Gaussian 16 27-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 24 24 (5D, 7F) def2SVP 124.0957 0 1 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;21;24;5;6;7;8;9;10;11;12;16;18;19;20;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.485,.5208,-.235;-3.3766,.8016,-.3683;-3.4751,-.6215,.1351;-2.0148,-.6663,.5927;-1.3021,1.4984,.2132;-1.3716,.4099,-1.3182;-3.7032,1.0429,-1.3862;-3.6369,1.5861,.3522;-4.2312,-.8049,.9138;-3.6601,-1.3292,-.6872;-1.9022,-.4416,1.6644;-1.4739,-1.6044,.398;.4372,.2246,-.11;1.247,1.2304,.2997;.9016,-1.0363,-.3903;.8878,2.1241,.8199;2.2898,-1.2786,.1329;.4238,-1.7165,-1.1018;2.7344,-2.1979,-.2711;2.2951,-1.349,1.2397;2.7384,1.063,.123;3.1493,1.772,-.616;3.2117,1.3109,1.0987;3.1254,-.2159,-.2998; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9649646.1.houk_pod_xgold.q/Gau-14492.inp" -scrdir="/work/9649646.1.houk_pod_xgold.q/" nproc=12 mem=24GB #p uwb97xd guess=(mix,always) def2svp irc=(LQA,calcfc,maxpoints=25) 1/10=4,18=10,26=3,38=1,42=25,44=3,45=2,172=1/1,23 2/12=2,17=6,18=5,29=1,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/10=4,18=10,26=3,42=25,44=3,45=2/23(2) 2/29=1/2 99/5=20/99 2/29=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 7/10=1,25=1/1,2,3,16 1/18=10,26=3,42=25,44=3,45=2/23(-8) 2/29=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/5=20,9=1/99 C-TS-cyclohexadiene-O-2-fo_tight_redo_irc 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 12 12 12 12 1 1 1 1 1 1 1 1 12 12 12 1 12 1 1 1 12 1 1 16 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 0 0 0 0 1 1 1 1 1 1 1 1 0 0 0 1 0 1 1 1 0 1 1 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Maximum points per path 25 Step size 0.100 bohr Integration scheme LQA Initial Hessian CalcFC Hessian evaluation All updating Hessian updating method Bofill 0.10000e-02 0.10000e-05 F 24 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. -10.30405 -10.30137 -10.29555 -10.29029 -10.29026 -1.12348 -0.92859 -0.88846 -0.84523 -0.77674 -0.74488 -0.71439 -0.70856 -0.64423 -0.59210 -0.57963 -0.57496 -0.55797 -0.54327 -0.54118 -0.50232 -0.49206 -0.47855 -0.47551 -0.46459 -0.44836 -0.42093 -0.40845 -0.40766 -0.36729 -0.34449 -0.33015 -0.24450 -0.00147 0.12819 0.13207 0.14937 0.15418 0.16527 0.17685 0.18960 0.19846 0.21074 0.21279 0.21936 0.22515 0.23111 0.23756 0.25227 0.25439 0.27714 0.29265 0.31576 0.32264 0.34490 0.36472 0.38096 0.43891 0.47226 0.47796 0.49709 0.50875 0.52110 0.53295 0.54908 0.56342 0.57392 0.58513 0.59583 0.62148 0.62815 0.64491 0.66871 0.67393 0.68540 0.69802 0.70496 0.71427 0.72128 0.72919 0.73171 0.73590 0.74423 0.75030 0.75540 0.75606 0.76163 0.77133 0.77643 0.78487 0.79188 0.80335 0.80614 0.81809 0.82799 0.84261 0.85345 0.89148 0.90280 0.92548 0.95258 0.98188 1.00772 1.04809 1.10492 1.11333 1.13619 1.17460 1.22096 1.28729 1.29919 1.31816 1.35310 1.37988 1.40425 1.41764 1.45002 1.45335 1.50280 1.52357 1.54436 1.56891 1.63171 1.64976 1.66542 1.69426 1.73984 1.74123 1.76813 1.78158 1.78945 1.79938 1.81768 1.83549 1.84535 1.85019 1.86874 1.87739 1.88383 1.88958 1.90373 1.92217 1.92518 1.93737 1.94275 1.94925 1.96497 1.96705 1.97856 1.99705 2.00882 2.03200 2.03725 2.06960 2.07992 2.10424 2.12024 2.14827 2.16844 2.18601 2.21442 2.22868 2.25116 2.28000 2.31095 2.34376 2.34987 2.37856 2.39000 2.40375 2.43942 2.45545 2.46053 2.46887 2.50558 2.51953 2.54027 