7138;-1.6672,-.7234,1.8914;-3.0923,1.4206,-.2679;-1.7738,.8932,-2.058;-3.9363,-1.16,-1.0149;-3.6324,-1.9989,.5224;-4.1321,.2406,1.3699;-3.049,2.3493,.3295;-3.888,1.5548,-1.0181;1.3075,-.0015,-.0015;1.2657,-.8441,1.2941;1.3667,-.7,-1.378;1.2544,1.5387,.0746;2.8268,-.904,1.2832;.7479,-1.8123,1.2158;.8456,-.3023,2.1544;2.9221,-.5521,-1.3671;1.0137,-1.742,-1.3578;.839,-.1765,-2.1891;2.806,1.5682,.2569;.6628,1.9499,.9061;.8916,2.0014,-.8545;2.8356,.0373,.0581;3.3246,-.5152,2.1844;3.2377,-1.9032,1.0732;3.4918,-1.4893,-1.4587;3.312,.1564,-2.1136;3.1373,1.8887,1.2564;3.3635,2.1544,-.4894; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0354314663 14 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:1;2;3;4;5;8;11;18;19;20;21;22;25;28;31;6;7;9;10;12;13;14;15;16;17;23;24;26;27;29;30;32;33;34;35;36;37/rA:37nC0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.347,-.0526,-.194;-1.7759,-1.4417,-.5863;-1.8782,.1293,1.2245;-1.8295,.9436,-.9667;-3.2857,-1.1928,-.1339;-1.7041,-1.6448,-1.6634;-1.297,-2.2607,-.0278;-3.2989,.1731,.6642;-1.5516,1.06,1.7092;-1.6708,-.7236,1.8871;-3.1043,1.4207,-.2665;-1.8028,.876,-2.0603;-3.9508,-1.1611,-1.0109;-3.6426,-1.9988,.526;-4.1418,.2385,1.3731;-3.067,2.3511,.3284;-3.8987,1.5514,-1.0181;1.307,-.0007,-.0014;1.2745,-.8434,1.2927;1.3765,-.6968,-1.3768;1.2662,1.5383,.0768;2.8357,-.9032,1.2847;.7577,-1.8121,1.2116;.8516,-.3047,2.1539;2.9325,-.5537,-1.3654;1.0195,-1.7377,-1.3605;.8513,-.1693,-2.1873;2.8185,1.5679,.2567;.6768,1.949,.9104;.9015,2.0042,-.8504;2.854,.0376,.0593;3.3327,-.5139,2.1866;3.2484,-1.9028,1.078;3.4998,-1.493,-1.4554;3.327,.1512,-2.1132;3.1533,1.8904,1.2548;3.3755,2.1532,-.491; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0352756166 15 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:1;2;3;4;5;8;11;18;19;20;21;22;25;28;31;6;7;9;10;12;13;14;15;16;17;23;24;26;27;29;30;32;33;34;35;36;37/rA:37nC0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3562,-.0559,-.1956;-1.7882,-1.4408,-.5886;-1.8839,.1296,1.2227;-1.8438,.9446,-.9725;-3.2969,-1.1929,-.1315;-1.7215,-1.6432,-1.666;-1.3102,-2.2617,-.0331;-3.3066,.1726,.666;-1.5582,1.0614,1.7056;-1.675,-.7219,1.8862;-3.1167,1.4189,-.2669;-1.8239,.8731,-2.0651;-3.9667,-1.1616,-1.005;-3.6516,-1.9986,.5301;-4.1468,.2392,1.3778;-3.0758,2.3493,.328;-3.9172,1.5485,-1.0134;1.3303,.001,-.0003;1.2817,-.845,1.2929;1.3845,-.6939,-1.379;1.2757,1.5414,.0801;2.8437,-.9024,1.2872;.7684,-1.8147,1.2065;.8558,-.3087,2.1537;2.9417,-.5562,-1.3638;1.0234,-1.733,-1.3663;.8652,-.1598,-2.1883;2.8288,1.5683,.2562;.6917,1.9494,.9182;.9097,2.0095,-.8447;2.8517,.0365,.06;3.3381,-.5093,2.1886;3.2591,-1.901,1.0827;3.5051,-1.4981,-1.4485;3.3424,.1453,-2.1113;3.1685,1.8913,1.2523;3.3853,2.1496,-.4948; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0351145439 16 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:1;2;3;4;5;8;11;18;19;20;21;22;25;28;31;6;7;9;10;12;13;14;15;16;17;23;24;26;27;29;30;32;33;34;35;36;37/rA:37nC0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3669,-.0535,-.2017;-1.8008,-1.4422,-.5918;-1.8904,.1306,1.2195;-1.8571,.941,-.9737;-3.3077,-1.194,-.1284;-1.7379,-1.6428,-1.6698;-1.321,-2.2638,-.0383;-3.3148,.172,.6681;-1.5629,1.0633,1.7;-1.678,-.7197,1.884;-3.1282,1.4178,-.2661;-1.8319,.8826,-2.0657;-3.982,-1.1636,-.9986;-3.6586,-1.9994,.5355;-4.152,.24,1.3835;-3.0839,2.3484,.3283;-3.9321,1.5473,-1.009;1.3279,.002,-.0006;1.2893,-.8459,1.2905;1.3935,-.689,-1.3793;1.2858,1.5414,.0841;2.8514,-.9002,1.2899;.7791,-1.8174,1.1999;.8583,-.3149,2.1526;2.9513,-.5598,-1.361;1.0247,-1.726,-1.3734;.8798,-.1492,-2.1892;2.8398,1.5678,.2543;.7061,1.9471,.9273;.9137,2.0155,-.8361;2.8713,.0366,.0615;3.3411,-.5023,2.1922;3.271,-1.8984,1.0911;3.5087,-1.5061,-1.4407;3.3593,.1362,-2.11;3.1838,1.8945,1.2478;3.3928,2.1468,-.5012; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0349626332 17 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:1;2;3;4;5;8;11;18;19;20;21;22;25;28;31;6;7;9;10;12;13;14;15;16;17;23;24;26;27;29;30;32;33;34;35;36;37/rA:37nC0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3777,-.0556,-.2055;-1.8136,-1.4423,-.5944;-1.8971,.1304,1.2161;-1.8715,.9432,-.9771;-3.3192,-1.1951,-.1251;-1.7533,-1.6454,-1.6724;-1.3299,-2.2625,-.0418;-3.3241,.1716,.6702;-1.5664,1.0628,1.695;-1.6818,-.7202,1.8792;-3.141,1.4173,-.2653;-1.8466,.884,-2.07;-3.9952,-1.1668,-.9939;-3.6657,-2.0006,.5408;-4.1588,.2393,1.3882;-3.0968,2.3483,.3278;-3.943,1.546,-1.0092;1.3461,.0031,.0003;1.2972,-.8481,1.2891;1.4024,-.6849,-1.3809;1.2959,1.5425,.0888;2.86,-.898,1.2936;.7896,-1.8202,1.1934;.8608,-.3204,2.1503;2.9615,-.5641,-1.359;1.0268,-1.7192,-1.378;.8926,-.1395,-2.189;2.8511,1.5687,.252;.7189,1.9432,.9358;.918,2.0181,-.8278;2.8745,.0359,.0623;3.3438,-.4952,2.1966;3.2829,-1.8956,1.1001;3.5124,-1.5142,-1.4349;3.3744,.1269,-2.1096;3.1995,1.8992,1.2425;3.399,2.1455,-.5088; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0347892981 18 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:1;2;3;4;5;8;11;18;19;20;21;22;25;28;31;6;7;9;10;12;13;14;15;16;17;23;24;26;27;29;30;32;33;34;35;36;37/rA:37nC0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3898,-.0541,-.2106;-1.827,-1.4425,-.5967;-1.9049,.1307,1.2133;-1.888,.9407,-.9809;-3.3314,-1.1953,-.1232;-1.7679,-1.6464,-1.6742;-1.3409,-2.2611,-.0442;-3.3338,.1712,.6724;-1.5729,1.0625,1.6921;-1.6871,-.7201,1.8754;-3.1545,1.4167,-.2641;-1.8688,.878,-2.0744;-4.0087,-1.1662,-.9908;-3.6761,-2.0013,.5427;-4.1661,.2391,1.393;-3.1054,2.3479,.3295;-3.9603,1.547,-1.0044;1.3536,.0043,.001;1.3065,-.849,1.2879;1.4125,-.6815,-1.3807;1.3075,1.5431,.0922;2.8693,-.8968,1.2962;.8,-1.8215,1.1893;.8666,-.3234,2.1487;2.9719,-.5664,-1.357;1.0328,-1.7144,-1.3787;.9044,-.1343,-2.1887;2.8633,1.5685,.251;.7321,1.9431,.9407;.927,2.0195,-.8231;2.8889,.0354,.0637;3.3507,-.4927,2.1997;3.2932,-1.8943,1.1044;3.5195,-1.5181,-1.4327;3.3866,.1233,-2.1076;3.214,1.9004,1.2402;3.4087,2.1443,-.5121; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0346082252 19 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:1;2;3;4;5;8;11;18;19;20;21;22;25;28;31;6;7;9;10;12;13;14;15;16;17;23;24;26;27;29;30;32;33;34;35;36;37/rA:37nC0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4021,-.054,-.2153;-1.8403,-1.4428,-.599;-1.9128,.1317,1.21;-1.9047,.941,-.9839;-3.3435,-1.1963,-.1207;-1.7847,-1.6479,-1.6768;-1.3513,-2.2604,-.0474;-3.344,.1705,.6744;-1.5802,1.0647,1.6866;-1.691,-.7179,1.8725;-3.1691,1.4158,-.2635;-1.8857,.8815,-2.0764;-4.0233,-1.1674,-.9864;-3.686,-2.0023,.5464;-4.1735,.2381,1.3981;-3.1192,2.3471,.3285;-3.9764,1.5442,-1.0016;1.367,.0052,.0017;1.3156,-.85,1.2873;1.4226,-.6789,-1.3811;1.3193,1.5441,.0951;2.8789,-.8959,1.2986;.8106,-1.823,1.1849;.8724,-.3271,2.1482;2.9828,-.5689,-1.3553;1.0386,-1.7104,-1.3819;.9173,-.1278,-2.1885;2.8758,1.5685,.2503;.7469,1.9425,.9465;.9362,2.0232,-.8179;2.8982,.0348,.0647;3.3577,-.4896,2.2025;3.3043,-1.8932,1.1094;3.5271,-1.5228,-1.4287;3.401,.1183,-2.1064;3.2289,1.9018,1.2382;3.4197,2.1425,-.5151; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0344254528 20 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:1;2;3;4;5;8;11;18;19;20;21;22;25;28;31;6;7;9;10;12;13;14;15;16;17;23;24;26;27;29;30;32;33;34;35;36;37/rA:37nC0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4133,-.0528,-.2204;-1.8536,-1.4422,-.6019;-1.9202,.1328,1.2066;-1.9219,.9399,-.9882;-3.3554,-1.197,-.1179;-1.8019,-1.6478,-1.6797;-1.3623,-2.2594,-.052;-3.3537,.1697,.6767;-1.5872,1.0662,1.682;-1.6951,-.7163,1.8687;-3.1837,1.4147,-.2623;-1.9103,.8771,-2.0817;-4.0386,-1.1691,-.9809;-3.6944,-2.0033,.5507;-4.1804,.2372,1.4036;-3.1299,2.3461,.3304;-3.9951,1.5441,-.9963;1.3761,.0061,.0024;1.3249,-.8512,1.2865;1.433,-.6757,-1.3813;1.3311,1.5449,.0985;2.8884,-.8948,1.3012;.8222,-1.8249,1.1805;.8785,-.3312,2.1475;2.9937,-.5716,-1.3531;1.0448,-1.7056,-1.3851;.9314,-.1209,-2.1883;2.8882,1.568,.2494;.7621,1.9416,.9531;.9449,2.0265,-.8119;2.9094,.0341,.066;3.3641,-.4853,2.2054;3.3164,-1.8917,1.1153;3.5341,-1.528,-1.4236;3.4164,.1125,-2.1046;3.245,1.9032,1.2354;3.4301,2.1399,-.5192; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0342468669 21 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:1;2;3;4;5;8;11;18;19;20;21;22;25;28;31;6;7;9;10;12;13;14;15;16;17;23;24;26;27;29;30;32;33;34;35;36;37/rA:37nC0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.426,-.0517,-.2256;-1.8667,-1.4419,-.605;-1.9274,.1343,1.2033;-1.9386,.9401,-.9911;-3.3668,-1.1981,-.1144;-1.8198,-1.6477,-1.683;-1.372,-2.2584,-.0569;-3.3633,.1691,.679;-1.5931,1.0685,1.6764;-1.6986,-.714,1.8651;-3.1988,1.4134,-.2621;-1.9267,.8807,-2.0836;-4.054,-1.1717,-.9744;-3.7018,-2.0043,.5562;-4.1872,.2364,1.409;-3.1468,2.3458,.3278;-4.0115,1.5387,-.9947;1.3886,.0069,.003;1.3339,-.8527,1.2855;1.4431,-.6727,-1.382;1.3424,1.5456,.1021;2.8977,-.8937,1.304;.8337,-1.8275,1.1757;.8834,-.3361,2.1466;3.0044,-.5747,-1.3511;1.0502,-1.7009,-1.3895;.9452,-.1137,-2.1885;2.9002,1.5679,.2485;.7764,1.9399,.9598;.9534,2.0302,-.8055;2.9202,.0334,.0673;3.3702,-.4812,2.2085;3.3283,-1.8901,1.1217;3.5406,-1.5336,-1.4187;3.4317,.1059,-2.1032;3.2607,1.9052,1.2324;3.4397,2.1377,-.5233; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0340712788 22 