2.59143 2.62067 2.63614 2.67533 2.73723 2.77008 2.79163 2.79399 2.86385 2.87773 2.89445 2.90646 2.92563 2.95993 2.96803 2.98724 3.02125 3.03372 3.03926 3.09286 3.10711 3.12549 3.17666 3.19991 3.22150 3.30600 3.48170 3.59697 -19.25002 -10.34231 -10.34078 -10.32157 -10.30156 -10.30039 -10.29697 -10.29605 -10.29572 -10.29505 -1.12591 -0.92301 -0.88986 -0.85148 -0.77368 -0.73639 -0.72350 -0.70710 -0.63927 -0.59675 -0.57688 -0.57079 -0.55935 -0.54648 -0.53785 -0.50078 -0.49534 -0.47995 -0.47202 -0.46137 -0.44850 -0.41666 -0.40893 -0.40578 -0.36193 -0.34914 -0.33274 -0.25552 0.00833 0.12218 0.12942 0.14852 0.15639 0.16730 0.17797 0.19044 0.19913 0.21136 0.21793 0.21934 0.22448 0.23432 0.24022 0.25341 0.25486 0.27625 0.29317 0.31590 0.32188 0.34088 0.36336 0.38301 0.43684 0.47447 0.47971 0.49510 0.51210 0.52282 0.53341 0.54438 0.57001 0.57377 0.58843 0.59518 0.61547 0.62529 0.64931 0.66402 0.67580 0.68414 0.69748 0.70490 0.71240 0.71964 0.72871 0.73093 0.73625 0.74594 0.75001 0.75424 0.75433 0.76345 0.77190 0.77797 0.78695 0.79229 0.80504 0.80667 0.81729 0.82873 0.84176 0.85520 0.89207 0.90398 0.92786 0.95263 0.98457 1.01239 1.04856 1.10435 1.11142 1.13332 1.17630 1.22165 1.28759 1.30526 1.32144 1.35263 1.37879 1.40595 1.42052 1.44998 1.45625 1.50130 1.52404 1.54388 1.56516 1.63125 1.65014 1.66696 1.69755 1.73827 1.74258 1.76945 1.78153 1.79100 1.79744 1.81787 1.83777 1.84041 1.85154 1.86814 1.87681 1.88480 1.89108 1.90188 1.91976 1.93062 1.93633 1.94226 1.95095 1.96665 1.96748 1.97937 1.99648 2.00856 2.02935 2.03733 2.06514 2.08708 2.10320 2.11276 2.15539 2.17544 2.18806 2.21015 2.22919 2.25219 2.28259 2.31351 2.34139 2.34569 2.37516 2.38942 2.40449 2.43804 2.45528 2.46472 2.47407 2.49716 2.52547 2.54166 2.58949 2.62161 2.63136 2.67813 2.73555 2.77174 2.79202 2.79831 2.86203 2.87710 2.89473 2.90948 2.92789 2.95899 2.96955 2.98794 3.02073 3.03717 3.04104 3.09385 3.10822 3.12670 3.17502 3.20066 3.22487 3.30504 3.48088 3.59579 -1.8301 0.2676 0.6387 1.9567 -66.4418 -58.1525 -61.6799 0.9602 2.5410 1.6265 -4.3504 3.9389 0.4115 0.9602 2.5410 1.6265 -10.9406 -1.4443 -1.4594 13.0293 5.2479 8.3011 -0.0540 -0.4081 -0.5028 -1.1047 -2349.5021 -405.1295 -147.7996 23.0018 12.9822 -8.2799 11.3766 1.0110 -0.1692 -412.8764 -383.8406 -92.1793 0.9961 -4.1083 -0.5031 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;21;24;5;6;7;8;9;10;11;12;16;18;19;20;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1548,.3918,-.2351;-3.9368,.8368,-.3283;-3.4996,-.5236,.0959;-2.0338,-.5602,.5839;-1.4151,1.4346,.0121;-1.4083,.271,-1.3067;-3.9746,1.1183,-1.3835;-4.0745,1.633,.4098;-4.1554,-.9084,.8965;-3.6048,-1.2177,-.7544;-1.9734,-.2777,1.6485;-1.6564,-1.5918,.5189;.3204,.1847,-.0794;1.1758,1.2154,.2718;.8719,-1.0783,-.3019;.7893,2.1943,.5497;2.3049,-1.2864,.0581;.2585,-1.9264,-.6303;2.7356,-2.1574,-.4564;2.3926,-1.4815,1.1521;2.6644,1.0473,.2209;3.1051,1.8315,-.4192;3.0914,1.2056,1.2383;3.0898,-.1787,-.3075; 0.000000 2.818870 0.000000 2.538843 1.490548 0.000000 1.532868 2.530783 1.545363 0.000000 1.102778 2.613886 2.861289 2.165333 0.000000 1.107718 2.769627 2.640520 2.157865 1.758713 0.000000 3.130131 1.092847 2.260567 3.233372 2.932439 2.703664 0.000000 3.237437 1.094353 2.253920 3.000808 2.696342 3.451089 1.868387 0.000000 3.460444 2.143238 1.104153 2.172602 3.712281 3.713738 3.055950 2.588844 0.000000 2.977050 2.124322 1.102579 2.165971 3.523808 2.710412 2.447357 3.114871 1.767556 0.000000 2.160180 3.000788 2.191056 1.103130 2.433359 3.058361 3.891925 3.098399 2.392604 3.052735 0.000000 2.180599 3.437449 2.171979 1.100454 3.077994 2.620005 4.042036 4.032223 2.618169 2.357440 1.761694 0.000000 1.497782 4.314001 3.889063 2.556731 2.140598 2.121767 4.584665 4.653153 4.709541 4.222518 2.908719 2.724259 0.000000 2.523274 5.161577 4.991454 3.681231 2.613022 3.171842 5.410720 5.268696 5.772548 5.461435 3.747252 3.995342 1.384672 0.000000 2.504718 5.176118 4.424510 3.081615 3.412270 2.833661 5.429907 5.685526 5.170986 4.501714 3.541314 2.707335 1.396097 2.383844 0.000000 2.764819 4.994955 5.097822 3.944348 2.392759 3.460359 5.252601 4.898106 5.847801 5.714061 3.866556 4.507407 2.157261 1.088457 3.382587 0.000000 3.856404 6.604195 5.854497 4.430322 4.609065 4.251525 6.876946 7.024460 6.525390 5.965663 4.674411 3.999621 2.474126 2.753088 1.492040 3.827986 0.000000 2.743744 5.032606 4.076594 2.931840 3.809190 2.839792 5.268467 5.703202 4.780191 3.929744 3.590666 2.258189 2.182769 3.395067 1.097022 4.319073 2.251939 0.000000 4.656516 7.314538 6.469312 5.136196 5.509078 4.877697 7.524392 7.841897 7.132754 6.416582 5.489856 4.534358 3.385449 3.786752 2.159067 4.872132 1.099554 2.493902 0.000000 4.244754 6.901230 6.062275 4.556814 4.929618 4.854219 7.330037 7.216280 6.577978 6.298656 4.555997 4.099659 2.930351 3.086907 2.142219 4.055204 1.114728 2.815929 1.778190 0.000000 3.901764 6.627321 6.362243 4.978789 4.103096 4.418401 6.830461 6.766952 7.126732 6.736766 5.030133 5.071722 2.515635 1.498931 2.829176 2.222539 2.366764 3.918624 3.276260 2.708437 0.000000 4.500336 7.112355 7.030903 5.756201 4.557972 4.857233 7.180552 7.230018 7.870968 7.377836 5.874884 5.938861 3.252948 2.139871 3.669810 2.536353 3.254078 4.719035 4.006151 3.735266 1.104013 0.000000 4.567670 7.210129 6.909204 5.460207 4.675923 5.253300 7.537253 7.226346 7.556587 7.394766 5.293434 5.557379 3.233719 2.145671 3.537569 2.598360 2.867263 4.618067 3.782640 2.777782 1.114671 1.771713 0.000000 4.283405 7.099626 6.610749 5.214517 4.795677 4.629604 7.262631 7.424570 7.380706 6.789490 5.428744 5.020543 2.802470 2.437736 2.393385 3.414376 1.405956 3.342912 2.015709 2.076954 1.401099 2.013318 2.074949 0.000000 3.7008936 0.5895753 0.5326945 Grimme-D2 -0.0145730317 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 220 220 220 220 220 MxSgAt= 24 MxSgA2= 24. 0 forward 124.0957 0 1 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;21;24;5;6;7;8;9;10;11;12;16;18;19;20;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.485,.5208,-.235;-3.3766,.8016,-.3683;-3.4751,-.6215,.1351;-2.0148,-.6663,.5927;-1.3021,1.4984,.2132;-1.3716,.4099,-1.3182;-3.7032,1.0429,-1.3862;-3.6369,1.5861,.3522;-4.2312,-.8049,.9138;-3.6601,-1.3292,-.6872;-1.9022,-.4416,1.6644;-1.4739,-1.6044,.398;.4372,.2246,-.11;1.247,1.2304,.2997;.9016,-1.0363,-.3903;.8878,2.1241,.8199;2.2898,-1.2786,.1329;.4238,-1.7165,-1.1018;2.7344,-2.1979,-.2711;2.2951,-1.349,1.2397;2.7384,1.063,.123;3.1493,1.772,-.616;3.2117,1.3109,1.0987;3.1254,-.2159,-.2998; 