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:1;2;3;4;5;8;11;18;19;20;21;22;25;28;31;6;7;9;10;12;13;14;15;16;17;23;24;26;27;29;30;32;33;34;35;36;37/rA:37nC0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4365,-.05,-.2315;-1.8792,-1.441,-.6079;-1.9337,.1361,1.1992;-1.9567,.9397,-.9965;-3.3775,-1.1992,-.1111;-1.8368,-1.648,-1.6858;-1.3812,-2.2565,-.0614;-3.3722,.1682,.6816;-1.5998,1.071,1.6707;-1.701,-.7114,1.8608;-3.2138,1.4124,-.2605;-1.9544,.8757,-2.0902;-4.0687,-1.1743,-.9679;-3.7084,-2.0055,.5615;-4.1927,.2349,1.4156;-3.157,2.3446,.3308;-4.0321,1.5391,-.9877;1.3973,.0074,.0037;1.3428,-.8549,1.2842;1.4535,-.6689,-1.3826;1.3539,1.546,.1064;2.9068,-.892,1.3072;.8461,-1.8309,1.1695;.8879,-.3423,2.1453;3.0153,-.5782,-1.3482;1.0552,-1.695,-1.3946;.9607,-.1041,-2.1884;2.9124,1.5674,.247;.7926,1.9376,.9685;.9604,2.0337,-.7977;2.9298,.0326,.0688;3.375,-.4752,2.2119;3.3411,-1.8877,1.1292;3.5464,-1.5404,-1.4113;3.4487,.0979,-2.101;3.2776,1.9073,1.2283;3.449,2.1342,-.529; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0339032079 23 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:1;2;3;4;5;8;11;18;19;20;21;22;25;28;31;6;7;9;10;12;13;14;15;16;17;23;24;26;27;29;30;32;33;34;35;36;37/rA:37nC0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4495,-.0478,-.2371;-1.891,-1.44,-.6111;-1.9402,.1385,1.1957;-1.9737,.9403,-.9993;-3.3875,-1.2008,-.1068;-1.8537,-1.6467,-1.6893;-1.3886,-2.2544,-.0671;-3.3811,.1675,.6841;-1.6055,1.0746,1.6647;-1.7027,-.7079,1.857;-3.2295,1.4104,-.2609;-1.9699,.8804,-2.0916;-4.0833,-1.1785,-.96;-3.713,-2.0071,.5686;-4.1987,.2337,1.4212;-3.1767,2.3443,.3262;-4.0482,1.5305,-.9874;1.4096,.0083,.0043;1.3509,-.8574,1.2826;1.463,-.6651,-1.3838;1.3647,1.5466,.111;2.9153,-.8909,1.3105;.8574,-1.8345,1.1625;.891,-.3495,2.1439;3.0255,-.5821,-1.3459;1.059,-1.6889,-1.4002;.975,-.0955,-2.1889;2.924,1.5669,.2456;.8077,1.9356,.977;.9677,2.0382,-.7894;2.9409,.0315,.0702;3.3789,-.4701,2.2158;3.3532,-1.8858,1.1374;3.5512,-1.5474,-1.4057;3.4647,.0895,-2.0992;3.2941,1.9097,1.224;3.4573,2.1313,-.5345; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0337412722 24 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:1;2;3;4;5;8;11;18;19;20;21;22;25;28;31;6;7;9;10;12;13;14;15;16;17;23;24;26;27;29;30;32;33;34;35;36;37/rA:37nC0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4591,-.0453,-.244;-1.9021,-1.4388,-.614;-1.945,.1414,1.1908;-1.9926,.9402,-1.0059;-3.3966,-1.2022,-.1028;-1.8699,-1.6475,-1.6921;-1.3961,-2.2518,-.0714;-3.3887,.1664,.6871;-1.6109,1.0788,1.6574;-1.7024,-.7036,1.8521;-3.2448,1.4093,-.2589;-2.0004,.8749,-2.0998;-4.0967,-1.1821,-.9524;-3.7172,-2.0086,.5747;-4.2024,.2316,1.4289;-3.1863,2.343,.3302;-4.0709,1.5312,-.9786;1.4173,.0084,.0052;1.3591,-.8605,1.2809;1.473,-.6605,-1.3848;1.3759,1.5467,.1164;2.9234,-.889,1.3141;.8704,-1.8391,1.1552;.8941,-.3573,2.1421;3.0358,-.5865,-1.3424;1.0621,-1.6816,-1.4073;.9916,-.0833,-2.1887;2.9359,1.5662,.2438;.8247,1.932,.9878;.9733,2.042,-.7796;2.9491,.0305,.0719;3.3818,-.4629,2.2195;3.366,-1.8827,1.1461;3.5551,-1.5558,-1.3963;3.4825,.0794,-2.0965;3.3118,1.9122,1.2188;3.4653,2.127,-.5416; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 37 37 37 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0335863028 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= 334 334 334 334 334 MxSgAt= 37 MxSgA2= 37. 25 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:1;2;3;4;5;8;11;18;19;20;21;22;25;28;31;6;7;9;10;12;13;14;15;16;17;23;24;26;27;29;30;32;33;34;35;36;37/rA:37nC0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4722,-.0423,-.2503;-1.9127,-1.4371,-.6176;-1.9503,.1447,1.1868;-2.0099,.9411,-1.0091;-3.405,-1.2042,-.0979;-1.8859,-1.6455,-1.6957;-1.4012,-2.2487,-.0777;-3.3966,.1656,.6898;-1.6156,1.0833,1.6505;-1.702,-.6992,1.8475;-3.2607,1.4071,-.2594;-2.0167,.8792,-2.1013;-4.1102,-1.1873,-.9436;-3.7191,-2.0106,.5827;-4.207,.2299,1.435;-3.2062,2.3424,.3252;-4.087,1.522,-.978;1.4293,.0095,.006;1.3666,-.8637,1.279;1.4815,-.6559,-1.3861;1.3862,1.5473,.122;2.9313,-.8877,1.318;.8823,-1.8439,1.1469;.8955,-.3666,2.1407;3.045,-.5915,-1.34;1.0639,-1.6741,-1.4139;1.0059,-.0732,-2.1891;2.947,1.5653,.2418;.8404,1.9295,.9981;.9793,2.0472,-.7693;2.9602,.0288,.0733;3.3843,-.4566,2.2238;3.3783,-1.8805,1.156;3.5575,-1.5644,-1.3901;3.4986,.0691,-2.0946;3.329,1.9145,1.2134;3.4724,2.1231,-.5483; 1 open 1 0 1 -583.882440032649 -583.940460519471 -0.058020486821 -583.996946763363 -0.056486243892 -584.016116435659 -0.019169672296 -584.018828401225 -0.002711965566 -584.020672926675 -0.001844525451 -584.021267899592 -0.000594972916 -584.021526745795 -0.000258846204 -584.021616599167 -0.000089853372 -584.021661329601 -0.000044730434 -584.021678404564 -0.000017074964 -584.021685476786 -0.000007072222 -584.021687356184 -0.000001879398 -584.021695081357 -0.000007725173 -584.021695967982 -0.000000886625 -584.021696027616 -0.000000059634 -584.021696048116 -0.000000020500 -584.021696067374 -0.000000019258 -584.021696076822 -0.000000009448 -584.021696080124 -0.000000003302 -584.021696081260 -0.000000001136 -584.021696081858 -0.000000000599 -584.021696082212 -0.000000000353 -584.021696082369 -0.000000000158 -584.021696082398 -0.000000000029 -584.021696082400 -0.000000000003 -584.021696082403 -0.000000000003 -584.021696082 27 0.5043 5.767660592108e+02 -3.489535165120e+03 1.258459741502e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220993163 LenY= 3220880497 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.5043 Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11132 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 108 vectors produced by pass 0 Test12= 2.96D-14 1.00D-09 XBig12= 1.73D-01 1.41D-01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 2.96D-14 1.00D-09 XBig12= 1.70D-02 4.74D-02. 108 vectors produced by pass 2 Test12= 2.96D-14 1.00D-09 XBig12= 1.00D-03 6.95D-03. 108 vectors produced by pass 3 Test12= 2.96D-14 1.00D-09 XBig12= 1.83D-05 5.40D-04. 108 vectors produced by pass 4 Test12= 2.96D-14 1.00D-09 XBig12= 2.16D-07 6.21D-05. 108 vectors produced by pass 5 Test12= 2.96D-14 1.00D-09 XBig12= 2.22D-09 4.13D-06. 108 vectors produced by pass 6 Test12= 2.96D-14 1.00D-09 XBig12= 2.04D-11 3.39D-07. 54 vectors produced by pass 7 Test12= 2.96D-14 1.00D-09 XBig12= 1.84D-13 3.00D-08. 7 vectors produced by pass 8 Test12= 2.96D-14 1.00D-09 XBig12= 1.58D-15 3.17D-09. 1 vectors produced by pass 9 Test12= 2.96D-14 1.00D-09 XBig12= 1.25D-16 1.69D-09. InvSVY: IOpt=1 It= 1 EMax= 7.37D-16 Solved reduced A of dimension 818 with 114 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 220.029 -10.709 167.267 8.779 -5.416 163.382 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 C C C C C H H C H H C H H H H H H C C C C C H H C H H C H H C H H H H H H 13 13 13 13 13 1 1 13 1 1 13 1 1 1 1 1 1 13 13 13 13 13 1 1 13 1 1 13 1 1 13 1 1 1 1 1 1 0.23385 -0.06381 -0.00100 -0.17917 0.02984 0.00040 -0.00049 0.01915 0.00111 0.00041 0.04123 0.00657 -0.00035 0.00067 0.00002 -0.01307 -0.00456 -0.01341 0.06867 0.07673 0.07596 -0.02816 0.00001 -0.00030 -0.02711 -0.00030 -0.00008 -0.02520 0.00003 -0.00052 0.12657 0.00130 0.00102 0.00127 0.00097 0.00094 0.00122 131.44767 -35.87012 -0.56406 -100.71042 16.77125 0.88678 -1.10390 10.76684 2.47363 0.92491 23.17554 14.67446 -0.78446 1.50534 0.03569 -29.21740 -10.18136 -7.54047 38.60006 43.12895 42.69818 -15.83084 0.01924 -0.67152 -15.24025 -0.67201 -0.18062 -14.16421 0.07042 -1.15466 71.14678 2.89829 2.27218 2.84322 2.17553 2.09987 2.72867 46.90380 -12.79935 -0.20127 -35.93598 5.98440 0.31642 -0.39390 3.84188 0.88265 0.33003 8.26961 5.23621 -0.27991 0.53714 0.01274 -10.42550 -3.63296 -2.69063 13.77346 15.38948 15.23577 -5.64884 0.00686 -0.23962 -5.43810 -0.23979 -0.06445 -5.05414 0.02513 -0.41201 25.38694 1.03418 0.81077 1.01453 0.77628 0.74929 0.97366 43.84622 -11.96498 -0.18815 -33.59338 5.59429 0.29580 -0.36822 3.59143 0.82511 0.30852 7.73053 4.89487 -0.26167 0.50213 0.01191 -9.74588 -3.39614 -2.51523 12.87560 14.38627 14.24258 -5.28060 0.00642 -0.22399 -5.08360 -0.22416 -0.06025 -4.72467 0.02349 -0.38515 23.73201 0.96676 0.75792 0.94840 0.72568 0.70044 0.91019 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 0.450962 0.016067 0.002038 -0.019562 0.024833 0.004752 -0.000499 0.023828 0.001892 0.000518 -0.002364 0.026239 0.001063 0.001141 0.001089 -0.001531 -0.006960 -0.156967 0.004331 -0.001022 -0.000376 -0.004570 0.000206 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0.002447 0.003686 -0.004022 -0.001568 0.001332 -0.017629 -0.021177 -0.003104 0.000464 -0.000903 0.004523 0.001558 -0.002753 0.010446 0.013010 -0.016581 -0.000854 0.002232 0.000509 -0.001770 0.002674 0.002401 0.004828 -0.002321 -0.004827 0.019995 -0.000403 -0.000376 -0.000398 0.000118 0.000796 0.001021 0.002080 -0.000255 -0.001702 -0.138181 -0.005612 0.001178 -0.002518 0.008064 -0.002094 -0.002623 0.000482 0.010965 0.002172 -0.000012 0.001788 0.006294 0.000971 -0.012109 -0.019449 0.014259 -0.003658 0.002449 -0.000729 -0.002774 -0.002810 0.000822 0.003704 -0.001349 -0.005817 -0.000685 0.025614 0.000586 0.000747 -0.001454 -0.001115 -0.000537 0.000042 0.010654 -0.002612 0.007819 -0.202672 0.004762 -0.000337 0.003032 0.016916 0.005242 -0.000215 0.000702 -0.009945 0.000336 -0.000556 0.001506 -0.004407 0.000548 0.000805 -0.016945 0.021096 0.002362 -0.000707 -0.000896 0.001824 0.000805 0.001821 -0.002558 0.000521 0.001649 -0.002552 0.001029 -0.002820 -0.004142 0.004289 0.000275 0.003822 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-0.0063 