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;21;24;5;6;7;8;9;10;11;12;16;18;19;20;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.485,.5208,-.235;-3.3766,.8016,-.3683;-3.4751,-.6215,.1351;-2.0148,-.6663,.5927;-1.3021,1.4984,.2132;-1.3716,.4099,-1.3182;-3.7032,1.0429,-1.3862;-3.6369,1.5861,.3522;-4.2312,-.8049,.9138;-3.6601,-1.3292,-.6872;-1.9022,-.4416,1.6644;-1.4739,-1.6045,.398;.4372,.2246,-.11;1.2471,1.2304,.2997;.9016,-1.0363,-.3903;.8878,2.1241,.8199;2.2898,-1.2786,.1329;.4238,-1.7165,-1.1018;2.7344,-2.1979,-.2711;2.2951,-1.349,1.2397;2.7384,1.063,.123;3.1493,1.7721,-.616;3.2117,1.3109,1.0987;3.1254,-.2159,-.2998; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0145632526 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 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;21;24;5;6;7;8;9;10;11;12;16;18;19;20;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5746,.5294,-.2286;-3.4244,.8031,-.3586;-3.5371,-.6209,.1454;-2.0765,-.6656,.603;-1.3407,1.4933,.2277;-1.4117,.406,-1.3055;-3.7645,1.0439,-1.3735;-3.699,1.5853,.3607;-4.2951,-.8035,.9224;-3.7221,-1.3278,-.6775;-1.9634,-.4401,1.6744;-1.5323,-1.6019,.408;.3891,.2244,-.1002;1.1849,1.2334,.309;.8387,-1.0341,-.3808;.8265,2.1204,.8412;2.2278,-1.2767,.1441;.3681,-1.7073,-1.1037;2.6717,-2.1956,-.2619;2.235,-1.3468,1.2503;2.6775,1.0656,.1306;3.0915,1.7733,-.6075;3.1461,1.313,1.1086;3.0635,-.2138,-.2903; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0145525865 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 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;21;24;5;6;7;8;9;10;11;12;16;18;19;20;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6024,.5359,-.2316;-3.4112,.8026,-.3584;-3.5376,-.6224,.1461;-2.0766,-.667,.6037;-1.3195,1.4837,.232;-1.3912,.4,-1.3;-3.7639,1.0429,-1.3701;-3.6992,1.5822,.3597;-4.2972,-.804,.9216;-3.7226,-1.3287,-.6773;-1.9632,-.4408,1.675;-1.5295,-1.6013,.4083;.4031,.2218,-.1;1.184,1.2344,.3089;.8372,-1.0339,-.3807;.8271,2.1137,.8545;2.2272,-1.2771,.1461;.3747,-1.6994,-1.1161;2.6703,-2.1953,-.2622;2.2365,-1.3467,1.2517;2.6781,1.0661,.1285;3.0957,1.7722,-.6085;3.1413,1.3128,1.109;3.063,-.2138,-.2902; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0145416269 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 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;21;24;5;6;7;8;9;10;11;12;16;18;19;20;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6299,.5422,-.2344;-3.3985,.8021,-.3583;-3.5382,-.6238,.1468;-2.0766,-.6683,.6045;-1.3017,1.4718,.235;-1.3734,.3942,-1.2917;-3.7624,1.042,-1.3668;-3.6985,1.579,.3586;-4.2994,-.804,.9208;-3.7231,-1.3296,-.6771;-1.9631,-.4418,1.6757;-1.5269,-1.6003,.4081;.4181,.2189,-.0997;1.1828,1.2357,.3088;.8355,-1.0337,-.3807;.8279,2.1053,.8703;2.2266,-1.2774,.1483;.3826,-1.6901,-1.1302;2.6686,-2.195,-.2625;2.2381,-1.3465,1.2534;2.6788,1.0666,.126;3.1005,1.771,-.6098;3.1356,1.3127,1.1094;3.0625,-.2138,-.2901; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0145308887 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 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;21;24;5;6;7;8;9;10;11;12;16;18;19;20;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.657,.5484,-.2372;-3.3861,.8015,-.3583;-3.5388,-.6252,.1475;-2.0767,-.6694,.6053;-1.2877,1.4595,.2372;-1.3589,.389,-1.2822;-3.76,1.0413,-1.3637;-3.697,1.5759,.3575;-4.3017,-.8034,.9201;-3.7236,-1.3305,-.6769;-1.963,-.443,1.6765;-1.5245,-1.599,.4072;.4338,.2159,-.0994;1.1817,1.2372,.3087;.8338,-1.0336,-.3808;.8288,2.0951,.8887;2.2259,-1.2779,.1509;.3917,-1.6792,-1.146;2.667,-2.1946,-.2626;2.2396,-1.3463,1.2554;2.6797,1.0673,.1231;3.106,1.7697,-.6113;3.1293,1.3125,1.1097;3.0618,-.2138,-.2899; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0145207864 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 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;21;24;5;6;7;8;9;10;11;12;16;18;19;20;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6836,.5544,-.2397;-3.3742,.801,-.3583;-3.5397,-.6267,.1481;-2.077,-.6705,.6061;-1.2779,1.4475,.2385;-1.3483,.3845,-1.2721;-3.7567,1.0409,-1.3608;-3.6949,1.5727,.3566;-4.3043,-.8024,.9193;-3.7244,-1.3316,-.6767;-1.9629,-.4445,1.6774;-1.5223,-1.5974,.4056;.4503,.2128,-.0991;1.1805,1.2391,.3087;.8321,-1.0337,-.3811;.8299,2.083,.9097;2.2252,-1.2784,.1538;.4022,-1.6668,-1.1635;2.6653,-2.1944,-.2624;2.241,-1.3461,1.2578;2.6807,1.0681,.1197;3.1122,1.7683,-.6132;3.1225,1.3124,1.1098;3.0609,-.2139,-.2898; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0145091476 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 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;21;24;5;6;7;8;9;10;11;12;16;18;19;20;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7114,.5607,-.2423;-3.3623,.8005,-.3584;-3.5408,-.6283,.1488;-2.0774,-.6716,.607;-1.2723,1.4374,.2384;-1.3428,.381,-1.262;-3.753,1.041,-1.3581;-3.6925,1.5696,.3558;-4.3073,-.8011,.9185;-3.7253,-1.3328,-.6764;-1.963,-.4464,1.6784;-1.5206,-1.5958,.4036;.4661,.2102,-.0988;1.1809,1.2418,.3093;.8319,-1.0353,-.3822;.83,2.072,.9278;2.2248,-1.279,.1564;.4107,-1.6559,-1.1782;2.6648,-2.1944,-.2609;2.2411,-1.346,1.2603;2.6818,1.0691,.1167;3.1171,1.7676,-.6153;3.1187,1.3123,1.1091;3.0599,-.2142,-.2895; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0144960830 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 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;21;24;5;6;7;8;9;10;11;12;16;18;19;20;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7391,.567,-.2446;-3.3515,.8,-.3586;-3.5423,-.6301,.1495;-2.0782,-.6726,.608;-1.2707,1.4277,.2368;-1.341,.3778,-1.2515;-3.7482,1.0415,-1.3556;-3.6898,1.5661,.355;-4.3112,-.7992,.9175;-3.7267,-1.3343,-.676;-1.9631,-.4487,1.6797;-1.5187,-1.5936,.4006;.4822,.2076,-.0984;1.182,1.245,.3102;.8325,-1.0375,-.3836;.83,2.0602,.9479;2.2247,-1.2799,.1592;.42,-1.6446,-1.1946;2.6652,-2.1948,-.2583;2.2406,-1.3455,1.263;2.6833,1.0704,.1136;3.1225,1.7665,-.6181;3.1159,1.3127,1.1078;3.0588,-.2146,-.2892; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0144819504 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 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;21;24;5;6;7;8;9;10;11;12;16;18;19;20;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7665,.5731,-.2467;-3.3426,.7995,-.3589;-3.5445,-.632,.1501;-2.0796,-.6733,.609;-1.2744,1.4211,.2339;-1.3455,.3756,-1.2425;-3.7433,1.0429,-1.3539;-3.6878,1.5629,.3545;-4.3156,-.7972,.9166;-3.7287,-1.3362,-.6754;-1.9635,-.4516,1.681;-1.517,-1.5908,.3965;.4994,.205,-.0981;1.1839,1.2487,.3117;.8339,-1.0403,-.3858;.8302,2.0483,.9671;2.2249,-1.2811,.1621;.4293,-1.6342,-1.2098;2.6671,-2.1956,-.2544;2.2392,-1.3449,1.2658;2.6854,1.072,.1104;3.1276,1.7654,-.6216;3.1156,1.3137,1.1056;3.0577,-.2151,-.2889; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0144628658 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 