0.0013 0.005 -3.357 0.687 2.671 -1.198 0.245 0.953 -1.12 0.229 0.891 7 H 1 0.1514 0.7504 -0.6434 -0.169 0.661 0.7311 0.9739 -0.002 0.2269 -0.0304 0.0047 0.0257 -4.077 0.627 3.451 -1.455 0.224 1.231 -1.36 0.209 1.151 8 C 13 0.1209 -0.4686 0.8751 0.8735 0.4691 0.1305 -0.4716 0.7486 0.466 -0.0072 7.0E-4 0.0064 -3.835 0.394 3.441 -1.368 0.14 1.228 -1.279 0.131 1.148 9 H 1 -0.3838 0.9137 -0.1332 0.7182 0.3861 0.5789 -0.5804 -0.1266 0.8044 -0.0036 -9.0E-4 0.0044 -1.902 -0.47 2.371 -0.679 -0.168 0.846 -0.634 -0.157 0.791 10 H 1 0.7146 0.6986 -0.0354 0.0352 0.0147 0.9993 -0.6986 0.7153 0.0141 -0.0196 0.0039 0.0157 -2.633 0.529 2.104 -0.94 0.189 0.751 -0.878 0.177 0.702 11 C 13 -0.1151 0.1129 0.9869 0.6423 0.7664 -0.0128 0.7578 -0.6324 0.1608 -0.047 8.0E-4 0.0462 -25.073 0.402 24.671 -8.947 0.143 8.803 -8.363 0.134 8.229 12 H 1 0.4683 0.8686 -0.1618 -0.5944 0.4452 0.6697 0.6538 -0.2175 0.7248 -0.0054 9.0E-4 0.0045 -2.905 0.502 2.403 -1.036 0.179 0.857 -0.969 0.168 0.801 13 H 1 -0.1343 0.6876 0.7136 0.2564 -0.6715 0.6952 0.9572 0.2763 -0.0861 -0.0012 -1.0E-4 0.0013 -0.624 -0.056 0.681 -0.223 -0.02 0.243 -0.208 -0.019 0.227 14 H 1 -0.431 -0.5023 0.7496 -0.2221 0.8642 0.4514 0.8746 -0.028 0.484 -0.0031 0.001 0.0021 -1.64 0.516 1.124 -0.585 0.184 0.401 -0.547 0.172 0.375 15 H 1 0.6478 -0.4272 -0.6308 0.6983 0.0021 0.7158 0.3045 0.9042 -0.2997 -0.0106 0.0049 0.0057 -5.678 2.633 3.045 -2.026 0.939 1.087 -1.894 0.878 1.016 16 H 1 0.9868 -0.1405 -0.0812 0.0471 0.727 -0.685 0.1552 0.6721 0.724 -0.0073 0.0029 0.0043 -3.874 1.573 2.301 -1.382 0.561 0.821 -1.292 0.525 0.768 17 H 1 0.9986 0.0115 0.0511 0.0107 0.9099 -0.4148 -0.0512 0.4148 0.9085 -0.1576 0.0776 0.0801 -21.151 10.408 10.743 -7.547 3.714 3.833 -7.055 3.472 3.584 18 C 13 -0.0039 0.8832 0.4689 0.8063 -0.2746 0.5239 -0.5915 -0.3802 0.7111 -0.0226 -0.0119 0.0344 -3.028 -1.592 4.62 -1.08 -0.568 1.648 -1.01 -0.531 1.541 19 C 13 -0.2047 0.8595 -0.4683 0.8525 -0.0785 -0.5167 0.4809 0.505 0.7167 -0.023 -0.0109 0.0339 -3.09 -1.458 4.548 -1.103 -0.52 1.623 -1.031 -0.486 1.517 20 C 13 0.1696 0.0108 0.9854 0.8676 0.4727 -0.1545 -0.4675 0.8812 0.0709 -0.0227 -0.0088 0.0314 -3.042 -1.175 4.218 -1.086 -0.419 1.505 -1.015 -0.392 1.407 21 C 13 0.958 0.091 -0.2721 0.0119 0.935 0.3545 0.2867 -0.3429 0.8946 -0.0053 0.0013 0.0041 -0.718 0.168 0.549 -0.256 0.06 0.196 -0.239 0.056 0.183 22 C 13 0.1883 0.1134 0.9755 0.8008 -0.5928 -0.0857 0.5686 0.7973 -0.2024 -0.0022 -0.0014 0.0036 -1.188 -0.73 1.919 -0.424 -0.261 0.685 -0.396 -0.244 0.64 23 H 1 -0.4916 0.7288 -0.4765 0.7057 0.6541 0.2723 -0.5101 0.2025 0.8359 -0.0035 -7.0E-4 0.0042 -1.891 -0.373 2.264 -0.675 -0.133 0.808 -0.631 -0.124 0.755 24 H 1 0.9218 0.2299 0.3122 -0.0671 0.8876 -0.4556 -0.3818 0.399 0.8336 -0.005 7.0E-4 0.0043 -0.675 0.092 0.583 -0.241 0.033 0.208 -0.225 0.031 0.194 25 C 13 0.8175 -0.5459 0.1833 -0.3444 -0.2085 0.9154 0.4615 0.8115 0.3584 -0.0027 -0.0016 0.0043 -1.419 -0.866 2.285 -0.506 -0.309 0.815 -0.473 -0.289 0.762 26 H 1 -0.6369 0.676 0.3707 0.6785 0.7198 -0.1468 0.366 -0.158 0.9171 -0.0065 -0.0 0.0065 -3.45 -0.009 3.459 -1.231 -0.003 1.234 -1.151 -0.003 1.154 27 H 1 0.8897 -0.4205 0.1777 -0.1504 0.0976 0.9838 0.4311 0.902 -0.0236 -0.007 0.0013 0.0057 -0.938 0.168 0.77 -0.335 0.06 0.275 -0.313 0.056 0.257 28 C 13 0.6916 0.0346 0.7214 0.5106 0.683 -0.5223 -0.5108 0.7296 0.4547 -0.0079 0.0011 0.0068 -4.216 0.601 3.615 -1.505 0.215 1.29 -1.406 0.201 1.206 29 H 1 0.9638 0.2547 0.0791 -0.1803 0.4036 0.897 -0.1965 0.8788 -0.4349 -0.0123 0.0032 0.0091 -6.572 1.723 4.848 -2.345 0.615 1.73 -2.192 0.575 1.617 30 H 1 -0.0117 0.9138 -0.4061 -0.0469 0.4052 0.913 0.9988 0.0297 0.0381 -0.225 -0.2243 0.4493 -30.192 -30.096 60.288 -10.773 -10.739 21.512 -10.071 -10.039 20.11 31 C 13 0.1873 0.9259 0.328 0.9783 -0.1457 -0.1472 0.0885 -0.3485 0.9331 -0.0032 -0.0023 0.0055 -1.72 -1.22 2.941 -0.614 -0.435 1.049 -0.574 -0.407 0.981 32 H 1 -0.2837 0.5081 0.8132 0.9544 0.2322 0.1879 -0.0933 0.8294 -0.5508 -0.0036 -0.0021 0.0056 -1.909 -1.097 3.006 -0.681 -0.391 1.073 -0.637 -0.366 1.003 33 H 1 -0.4734 0.6394 -0.6059 0.8642 0.4703 -0.1789 -0.1706 0.6083 0.7752 -0.0036 -0.0022 0.0058 -1.913 -1.162 3.075 -0.682 -0.415 1.097 -0.638 -0.388 1.026 34 H 1 -0.214 0.9753 -0.0538 0.9687 0.219 0.1171 -0.126 0.0271 0.9917 -0.0034 -0.0027 0.0061 -1.828 -1.449 3.277 -0.652 -0.517 1.169 -0.61 -0.483 1.093 35 H 1 0.5379 -0.3957 0.7444 0.8413 0.1953 -0.5041 0.0541 0.8974 0.438 -0.004 -0.0022 0.0062 -2.138 -1.158 3.296 -0.763 -0.413 1.176 -0.713 -0.386 1.1 36 H 1 1.94250313e-01 -2.04968024e-01 6.18981776e-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 34 35 36 37 6 6 6 6 6 1 1 6 1 1 6 1 1 1 1 1 1 6 6 6 6 6 1 1 6 1 1 6 1 1 6 1 1 1 1 1 1 0.000000136 -0.000000577 0.000000037 -0.000000082 0.000000385 0.000000416 -0.000000745 0.000000810 -0.000001167 0.000000228 -0.000000400 -0.000001341 0.000000436 -0.000000319 -0.000000296 0.000000396 -0.000001039 0.000000358 0.000000125 -0.000000299 0.000001158 -0.000000240 0.000000846 -0.000000753 -0.000000440 0.000001284 -0.000000894 -0.000000470 0.000001027 0.000000024 0.000000480 -0.000000426 -0.000001222 0.000000620 -0.000001168 -0.000001016 0.000000134 -0.000000504 -0.000000557 -0.000000188 0.000000357 0.000000220 -0.000000214 0.000000812 -0.000001388 -0.000000060 0.000000205 -0.000002247 0.000000032 -0.000000541 -0.000002199 -0.000000220 -0.000000136 0.000000694 0.000000136 0.000000667 0.000000921 -0.000000058 -0.000001105 0.000000588 0.000000222 -0.000000082 -0.000000746 -0.000001310 0.000000929 0.000000674 -0.000000393 0.000000702 0.000001246 -0.000000685 0.000001365 0.000000323 0.000000549 -0.000001275 0.000000752 0.000000564 -0.000000484 0.000001354 0.000000689 -0.000001356 0.000000363 0.000000269 0.000000295 -0.000000154 -0.000000224 0.000000490 -0.000001087 0.000000220 -0.000000479 -0.000000868 0.000000010 0.000000422 0.000001436 -0.000000381 0.000001459 0.000001543 -0.000000127 0.000000135 0.000001932 0.000000349 -0.000000939 0.000001862 0.000000629 -0.000001170 0.000000748 -0.000000424 0.000000604 -0.000000531 0.000000037 -0.000000495 -0.000000178 0.000002247 0.000000807 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 0 1 -583.894047778666 -583.949922878429 -0.055875099763 -584.005640639005 -0.055717760576 -584.020704753088 -0.015064114083 -584.022817665339 -0.002112912250 -584.024007546528 -0.001189881189 -584.024355998101 -0.000348451573 -584.024492823402 -0.000136825301 -584.024529031219 -0.000036207817 -584.024537628438 -0.000008597219 -584.024539030863 -0.000001402425 -584.024559047647 -0.000020016784 -584.024559942751 -0.000000895105 -584.024560012190 -0.000000069439 -584.024560047236 -0.000000035046 -584.024560079086 -0.000000031850 -584.024560098467 -0.000000019381 -584.024560107167 -0.000000008701 -584.024560107922 -0.000000000755 -584.024560108031 -0.000000000109 -584.024560108040 -0.000000000009 -584.024560108 21 0.7312 5.767144930297e+02 -3.489072802782e+03 1.258266865997e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220993163 LenY= 3220880497 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7312 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -583.903903345766 -583.959423860576 -0.055520514810 -584.018811212434 -0.059387351858 -584.030662040988 -0.011850828554 -584.032339916035 -0.001677875048 -584.033218366005 -0.000878449969 -584.033403764795 -0.000185398790 -584.033463202514 -0.000059437719 -584.033479703680 -0.000016501166 -584.033483424313 -0.000003720633 -584.033491660862 -0.000008236550 -584.033492566582 -0.000000905720 -584.033492628400 -0.000000061818 -584.033492659481 -0.000000031081 -584.033492679680 -0.000000020199 -584.033492687000 -0.000000007320 -584.033492689403 -0.000000002403 -584.033492689704 -0.000000000301 -584.033492689776 -0.000000000072 -584.033492689776 -0.000000000001 -584.033492689795 -0.000000000019 -584.033492690 21 0.8747 5.766659781615e+02 -3.488623520319e+03 1.258075205499e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220993163 LenY= 3220880497 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.8747 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -583.912057765015 -583.968428940120 -0.056371175106 -584.033988452217 -0.065559512097 -584.044360465276 -0.010372013058 -584.045939902066 -0.001579436790 -584.046812629295 -0.000872727230 -584.046944411477 -0.000131782182 -584.046975943465 -0.000031531988 -584.046983808896 -0.000007865431 -584.046985443195 -0.000001634299 -584.046994821643 -0.000009378448 -584.046995765232 -0.000000943589 -584.046995822416 -0.000000057184 -584.046995845406 -0.000000022990 -584.046995861310 -0.000000015904 -584.046995866911 -0.000000005601 -584.046995868589 -0.000000001678 -584.046995868772 -0.000000000183 -584.046995868811 -0.000000000039 -584.046995868805 0.000000000006 -584.046995869 20 0.9420 5.766183642896e+02 -3.488270765037e+03 1.257923873068e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220993163 LenY= 3220880497 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9420 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -583.920133412621 -583.977477065386 -0.057343652765 -584.049574915807 -0.072097850421 -584.059932881037 -0.010357965230 -584.061782197114 -0.001849316077 -584.062652716143 -0.000870519029 -584.062757462777 -0.000104746635 -584.062778412792 -0.000020950014 -584.062783156283 -0.000004743492 -584.062786368103 -0.000003211820 -584.062787251408 -0.000000883305 -584.062787295667 -0.000000044259 -584.062787321362 -0.000000025695 -584.062787331311 -0.000000009949 -584.062787333956 -0.000000002645 -584.062787334752 -0.000000000796 -584.062787334880 -0.000000000127 -584.062787334898 -0.000000000018 -584.062787334915 -0.000000000017 -584.062787335 19 0.9729 5.765717646757e+02 -3.488067866794e+03 1.257841613670e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220993163 LenY= 3220880497 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9729 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -583.929281531199 -583.987139683028 -0.057858151829 -584.064580287321 -0.077440604293 -584.075832649330 -0.011252362009 -584.078322935732 -0.002490286402 -584.078987735250 -0.000664799518 -584.079062704159 -0.000074968909 -584.079076435943 -0.000013731784 -584.079079598922 -0.000003162979 -584.079100259890 -0.000020660968 -584.079101133571 -0.000000873682 -584.079101161728 -0.000000028157 -584.079101177877 -0.000000016149 -584.079101180870 -0.000000002994 -584.079101181649 -0.000000000779 -584.079101181909 -0.000000000260 -584.079101181955 -0.000000000046 -584.079101181976 -0.000000000021 -584.079101181971 0.000000000006 -584.079101182 19 0.9884 5.765287037644e+02 -3.488065344457e+03 1.257854579365e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220993163 LenY= 3220880497 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9884 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -583.939602572168 -583.997474230135 -0.057871657967 -584.078702000084 -0.081227769949 -584.091159320312 -0.012457320228 -584.094276103926 -0.003116783615 -584.094739234604 -0.000463130678 -584.094786796653 -0.000047562048 -584.094795130969 -0.000008334316 -584.094806007267 -0.000010876298 -584.094807110441 -0.000001103174 -584.094807185558 -0.000000075117 -584.094807249852 -0.000000064293 -584.094807264297 -0.000000014445 -584.094807267058 -0.000000002761 -584.094807267545 -0.000000000487 -584.094807267606 -0.000000000061 -584.094807267621 -0.000000000014 -584.094807267624 -0.000000000004 -584.094807268 18 0.9966 5.764920274804e+02 -3.488297126047e+03 1.257979707634e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220993163 LenY= 3220880497 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9966 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -583.950777715459 -584.008466585215 -0.057688869756 -584.091789200291 -0.083322615077 -584.105292628240 -0.013503427949 -584.108720884992 -0.003428256752 -584.109129347994 -0.000408463002 -584.109162994761 -0.000033646768 -584.109169577535 -0.000006582774 -584.109195945627 -0.000026368092 -584.109196876447 -0.000000930820 -584.109196914541 -0.000000038094 -584.109196967531 -0.000000052989 -584.109196971646 -0.000000004115 -584.109196972812 -0.000000001166 -584.109196972989 -0.000000000177 -584.109196973017 -0.000000000028 -584.109196973019 -0.000000000002 -584.109196973 17 1.0012 5.764635366732e+02 -3.488805035082e+03 1.258237388696e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220993163 LenY= 3220880497 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0012 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -583.962480556405 -584.020074249575 -0.057593693170 -584.104176626331 -0.084102376757 -584.118007516715 -0.013830890384 -584.121382103526 -0.003374586811 -584.121751429281 -0.000369325755 -584.121779240885 -0.000027811604 -584.121784585826 -0.000005344941 -584.121831353408 -0.000046767582 -584.121832255318 -0.000000901910 -584.121832288884 -0.000000033566 -584.121832337191 -0.000000048307 -584.121832341647 -0.000000004456 -584.121832342534 -0.000000000887 -584.121832342686 -0.000000000152 -584.121832342689 -0.000000000003 -584.121832342695 -0.000000000006 -584.121832343 17 1.0038 5.764454488640e+02 -3.489632501083e+03 1.258648428792e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220993163 LenY= 3220880497 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0038 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -583.974625867722 -584.032409076908 -0.057783209186 -584.115957262166 -0.083548185257 -584.129128023696 -0.013170761531 -584.132086187716 -0.002958164020 -584.132383710411 -0.000297522695 -584.132406162146 -0.000022451735 -584.132410301136 -0.000004138990 -584.132426560913 -0.000016259777 -584.132427383221 -0.000000822308 -584.132427408329 -0.000000025108 -584.132427436966 -0.000000028637 -584.132427439755 -0.000000002789 -584.132427440356 -0.000000000601 -584.132427440476 -0.000000000120 -584.132427440473 0.000000000004 -584.132427440 16 1.0053 5.764402712435e+02 -3.490875225040e+03 1.259259194577e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220993163 LenY= 3220880497 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0053 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -583.988356961534 -584.046401264005 -0.058044302471 -584.126731872816 -0.080330608811 -584.138424284025 -0.011692411209 -584.140653795362 -0.002229511336 -584.140871688511 -0.000217893150 -584.140889060271 -0.000017371760 -584.140892253681 -0.000003193410 -584.140904529374 -0.000012275693 -584.140905296585 -0.000000767211 -584.140905319416 -0.000000022830 -584.140905333472 -0.000000014057 -584.140905335611 -0.000000002138 -584.140905335971 -0.000000000360 -584.140905336042 -0.000000000071 -584.140905336047 -0.000000000005 -584.140905336 16 1.0062 5.764510294988e+02 -3.492635788348e+03 1.260119450102e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220993163 LenY= 3220880497 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0062 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -584.006464495367 -584.063748210305 -0.057283714938 -584.136271269324 -0.072523059019 -584.145751568389 -0.009480299065 -584.147088065649 -0.001336497260 -584.147240086439 -0.000152020790 -584.147253232770 -0.000013146331 -584.147255643249 -0.000002410479 -584.147275279176 -0.000019635927 -584.147276021535 -0.000000742359 -584.147276039573 -0.000000018038 -584.147276047937 -0.000000008364 -584.147276049320 -0.000000001383 -584.147276049558 -0.000000000238 -584.147276049619 -0.000000000062 -584.147276049613 0.000000000007 -584.147276050 16 1.0068 5.764810172038e+02 -3.495072174282e+03 1.261306351840e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220993163 LenY= 3220880497 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0068 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -584.032635050010 -584.085543956056 -0.052908906046 -584.143454549408 -0.057910593352 -584.151010111835 -0.007555562428 -584.151595363493 -0.000585251657 -584.151690983912 -0.000095620419 -584.151700534018 -0.000009550106 -584.151733405881 -0.000032871863 -584.151734292033 -0.000000886152 -584.151734337623 -0.000000045590 -584.151734373834 -0.000000036211 -584.151734377134 -0.000000003300 -584.151734378061 -0.000000000927 -584.151734378181 -0.000000000121 -584.151734378190 -0.000000000009 -584.151734378 15 1.0072 5.765318016894e+02 -3.498314203932e+03 1.262883925916e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220993163 LenY= 3220880497 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0072 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -584.057505318953 -584.103709582653 -0.046204263700 -584.147838956266 -0.044129373613 -584.154222175021 -0.006383218755 -584.154443565734 -0.000221390713 -584.154496364508 -0.000052798773 -584.154503634194 -0.000007269686 -584.154543656226 -0.000040022032 -584.154544511105 -0.000000854879 -584.154544544878 -0.000000033773 -584.154544576920 -0.000000032043 -584.154544578787 -0.000000001867 -584.154544579381 -0.000000000594 -584.154544579475 -0.000000000093 -584.154544579477 -0.000000000003 -584.154544579 15 1.0075 5.766028333213e+02 -3.502470073223e+03 1.264907114114e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220993163 LenY= 3220880497 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0075 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -584.055967394610 -584.103119237773 -0.047151843163 -584.149323162004 -0.046203924230 -584.155704435807 -0.006381273803 -584.155980636782 -0.000276200975 -584.156035603886 -0.000054967104 -584.156042658418 -0.000007054532 -584.156077536302 -0.000034877884 -584.156078397481 -0.000000861179 -584.156078432845 -0.000000035363 -584.156078469677 -0.000000036832 -584.156078471982 -0.000000002305 -584.156078472695 -0.000000000713 -584.156078472780 -0.000000000085 -584.156078472791 -0.000000000012 -584.156078473 15 1.0076 5.766840909479e+02 -3.507367675535e+03 1.267298194547e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220993163 LenY= 3220880497 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0076 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -584.051613487687 -584.100400438492 -0.048786950805 -584.150034487365 -0.049634048873 -584.156464497722 -0.006430010357 -584.156823902422 -0.000359404700 -584.156883368442 -0.000059466020 -584.156890148382 -0.000006779940 -584.156921778696 -0.000031630314 -584.156922654180 -0.000000875484 -584.156922689821 -0.000000035641 -584.156922730475 -0.000000040654 -584.156922733069 -0.000000002594 -584.156922733735 -0.000000000666 -584.156922733823 -0.000000000088 -584.156922733831 -0.000000000009 -584.156922734 15 1.0076 5.767445133844e+02 -3.511609798159e+03 