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;21;24;5;6;7;8;9;10;11;12;16;18;19;20;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7916,.5788,-.248;-3.3384,.799,-.3594;-3.5481,-.634,.1507;-2.082,-.6733,.6102;-1.2808,1.4164,.2294;-1.3531,.3731,-1.2337;-3.7387,1.0451,-1.353;-3.6875,1.5596,.3542;-4.322,-.7948,.9155;-3.7319,-1.339,-.6743;-1.9644,-.4553,1.6829;-1.5152,-1.5863,.3906;.5179,.2024,-.0979;1.187,1.2529,.3136;.8367,-1.0437,-.3889;.8311,2.0328,.9928;2.2256,-1.2827,.1657;.4424,-1.621,-1.2307;2.6706,-2.197,-.2479;2.2368,-1.3434,1.2697;2.6884,1.0742,.1066;3.1342,1.7633,-.6275;3.117,1.316,1.102;3.0565,-.2159,-.2884; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0144402709 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 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;21;24;5;6;7;8;9;10;11;12;16;18;19;20;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8152,.5845,-.2488;-3.3395,.7987,-.3597;-3.5531,-.6364,.1511;-2.0857,-.673,.611;-1.296,1.4208,.2233;-1.3709,.3744,-1.231;-3.7407,1.0479,-1.3533;-3.6939,1.5575,.3548;-4.3277,-.7947,.915;-3.7359,-1.3417,-.6737;-1.9662,-.4594,1.6842;-1.5159,-1.5821,.3839;.5381,.1996,-.0977;1.1917,1.2565,.3173;.8413,-1.0468,-.3936;.833,2.0239,1.005;2.2276,-1.2848,.1692;.4505,-1.6158,-1.2393;2.6774,-2.199,-.24;2.2327,-1.3418,1.2728;2.6931,1.0766,.1033;3.1372,1.7617,-.6343;3.1263,1.3195,1.0965;3.0561,-.2169,-.2877; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0144053255 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 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;21;24;5;6;7;8;9;10;11;12;16;18;19;20;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8249,.5869,-.2483;-3.3506,.7984,-.3607;-3.5592,-.6378,.1518;-2.0903,-.6705,.6119;-1.2975,1.4187,.2177;-1.376,.3688,-1.2233;-3.7432,1.0496,-1.3539;-3.7036,1.5528,.3546;-4.3385,-.7926,.9137;-3.7432,-1.347,-.6701;-1.9697,-.4641,1.6868;-1.5143,-1.5729,.3747;.5519,.1981,-.0979;1.1965,1.2595,.319;.8462,-1.0499,-.3972;.8371,1.9954,1.0523;2.2296,-1.2862,.1737;.4779,-1.5917,-1.2801;2.6846,-2.2018,-.2257;2.2282,-1.3368,1.2793;2.6976,1.079,.0986;3.1473,1.755,-.6476;3.1324,1.3268,1.0884;3.0564,-.2183,-.2869; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0143772980 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 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;21;24;5;6;7;8;9;10;11;12;16;18;19;20;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8436,.5923,-.2484;-3.3587,.7977,-.3607;-3.5666,-.6401,.1521;-2.0965,-.669,.612;-1.3098,1.4285,.2132;-1.3906,.3712,-1.2266;-3.7593,1.0485,-1.3546;-3.7212,1.5518,.355;-4.3425,-.7959,.9156;-3.7489,-1.3498,-.6691;-1.9746,-.4657,1.687;-1.5194,-1.5694,.3709;.5687,.1957,-.0979;1.203,1.2598,.3255;.8537,-1.0503,-.4049;.8438,1.9917,1.0485;2.2334,-1.2876,.1772;.485,-1.5925,-1.2765;2.6933,-2.2042,-.215;2.2224,-1.3321,1.2815;2.7043,1.0807,.0954;3.1436,1.7527,-.6575;3.1499,1.3336,1.0797;3.059,-.2201,-.2855; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0143379041 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 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;21;24;5;6;7;8;9;10;11;12;16;18;19;20;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8553,.5967,-.2483;-3.3748,.7966,-.3603;-3.5752,-.6425,.1525;-2.1041,-.6661,.6113;-1.3321,1.437,.2091;-1.4159,.3807,-1.2284;-3.7722,1.0458,-1.3545;-3.7363,1.5495,.3552;-4.3491,-.8015,.9175;-3.7556,-1.3525,-.6689;-1.9815,-.4649,1.6865;-1.5236,-1.564,.3677;.5816,.1949,-.0984;1.2117,1.2596,.3296;.8622,-1.0516,-.4101;.8501,1.9849,1.0626;2.2382,-1.289,.1806;.4967,-1.5897,-1.2886;2.7018,-2.2061,-.2057;2.2193,-1.329,1.2848;2.7118,1.0821,.092;3.1429,1.7501,-.6695;3.167,1.3405,1.0706;3.064,-.222,-.2836; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0142988561 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 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;21;24;5;6;7;8;9;10;11;12;16;18;19;20;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8719,.602,-.2491;-3.389,.7955,-.3596;-3.5841,-.6448,.1531;-2.1118,-.6628,.6105;-1.3301,1.4397,.2092;-1.4105,.3807,-1.2282;-3.7906,1.0418,-1.3533;-3.7579,1.546,.3559;-4.3568,-.8072,.9189;-3.7631,-1.3557,-.6679;-1.9898,-.4621,1.6859;-1.5277,-1.5578,.3656;.5921,.1934,-.0988;1.2197,1.258,.3345;.8708,-1.051,-.4156;.8596,1.9767,1.072;2.2436,-1.2896,.1835;.5105,-1.5848,-1.2974;2.7092,-2.208,-.1973;2.2184,-1.3259,1.2878;2.7194,1.083,.0881;3.1449,1.7454,-.6818;3.1804,1.3484,1.0615;3.0704,-.2239,-.2815; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0142565665 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 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;21;24;5;6;7;8;9;10;11;12;16;18;19;20;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8829,.6062,-.2491;-3.4032,.7942,-.3592;-3.593,-.6473,.1536;-2.1202,-.6594,.6096;-1.3583,1.4466,.2069;-1.44,.3908,-1.2275;-3.8101,1.0383,-1.352;-3.7775,1.5422,.3565;-4.3649,-.8121,.92;-3.7712,-1.3588,-.667;-1.9993,-.4592,1.6852;-1.5318,-1.5514,.363;.6,.1937,-.0997;1.2287,1.2554,.3387;.88,-1.0505,-.4204;.8695,1.9715,1.0803;2.2493,-1.2904,.186;.5234,-1.5822,-1.3062;2.7178,-2.2101,-.1884;2.2174,-1.3227,1.2901;2.727,1.0834,.0847;3.1453,1.7405,-.6937;3.1968,1.3567,1.0517;3.0778,-.226,-.2789; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0142203533 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 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;21;24;5;6;7;8;9;10;11;12;16;18;19;20;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8987,.6116,-.2499;-3.4201,.7925,-.3582;-3.6021,-.6499,.1542;-2.1284,-.656,.6087;-1.362,1.4516,.2066;-1.4432,.3941,-1.2284;-3.8207,1.0361,-1.3519;-3.7893,1.5402,.3576;-4.3712,-.818,.9221;-3.7776,-1.3617,-.6667;-2.007,-.4562,1.6844;-1.5368,-1.5459,.3619;.6073,.193,-.1005;1.2373,1.253,.3425;.8892,-1.0491,-.425;.8784,1.9673,1.0862;2.2558,-1.2909,.1879;.5323,-1.5819,-1.3077;2.7248,-2.2114,-.1835;2.2181,-1.3214,1.2917;2.7351,1.0834,.0812;3.1457,1.738,-.7029;3.2097,1.3623,1.0439;3.0865,-.2281,-.2761; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0141739748 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 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;21;24;5;6;7;8;9;10;11;12;16;18;19;20;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9122,.6157,-.2503;-3.4335,.7917,-.3577;-3.6115,-.6523,.1547;-2.1374,-.6523,.6079;-1.3815,1.456,.2046;-1.4569,.3988,-1.2272;-3.8465,1.0325,-1.3497;-3.8175,1.536,.3592;-4.3797,-.8238,.9232;-3.7856,-1.3647,-.666;-2.0171,-.4523,1.6837;-1.542,-1.5394,.3605;.6135,.1935,-.1011;1.2464,1.2501,.3462;.8986,-1.048,-.4288;.8895,1.9632,1.0906;2.2624,-1.2916,.1896;.5461,-1.578,-1.3191;2.7327,-2.213,-.178;2.2199,-1.3201,1.2932;2.7429,1.0833,.0779;3.1472,1.7333,-.7137;3.2239,1.3695,1.035;3.0955,-.2301,-.2731; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0141363368 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 