1.269380452421e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220993163 LenY= 3220880497 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0076 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -584.049281798402 -584.098965281575 -0.049683483174 -584.150434841686 -0.051469560111 -584.156938204478 -0.006503362792 -584.157344914314 -0.000406709836 -584.157405918386 -0.000061004072 -584.157412445754 -0.000006527367 -584.157448113663 -0.000035667909 -584.157449031831 -0.000000918168 -584.157449065934 -0.000000034104 -584.157449106361 -0.000000040427 -584.157449109116 -0.000000002755 -584.157449109741 -0.000000000625 -584.157449109826 -0.000000000085 -584.157449109843 -0.000000000017 -584.157449110 15 1.0076 5.767789271794e+02 -3.514583047919e+03 1.270847255966e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220993163 LenY= 3220880497 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0076 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -584.060201915011 -584.106480354153 -0.046278439142 -584.151389622352 -0.044909268199 -584.157329258940 -0.005939636588 -584.157566382736 -0.000237123796 -584.157612633614 -0.000046250877 -584.157618162778 -0.000005529164 -584.157656860109 -0.000038697331 -584.157657787378 -0.000000927269 -584.157657815139 -0.000000027761 -584.157657850894 -0.000000035755 -584.157657852971 -0.000000002077 -584.157657853479 -0.000000000508 -584.157657853553 -0.000000000073 -584.157657853569 -0.000000000017 -584.157657854 15 1.0074 5.768175484277e+02 -3.517015572838e+03 1.272039406929e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220993163 LenY= 3220880497 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0074 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -584.027199655879 -584.082534067775 -0.055334411896 -584.148271461489 -0.065737393713 -584.156158609915 -0.007887148427 -584.157102056434 -0.000943446518 -584.157183613389 -0.000081556955 -584.157191710653 -0.000008097264 -584.157229622475 -0.000037911822 -584.157230662263 -0.000001039789 -584.157230708116 -0.000000045853 -584.157230750910 -0.000000042794 -584.157230755397 -0.000000004487 -584.157230756226 -0.000000000828 -584.157230756332 -0.000000000106 -584.157230756352 -0.000000000020 -584.157230756 15 1.0079 5.767858384774e+02 -3.516789453526e+03 1.271949358624e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220993163 LenY= 3220880497 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0079 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -584.055177847698 -584.103166619434 -0.047988771736 -584.151444511787 -0.048277892353 -584.157514868641 -0.006070356854 -584.157829809409 -0.000314940768 -584.157883186553 -0.000053377145 -584.157888985279 -0.000005798725 -584.157932519550 -0.000043534271 -584.157933480450 -0.000000960901 -584.157933510429 -0.000000029979 -584.157933544895 -0.000000034466 -584.157933547337 -0.000000002442 -584.157933547895 -0.000000000559 -584.157933547970 -0.000000000075 -584.157933547975 -0.000000000005 -584.157933548 15 1.0076 5.768140371921e+02 -3.517444261131e+03 1.272257100869e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220993163 LenY= 3220880497 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0076 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -584.050697913299 -584.100209189693 -0.049511276393 -584.151275887659 -0.051066697966 -584.157608174226 -0.006332286566 -584.157993210216 -0.000385035991 -584.158050781585 -0.000057571369 -584.158056796706 -0.000006015121 -584.158090935401 -0.000034138695 -584.158091893867 -0.000000958466 -584.158091924968 -0.000000031101 -584.158091957750 -0.000000032783 -584.158091960265 -0.000000002514 -584.158091960821 -0.000000000556 -584.158091960928 -0.000000000108 -584.158091960926 0.000000000003 -584.158091961 15 1.0077 5.768176957400e+02 -3.516968559532e+03 1.272016824207e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220993163 LenY= 3220880497 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0077 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -584.045513425725 -584.096410521460 -0.050897095735 -584.150841465265 -0.054430943805 -584.157499108617 -0.006657643351 -584.157994599646 -0.000495491029 -584.158061249733 -0.000066650087 -584.158067880826 -0.000006631094 -584.158109236816 -0.000041355990 -584.158110198799 -0.000000961983 -584.158110234685 -0.000000035886 -584.158110275291 -0.000000040606 -584.158110278368 -0.000000003077 -584.158110279054 -0.000000000687 -584.158110279152 -0.000000000098 -584.158110279171 -0.000000000019 -584.158110279 15 1.0079 5.768086215647e+02 -3.517437390127e+03 1.272256823605e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220993163 LenY= 3220880497 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0079 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -584.049649493073 -584.099498704192 -0.049849211118 -584.151056137723 -0.051557433531 -584.157620804463 -0.006564666740 -584.158022999823 -0.000402195360 -584.158080521723 -0.000057521900 -584.158086415328 -0.000005893605 -584.158111149548 -0.000024734220 -584.158112080552 -0.000000931004 -584.158112109740 -0.000000029188 -584.158112135477 -0.000000025737 -584.158112137934 -0.000000002457 -584.158112138472 -0.000000000538 -584.158112138562 -0.000000000090 -584.158112138551 0.000000000011 -584.158112139 15 1.0079 5.768096933140e+02 -3.517250164060e+03 1.272163057066e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220993163 LenY= 3220880497 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0079 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -584.040640835504 -584.092945496603 -0.052304661099 -584.150702152229 -0.057756655626 -584.157611914531 -0.006909762302 -584.158212693762 -0.000600779231 -584.158282171419 -0.000069477657 -584.158288963600 -0.000006792181 -584.158309615790 -0.000020652190 -584.158310539476 -0.000000923686 -584.158310573547 -0.000000034071 -584.158310609159 -0.000000035613 -584.158310612358 -0.000000003199 -584.158310613019 -0.000000000661 -584.158310613104 -0.000000000085 -584.158310613112 -0.000000000008 -584.158310613 15 1.0081 5.768129792565e+02 -3.517985545112e+03 1.272523513657e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220993163 LenY= 3220880497 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0081 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -584.052416324487 -584.101484986463 -0.049068661976 -584.151735509330 -0.050250522867 -584.157996695664 -0.006261186334 -584.158358160919 -0.000361465255 -584.158414541781 -0.000056380861 -584.158420389070 -0.000005847289 -584.158432224026 -0.000011834956 -584.158433121121 -0.000000897095 -584.158433147752 -0.000000026630 -584.158433175612 -0.000000027860 -584.158433177827 -0.000000002216 -584.158433178317 -0.000000000490 -584.158433178397 -0.000000000080 -584.158433178404 -0.000000000007 -584.158433178 15 1.0080 5.768154550308e+02 -3.517639061795e+03 1.272353642773e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220993163 LenY= 3220880497 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0080 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -584.042309533631 -584.094257540567 -0.051948006936 -584.151220892462 -0.056963351894 -584.157909515536 -0.006688623074 -584.158472908684 -0.000563393148 -584.158539473945 -0.000066565261 -584.158546059722 -0.000006585778 -584.158544989165 0.000001070558 -584.158545892440 -0.000000903275 -584.158545922867 -0.000000030427 -584.158545954481 -0.000000031615 -584.158545957388 -0.000000002906 -584.158545957961 -0.000000000573 -584.158545958048 -0.000000000087 -584.158545958045 0.000000000003 -584.158545958 15 1.0081 5.767957614181e+02 -3.517630341138e+03 1.272355693886e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220993163 LenY= 3220880497 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0081 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -583.872750104940 -583.933794090600 -0.061043985660 -583.996292673675 -0.062498583075 -584.016825404393 -0.020532730718 -584.019849069293 -0.003023664900 -584.022183785752 -0.002334716459 -584.022885758935 -0.000701973183 -584.023244957537 -0.000359198602 -584.023446670389 -0.000201712852 -584.023571407778 -0.000124737390 -584.023626809042 -0.000055401264 -584.023653501605 -0.000026692563 -584.023665822819 -0.000012321214 -584.023671841611 -0.000006018792 -584.023673311082 -0.000001469471 -584.023671109238 0.000002201844 -584.023672065521 -0.000000956283 -584.023672114886 -0.000000049366 -584.023672134205 -0.000000019318 -584.023672155329 -0.000000021125 -584.023672179208 -0.000000023878 -584.023672206505 -0.000000027298 -584.023672228437 -0.000000021932 -584.023672233677 -0.000000005240 -584.023672234166 -0.000000000489 -584.023672234231 -0.000000000065 -584.023672234243 -0.000000000012 -584.023672234245 -0.000000000003 -584.023672234246 -0.000000000001 -584.023672234 29 0.2858 5.768263530739e+02 -3.490055113979e+03 1.258680905322e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220993163 LenY= 3220880497 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.2858 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -583.868117189583 -583.931464074705 -0.063346885122 -584.002385914671 -0.070921839967 -584.020163433781 -0.017777519110 -584.023123447430 -0.002960013649 -584.025504725470 -0.002381278040 -584.026234623160 -0.000729897690 -584.026711056993 -0.000476433833 -584.027077492660 -0.000366435666 -584.027295223122 -0.000217730462 -584.027403484333 -0.000108261211 -584.027476333423 -0.000072849091 -584.027516509826 -0.000040176403 -584.027530938966 -0.000014429139 -584.027533779037 -0.000002840071 -584.027534005337 -0.000000226300 -584.027518435912 0.000015569425 -584.027519410023 -0.000000974112 -584.027519449505 -0.000000039481 -584.027519463543 -0.000000014039 -584.027519478243 -0.000000014700 -584.027519490990 -0.000000012747 -584.027519514648 -0.000000023658 -584.027519560109 -0.000000045462 -584.027519627923 -0.000000067814 -584.027519652655 -0.000000024732 -584.027519654036 -0.000000001382 -584.027519654079 -0.000000000043 -584.027519654086 -0.000000000007 -584.027519654090 -0.000000000004 -584.027519654 30 0.1227 5.768962780864e+02 -3.490441518684e+03 1.258833932900e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220993163 LenY= 3220880497 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.1227 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -583.867586555921 -583.931672436637 -0.064085880716 -584.009802588004 -0.078130151367 -584.023102675907 -0.013300087903 -584.026013751672 -0.002911075765 -584.028275608451 -0.002261856780 -584.029167387537 -0.000891779086 -584.029932839983 -0.000765452446 -584.030475352440 -0.000542512458 -584.030779252912 -0.000303900472 -584.030928042081 -0.000148789169 -584.031059864700 -0.000131822618 -584.031123392388 -0.000063527688 -584.031148316647 -0.000024924260 -584.031161209005 -0.000012892358 -584.031167853425 -0.000006644421 -584.031172334399 -0.000004480974 -584.031176453380 -0.000004118981 -584.031179081178 -0.000002627799 -584.031180392525 -0.000001311346 -584.031162031104 0.000018361421 -584.031162877078 -0.000000845974 -584.031162891356 -0.000000014279 -584.031162894632 -0.000000003275 -584.031162896065 -0.000000001434 -584.031162896940 -0.000000000875 -584.031162897965 -0.000000001025 -584.031162899113 -0.000000001148 -584.031162900874 -0.000000001761 -584.031162907746 -0.000000006872 -584.031162930031 -0.000000022285 -584.031162975980 -0.000000045949 -584.031163020801 -0.000000044821 -584.031163029835 -0.000000009034 -584.031163030610 -0.000000000775 -584.031163030641 -0.000000000031 -584.031163030631 0.000000000010 -584.031163030616 0.000000000015 -584.031163031 38 -0.0000 5.769610335660e+02 -3.490188348254e+03 1.258670518224e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220993163 LenY= 3220880497 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -583.866221562763 -583.930817620429 -0.064596057666 -584.013313133127 -0.082495512698 -584.024350264700 -0.011037131574 -584.027531992052 -0.003181727352 -584.029782730046 -0.002250737994 -584.031010036894 -0.001227306848 -584.032169024145 -0.001158987251 -584.032770281122 -0.000601256977 -584.033125229939 -0.000354948817 -584.033291695724 -0.000166465785 -584.033413876641 -0.000122180917 -584.033460873129 -0.000046996488 -584.033470703280 -0.000009830151 -584.033475015978 -0.000004312698 -584.033476147851 -0.000001131873 -584.033502839113 -0.000026691262 -584.033503727941 -0.000000888828 -584.033503741997 -0.000000014056 -584.033503753828 -0.000000011831 -584.033503757965 -0.000000004138 -584.033503761254 -0.000000003289 -584.033503766420 -0.000000005166 -584.033503776447 -0.000000010027 -584.033503793976 -0.000000017530 -584.033503821418 -0.000000027442 -584.033503834085 -0.000000012667 -584.033503835884 -0.000000001799 -584.033503835958 -0.000000000074 -584.033503835962 -0.000000000004 -584.033503836 30 -0.0000 5.770048059650e+02 -3.488508607522e+03 1.257805027705e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220993163 LenY= 3220880497 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -583.869379483511 -583.933320024115 -0.063940540604 -584.015645799945 -0.082325775830 -584.025872422446 -0.010226622501 -584.029067287371 -0.003194864925 -584.031231741990 -0.002164454619 -584.032523619484 -0.001291877494 -584.033743822108 -0.001220202624 -584.034263528926 -0.000519706818 -584.034577651304 -0.000314122378 -584.034733027623 -0.000155376320 -584.034825224563 -0.000092196940 -584.034884644860 -0.000059420297 -584.034895798140 -0.000011153280 -584.034899220645 -0.000003422505 -584.034899758441 -0.000000537796 -584.034940102068 -0.000040343627 -584.034941006777 -0.000000904709 -584.034941019723 -0.000000012946 -584.034941024406 -0.000000004683 -584.034941025451 -0.000000001046 -584.034941025891 -0.000000000440 -584.034941026341 -0.000000000450 -584.034941026952 -0.000000000611 -584.034941028107 -0.000000001155 -584.034941030941 -0.000000002834 -584.034941034236 -0.000000003295 -584.034941035968 -0.000000001732 -584.034941036163 -0.000000000195 -584.034941036168 -0.000000000004 -584.034941036 30 -0.0000 5.769502753030e+02 -3.484402457465e+03 1.255779676955e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220993163 LenY= 3220880497 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -583.866683523754 -583.931468063334 -0.064784539580 -584.015762082277 -0.084294018943 -584.026088049499 -0.010325967223 -584.029537971282 -0.003449921783 -584.031878973608 -0.002341002326 -584.033413362399 -0.001534388791 -584.034827574946 -0.001414212546 -584.035393347010 -0.000565772064 -584.035750348747 -0.000357001737 -584.035921572987 -0.000171224240 -584.035992157652 -0.000070584666 -584.036012517472 -0.000020359820 -584.036013638321 -0.000001120849 -584.036056785019 -0.000043146698 -584.036057658107 -0.000000873088 -584.036057672474 -0.000000014366 -584.036057679710 -0.000000007236 -584.036057681863 -0.000000002154 -584.036057683199 -0.000000001336 -584.036057684918 -0.000000001719 -584.036057688392 -0.000000003474 -584.036057695423 -0.000000007030 -584.036057702210 -0.000000006787 -584.036057702997 -0.000000000787 -584.036057703048 -0.000000000051 -584.036057703046 0.000000000002 -584.036057703 27 0.0000 5.769906500610e+02 -3.481684930829e+03 1.254402303768e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220993163 LenY= 3220880497 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -583.869426443421 -583.933836731915 -0.064410288494 -584.017378779499 -0.083542047585 -584.027539820011 -0.010161040511 -584.030856726474 -0.003316906463 -584.033087914807 -0.002231188334 -584.034517547150 -0.001429632343 -584.035839247651 -0.001321700500 -584.036381194038 -0.000541946387 -584.036722932613 -0.000341738576 -584.036889842785 -0.000166910171 -584.036966890345 -0.000077047560 -584.037001692949 -0.000034802604 -584.037004628232 -0.000002935283 -584.037005116417 -0.000000488185 -584.037051151221 -0.000046034804 -584.037052048968 -0.000000897747 -584.037052064603 -0.000000015635 -584.037052069345 -0.000000004741 -584.037052071323 -0.000000001978 -584.037052072566 -0.000000001243 -584.037052074171 -0.000000001605 -584.037052077298 -0.000000003127 -584.037052083825 -0.000000006527 -584.037052093661 -0.000000009836 -584.037052096320 -0.000000002659 -584.037052096586 -0.000000000266 -584.037052096603 -0.000000000018 -584.037052096602 0.000000000001 -584.037052097 29 -0.0000 5.769200659883e+02 -3.477326494775e+03 1.252261256881e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220993163 LenY= 3220880497 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -583.868017371168 -583.932864985586 -0.064847614418 -584.017629739722 -0.084764754136 -584.027774727323 -0.010144987601 -584.031315317077 -0.003540589754 -584.033666611696 -0.002351294619 -584.035302503415 -0.001635891719 -584.036779960521 -0.001477457105 -584.037339711782 -0.000559751261 -584.037674142553 -0.000334430771 -584.037836597794 -0.000162455242 -584.037901874804 -0.000065277010 -584.037917812165 -0.000015937361 -584.037917624128 0.000000188036 -584.037958333372 -0.000040709244 -584.037959255403 -0.000000922030 -584.037959270086 -0.000000014684 -584.037959274217 -0.000000004130 -584.037959274848 -0.000000000631 -584.037959275006 -0.000000000158 -584.037959275127 -0.000000000121 -584.037959275229 -0.000000000101 -584.037959275334 -0.000000000106 -584.037959275535 -0.000000000201 -584.037959275845 -0.000000000310 -584.037959276092 -0.000000000246 -584.037959276138 -0.000000000046 -584.037959276138 0.000000000000 -584.037959276 28 0.0000 5.769552312296e+02 -3.474457766649e+03 1.250807813869e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220993163 LenY= 3220880497 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -583.871126422472 -583.935405815241 -0.064279392769 -584.019112257355 -0.083706442113 -584.029036602697 -0.009924345343 -584.032446622800 -0.003410020102 -584.034673996326 -0.002227373526 -584.036195351248 -0.001521354922 -584.037585371820 -0.001390020572 -584.038115739931 -0.000530368110 -584.038449342422 -0.000333602491 -584.038614639082 -0.000165296660 -584.038696722534 -0.000082083452 -584.038724555812 -0.000027833278 -584.038725930000 -0.000001374188 -584.038762965812 -0.000037035812 -584.038763841899 -0.000000876088 -584.038763854300 -0.000000012401 -584.038763860423 -0.000000006123 -584.038763861340 -0.000000000917 -584.038763861693 -0.000000000354 -584.038763862028 -0.000000000335 -584.038763862375 -0.000000000347 -584.038763863023 -0.000000000648 -584.038763864711 -0.000000001688 -584.038763865918 -0.000000001207 -584.038763866112 -0.000000000194 -584.038763866114 -0.000000000002 -584.038763866119 -0.000000000005 -584.038763866 28 0.0000 5.769167024374e+02 -3.470389147129e+03 1.248796941135e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220993163 LenY= 3220880497 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -583.869854171211 -583.934543942944 -0.064689771734 -584.019332672618 -0.084788729673 -584.029286369448 -0.009953696830 -584.032870210012 -0.003583840564 -584.035195325605 -0.002325115593 -584.036863147227 -0.001667821622 -584.038342058564 -0.001478911337 -584.038894197081 -0.000552138517 -584.039239553262 -0.000345356181 -584.039401378013 -0.000161824751 -584.039455652261 -0.000054274248 -584.039468190609 -0.000012538347 -584.039502886294 -0.000034695685 -584.039503801963 -0.000000915669 -584.039503815886 -0.000000013922 -584.039503825497 -0.000000009611 -584.039503826167 -0.000000000670 -584.039503826442 -0.000000000275 -584.039503826547 -0.000000000105 -584.039503826574 -0.000000000027 -584.039503826592 -0.000000000018 -584.039503826612 -0.000000000020 -584.039503826664 -0.000000000052 -584.039503826754 -0.000000000090 -584.039503826797 -0.000000000043 -584.039503826805 -0.000000000008 -584.039503826820 -0.000000000015 -584.039503827 28 -0.0000 5.769266575980e+02 -3.467151129047e+03 1.247172353432e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220993163 LenY= 3220880497 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -583.873111063734 -583.937052862056 -0.063941798322 -584.020628458661 -0.083575596605 -584.030292463169 -0.009664004508 -584.033802855080 -0.003510391910 -584.036029120839 -0.002226265759 -584.037632926971 -0.001603806132 -584.039044644864 -0.001411717893 -584.039559318392 -0.000514673528 -584.039892877378 -0.000333558986 -584.040054442173 -0.000161564795 -584.040117396275 -0.000062954102 -584.040138642957 -0.000021246682 -584.040139117636 -0.000000474678 -584.040169103725 -0.000029986090 -584.040169989851 -0.000000886126 -584.040170004434 -0.000000014583 -584.040170008195 -0.000000003762 -584.040170009511 -0.000000001315 -584.040170010354 -0.000000000843 -584.040170011174 -0.000000000820 -584.040170012886 -0.000000001712 -584.040170016711 -0.000000003825 -584.040170021955 -0.000000005244 -584.040170023195 -0.000000001240 -584.040170023300 -0.000000000105 -584.040170023296 0.000000000004 -584.040170023299 -0.000000000003 -584.040170023 28 -0.0000 5.769062866582e+02 -3.463398647573e+03 1.245309089675e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220993163 LenY= 3220880497 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -583.871500881319 -583.936066920836 -0.064566039518 -584.020843615102 -0.084776694265 -584.030614092195 -0.009770477094 -584.034213857891 -0.003599765696 -584.036498194122 -0.002284336231 -584.038177996543 -0.001679802421 -584.039642549240 -0.001464552698 -584.040167955147 -0.000525405907 -584.040504432886 -0.000336477739 -584.040665077613 -0.000160644727 -584.040723242479 -0.000058164866 -584.040736856808 -0.000013614328 -584.040758065071 -0.000021208263 -584.040758932310 -0.000000867239 -584.040758944678 -0.000000012368 -584.040758956023 -0.000000011345 -584.040758956695 -0.000000000672 -584.040758956967 -0.000000000272 -584.040758957009 -0.000000000042 -584.040758957019 -0.000000000010 -584.040758957029 -0.000000000010 -584.040758957037 -0.000000000008 -584.040758957040 -0.000000000003 -584.040758957047 -0.000000000007 -584.040758957083 -0.000000000035 -584.040758957087 -0.000000000004 -584.040758957095 -0.000000000009 -584.040758957 28 -0.0000 5.769025550957e+02 -3.459961105555e+03 1.243592197026e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220993163 LenY= 3220880497 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -583.876312745122 -583.939426219240 -0.063113474118 -584.021931215342 -0.082504996102 -584.031339534120 -0.009408318777 -584.034938469637 -0.003598935518 -584.037163020514 -0.002224550876 -584.038832498656 -0.001669478142 -584.040207703244 -0.001375204589 -584.040688456185 -0.000480752941 -584.040993891336 -0.000305435151 -584.041145174366 -0.000151283030 -584.041211564387 -0.000066390021 -584.041235121577 -0.000023557190 -584.041236430730 -0.000001309153 -584.041256041077 -0.000019610347 -584.041256899185 -0.000000858108 -584.041256914306 -0.000000015121 -584.041256917656 -0.000000003350 -584.041256919435 -0.000000001779 -584.041256920939 -0.000000001504 -584.041256923017 -0.000000002078 -584.041256928360 -0.000000005343 -584.041256940719 -0.000000012359 -584.041256944247 -0.000000003528 -584.041256944734 -0.000000000487 -584.041256944747 -0.000000000013 -584.041256944746 0.000000000001 -584.041256945 27 -0.0000 5.769008065268e+02 -3.456506707814e+03 1.241868854446e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220993163 LenY= 3220880497 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -583.870770160348 -583.935956250152 -0.065186089804 -584.021698413442 -0.085742163290 -584.031553438268 -0.009855024826 -584.035145334041 -0.003591895773 -584.037403930722 -0.002258596681 -584.039044900324 -0.001640969603 -584.040497774495 -0.001452874171 -584.041043970443 -0.000546195947 -584.041387492845 -0.000343522403 -584.041544513096 -0.000157020251 -584.041608204614 -0.000063691518 -584.041622184280 -0.000013979665 -584.041636964749 -0.000014780469 -584.041637753965 -0.000000789216 -584.041637767170 -0.000000013206 -584.041637777155 -0.000000009984 -584.041637777655 -0.000000000500 -584.041637777863 -0.000000000208 -584.041637777900 -0.000000000038 -584.041637777909 -0.000000000008 -584.041637777916 -0.000000000007 -584.041637778 22 0.0000 5.768741510261e+02 -3.453096266133e+03 1.240175791449e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220993163 LenY= 3220880497 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -583.877740461957 -583.940544023371 -0.062803561414 -584.022679047635 -0.082135024264 -584.032020143845 -0.009341096210 -584.035685584869 -0.003665441024 -584.037922321321 -0.002236736452 -584.039625615154 -0.001703293833 -584.040973900657 -0.001348285503 -584.041443012073 -0.000469111417 -584.041748380121 -0.000305368048 -584.041891261554 -0.000142881433 -584.041955050522 -0.000063788968 -584.041977659789 -0.000022609267 -584.041978893170 -0.000001233381 -584.042005971781 -0.000027078611 -584.042006760967 -0.000000789186 -584.042006774651 -0.000000013684 -584.042006785552 -0.000000010901 -584.042006788948 -0.000000003396 -584.042006791505 -0.000000002557 -584.042006794968 -0.000000003463 -584.042006801363 -0.000000006395 -584.042006814280 -0.000000012917 -584.042006829762 -0.000000015482 -584.042006831753 -0.000000001991 -584.042006831847 -0.000000000094 -584.042006831850 -0.000000000003 -584.042006831860 -0.000000000011 -584.042006832 28 -0.0000 5.768950747753e+02 -3.450509563698e+03 1.238872738671e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220993163 LenY= 3220880497 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -583.874087778722 -583.938310619222 -0.064222840499 -584.022889896449 -0.084579277227 -584.032354846685 -0.009464950236 -584.036002049578 -0.003647202893 -584.038207114881 -0.002205065303 -584.039879605663 -0.001672490782 -584.041312033252 -0.001432427589 -584.041820470492 -0.000508437240 -584.042147948704 -0.000327478213 -584.042299060885 -0.000151112181 -584.042358495733 -0.000059434848 -584.042374899175 -0.000016403441 -584.042375274172 -0.000000374997 -584.042391691654 -0.000016417482 -584.042392410938 -0.000000719284 -584.042392422968 -0.000000012030 -584.042392428423 -0.000000005455 -584.042392430259 -0.000000001835 -584.042392431384 -0.000000001125 -584.042392432812 -0.000000001428 -584.042392435457 -0.000000002645 -584.042392440698 -0.000000005241 -584.042392446916 -0.000000006219 -584.042392447650 -0.000000000734 -584.042392447679 -0.000000000029 -584.042392447686 -0.000000000007 -584.042392448 27 -0.0000 5.768659335167e+02 -3.447301803370e+03 1.237286086726e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220993163 LenY= 3220880497 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -583.878269768231 -583.941099867058 -0.062830098827 -584.023500388696 -0.082400521638 -584.032745180760 -0.009244792065 -584.036452810637 -0.003707629876 -584.038670370468 -0.002217559831 -584.040385725638 -0.001715355170 -584.041745292707 -0.001359567069 -584.042214290226 -0.000468997519 -584.042518445706 -0.000304155481 -584.042662473693 -0.000144027987 -584.042729548147 -0.000067074453 -584.042752049942 -0.000022501796 -584.042752983129 -0.000000933187 -584.042772768739 -0.000019785610 -584.042773535019 -0.000000766280 -584.042773548713 -0.000000013694 -584.042773551767 -0.000000003055 -584.042773553804 -0.000000002036 -584.042773555577 -0.000000001773 -584.042773557907 -0.000000002330 -584.042773565367 -0.000000007459 -584.042773575562 -0.000000010195 -584.042773581803 -0.000000006240 -584.042773582122 -0.000000000319 -584.042773582132 -0.000000000010 -584.042773582151 -0.000000000020 -584.042773582 27 0.0000 5.768765601469e+02 -3.444493478401e+03 1.235877171505e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220993163 LenY= 3220880497 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -583.877327752099 -583.940580856866 -0.063253104767 -584.023782325306 -0.083201468440 -584.033018123653 -0.009235798347 -584.036748073512 -0.003729949859 -584.038955289462 -0.002207215950 -584.040670261274 -0.001714971812 -584.042050964762 -0.001380703488 -584.042528046502 -0.000477081739 -584.042843324449 -0.000315277947 -584.042992693491 -0.000149369042 -584.043054628456 -0.000061934965 -584.043073343860 -0.000018715404 -584.043073595933 -0.000000252073 -584.043095869767 -0.000022273834 -584.043096621210 -0.000000751443 -584.043096633668 -0.000000012459 -584.043096638363 -0.000000004694 -584.043096639714 -0.000000001351 -584.043096640424 -0.000000000710 -584.043096641299 -0.000000000876 -584.043096642678 -0.000000001379 -584.043096645780 -0.000000003102 -584.043096650790 -0.000000005011 -584.043096651658 -0.000000000868 -584.043096651704 -0.000000000046 -584.043096651704 0.000000000000 -584.043096652 27 -0.0000 5.768661788225e+02 -3.441230690456e+03 1.234250663700e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220993163 LenY= 3220880497 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -583.878851154607 -583.941620540611 -0.062769386004 -584.024092717545 -0.082472176935 -584.033269397191 -0.009176679645 -584.037035776867 -0.003766379677 -584.039248292619 -0.002212515752 -584.040982125308 -0.001733832689 -584.042328106733 -0.001345981425 -584.042795071794 -0.000466965061 -584.043111111628 -0.000316039834 -584.043259882905 -0.000148771277 -584.043319249187 -0.000059366282 -584.043342275870 -0.000023026683 -584.043342919940 -0.000000644070 -584.043370966237 -0.000028046297 -584.043371725631 -0.000000759394 -584.043371738266 -0.000000012635 -584.043371742778 -0.000000004512 -584.043371744105 -0.000000001327 -584.043371744849 -0.000000000744 -584.043371745774 -0.000000000925 -584.043371747292 -0.000000001518 -584.043371750889 -0.000000003597 -584.043371756288 -0.000000005399 -584.043371757083 -0.000000000795 -584.043371757119 -0.000000000036 -584.043371757113 0.000000000006 -584.043371757 27 -0.0000 5.768662532295e+02 -3.437997498636e+03 1.232634786871e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220993163 LenY= 3220880497 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -583.879187425384 -583.941928697809 -0.062741272425 -584.024422570668 -0.082493872859 -584.033537727068 -0.009115156400 -584.037308603898 -0.003770876830 -584.039495752036 -0.002187148139 -584.041221772000 -0.001726019964 -584.042561469891 -0.001339697891 -584.043025459726 -0.000463989835 -584.043342775128 -0.000317315402 -584.043489523361 -0.000146748233 -584.043552373440 -0.000062850079 -584.043573816834 -0.000021443394 -584.043574352875 -0.000000536041 -584.043603263024 -0.000028910149 -584.043603981773 -0.000000718748 -584.043603993098 -0.000000011325 -584.043603995573 -0.000000002475 -584.043603996301 -0.000000000728 -584.043603996644 -0.000000000343 -584.043603996996 -0.000000000352 -584.043603997578 -0.000000000582 -584.043603998738 -0.000000001159 -584.043604001381 -0.000000002643 -584.043604002029 -0.000000000648 -584.043604002090 -0.000000000060 -584.043604002098 -0.000000000008 -584.043604002 27 -0.0000 5.768554188550e+02 -3.434730726741e+03 1.231007527032e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220993163 LenY= 3220880497 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -583.879884927669 -583.942390835665 -0.062505907996 -584.024582328436 -0.082191492771 -584.033668352636 -0.009086024200 -584.037481033632 -0.003812680996 -584.039680165085 -0.002199131453 -584.041428660817 -0.001748495732 -584.042763003389 -0.001334342572 -584.043225432198 -0.000462428809 -584.043540077565 -0.000314645367 -584.043681895502 -0.000141817938 -584.043748422925 -0.000066527423 -584.043768561345 -0.000020138420 -584.043769622233 -0.000001060888 -584.043797896043 -0.000028273810 -584.043798566956 -0.000000670913 -584.043798578648 -0.000000011692 -584.043798581793 -0.000000003145 -584.043798583283 -0.000000001490 -584.043798584317 -0.000000001034 -584.043798585542 -0.000000001225 -584.043798588335 -0.000000002794 -584.043798594889 -0.000000006553 -584.043798600187 -0.000000005299 -584.043798600623 -0.000000000435 -584.043798600634 -0.000000000012 -584.043798600633 0.000000000001 -584.043798601 27 0.0000 5.768569574046e+02 -3.431580783690e+03 1.229432033690e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220993163 LenY= 3220880497 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -583.880508159408 -583.942879731690 -0.062371572282 -584.024884089887 -0.082004358197 -584.033902309819 -0.009018219933 -584.037713331417 -0.003811021597 -584.039887967241 -0.002174635824 -584.041624346403 -0.001736379162 -584.042934579219 -0.001310232816 -584.043396858407 -0.000462279188 -584.043705725462 -0.000308867055 -584.043846481853 -0.000140756391 -584.043912880012 -0.000066398159 -584.043935232915 -0.000022352903 -584.043936791947 -0.000001559032 -584.043957349536 -0.000020557589 -584.043958007407 -0.000000657871 -584.043958019810 -0.000000012403 -584.043958023385 -0.000000003575 -584.043958025150 -0.000000001765 -584.043958026317 -0.000000001166 -584.043958027782 -0.000000001466 -584.043958031166 -0.000000003384 -584.043958039016 -0.000000007850 -584.043958046135 -0.000000007119 -584.043958046715 -0.000000000580 -584.043958046744 -0.000000000029 -584.043958046740 0.000000000004 -584.043958047 27 -0.0000 5.768455062893e+02 -3.428493400457e+03 1.227894794427e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220993163 LenY= 3220880497 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -583.880850497117 -583.943075917764 -0.062225420646 -584.024902179375 -0.081826261611 -584.033941055651 -0.009038876277 -584.037802472635 -0.003861416984 -584.040001787931 -0.002199315296 -584.041769066466 -0.001767278535 -584.043084592825 -0.001315526360 -584.043543447671 -0.000458854845 -584.043854709917 -0.000311262247 -584.043993241716 -0.000138531798 -584.044057377335 -0.000064135620 -584.044078860038 -0.000021482703 -584.044080395753 -0.000001535715 -584.044088518529 -0.000008122775 -584.044089221165 -0.000000702637 -584.044089234678 -0.000000013513 -584.044089238570 -0.000000003892 -584.044089240418 -0.000000001847 -584.044089241602 -0.000000001185 -584.044089243114 -0.000000001511 -584.044089246755 -0.000000003641 -584.044089254528 -0.000000007774 -584.044089261808 -0.000000007280 -584.044089262373 -0.000000000565 -584.044089262399 -0.000000000026 -584.044089262404 -0.000000000004 -584.044089262 27 0.0000 5.768508635122e+02 -3.425542353049e+03 1.226416076377e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220993163 LenY= 3220880497 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -583.881532084642 -583.943598364419 -0.062066279777 -584.025164225336 -0.081565860917 -584.034147357196 -0.008983131860 -584.037997165300 -0.003849808104 -584.040169087837 -0.002171922537 -584.041918730670 -0.001749642833 -584.043213758205 -0.001295027535 -584.043662369784 -0.000448611579 -584.043969678728 -0.000307308944 -584.044108555221 -0.000138876493 -584.044174660944 -0.000066105723 -584.044198650960 -0.000023990016 -584.044200628563 -0.000001977603 -584.044193701410 0.000006927153 -584.044194466390 -0.000000764980 -584.044194479974 -0.000000013584 -584.044194484082 -0.000000004108 -584.044194485566 -0.000000001483 -584.044194486322 -0.000000000756 -584.044194487385 -0.000000001063 -584.044194489157 -0.000000001772 -584.044194493412 -0.000000004254 -584.044194500299 -0.000000006887 -584.044194501625 -0.000000001326 -584.044194501713 -0.000000000088 -584.044194501722 -0.000000000010 -584.044194501715 0.000000000007 -584.044194502 28 -0.0000 5.768376692891e+02 -3.422690627165e+03 1.224997498742e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220993163 LenY= 3220880497 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -583.881624415047 -583.943607579097 -0.061983164050 -584.025124595963 -0.081517016866 -584.034116559979 -0.008991964016 -584.038022376317 -0.003905816338 -584.040224853027 -0.002202476710 -584.042014028455 -0.001789175428 -584.043309961049 -0.001295932593 -584.043764483702 -0.000454522653 -584.044076010201 -0.000311526500 -584.044216437495 -0.000140427294 -584.044281926257 -0.000065488762 -584.044303350866 -0.000021424609 -584.044304400679 -0.000001049813 -584.044281668606 0.000022732074 -584.044282374033 -0.000000705427 -584.044282385692 -0.000000011659 -584.044282388935 -0.000000003243 -584.044282389917 -0.000000000982 -584.044282390434 -0.000000000517 -584.044282390999 -0.000000000565 -584.044282391980 -0.000000000980 -584.044282394445 -0.000000002465 -584.044282398738 -0.000000004294 -584.044282399299 -0.000000000560 -584.044282399336 -0.000000000037 -584.044282399335 0.000000000000 -584.044282399 27 -0.0000 5.768454667764e+02 -3.419976608488e+03 1.223635248792e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220993163 LenY= 3220880497 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) 0.000 0.000 0.000 0.000 0.000 0.000 163.141 -6.841 170.180 3.142 -7.531 163.381 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 C C C C C H H C H H C H H H H H H C C C C C H H C H H C H H C H H H H H H 13 13 13 13 13 1 1 13 1 1 13 1 1 1 1 1 1 13 13 13 13 13 1 1 13 1 1 13 1 1 13 1 1 1 1 1 1 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00006 0.00002 -0.00004 0.00002 -0.00003 -0.00003 -0.00000 -0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00000 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