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;21;24;5;6;7;8;9;10;11;12;16;18;19;20;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.926,.6206,-.2509;-3.4511,.7897,-.3569;-3.6208,-.6548,.1551;-2.1461,-.6487,.6073;-1.3883,1.4612,.2056;-1.4739,.4061,-1.2277;-3.8572,1.0303,-1.3492;-3.8251,1.5336,.36;-4.3874,-.8291,.9244;-3.7926,-1.3676,-.6657;-2.0261,-.4489,1.6831;-1.5467,-1.5335,.3595;.6197,.193,-.1024;1.2551,1.2477,.349;.9081,-1.0461,-.4333;.8988,1.9587,1.0991;2.2693,-1.2921,.1909;.5534,-1.5798,-1.3145;2.7398,-2.2145,-.1741;2.2218,-1.3196,1.2943;2.7509,1.083,.0749;3.1494,1.7296,-.7223;3.236,1.3756,1.028;3.1049,-.2321,-.2699; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0140905126 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 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;21;24;5;6;7;8;9;10;11;12;16;18;19;20;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9405,.6249,-.2517;-3.4646,.7889,-.3554;-3.6302,-.6573,.1555;-2.1551,-.6453,.6065;-1.4121,1.4677,.1997;-1.4821,.4072,-1.2303;-3.8762,1.0277,-1.3472;-3.85,1.5298,.3628;-4.3954,-.8357,.9254;-3.8005,-1.3702,-.6657;-2.0367,-.4442,1.6822;-1.5522,-1.5273,.3588;.6255,.1942,-.1023;1.2638,1.2449,.3522;.9168,-1.0454,-.4359;.9108,1.9564,1.0977;2.2765,-1.2929,.1917;.5672,-1.5761,-1.3281;2.748,-2.2157,-.171;2.225,-1.3199,1.2948;2.7588,1.0827,.072;3.1503,1.7254,-.7318;3.2508,1.3821,1.0193;3.1144,-.234,-.2669; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0140471741 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 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;21;24;5;6;7;8;9;10;11;12;16;18;19;20;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9538,.6288,-.2523;-3.4805,.7876,-.3549;-3.6393,-.6595,.1557;-2.1639,-.6415,.6062;-1.4131,1.4708,.2028;-1.505,.4168,-1.2294;-3.8989,1.0249,-1.3449;-3.8679,1.5258,.364;-4.4033,-.8409,.926;-3.8071,-1.3728,-.6656;-2.0465,-.4398,1.682;-1.557,-1.5214,.3594;.6315,.1929,-.1042;1.2724,1.2431,.354;.9263,-1.0432,-.4399;.9197,1.9505,1.1107;2.2835,-1.2937,.1928;.5757,-1.5757,-1.3243;2.7546,-2.217,-.1687;2.2282,-1.3208,1.2957;2.7666,1.0824,.0692;3.1533,1.7213,-.7398;3.2615,1.3878,1.0127;3.1239,-.236,-.2634; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0140079504 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 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;21;24;5;6;7;8;9;10;11;12;16;18;19;20;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9677,.6335,-.2531;-3.4967,.786,-.3532;-3.6487,-.6621,.156;-2.1729,-.6379,.6054;-1.4376,1.4771,.1962;-1.5091,.4164,-1.2325;-3.9099,1.0233,-1.3434;-3.879,1.5229,.3669;-4.4116,-.8475,.9266;-3.8141,-1.3752,-.666;-2.0569,-.4349,1.6811;-1.5615,-1.515,.3589;.6376,.1947,-.1037;1.2809,1.2405,.3567;.9349,-1.0426,-.4428;.9307,1.9478,1.1088;2.2908,-1.2946,.1931;.5858,-1.5749,-1.3304;2.7623,-2.2185,-.167;2.2317,-1.322,1.2959;2.7746,1.0819,.0666;3.1562,1.7173,-.748;3.2738,1.3936,1.0058;3.1336,-.2379,-.2602; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0139585346 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 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;21;24;5;6;7;8;9;10;11;12;16;18;19;20;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9831,.6371,-.2546;-3.5099,.7851,-.3519;-3.658,-.6645,.1562;-2.1822,-.6341,.6054;-1.4449,1.4824,.1965;-1.5327,.4244,-1.2321;-3.9303,1.0215,-1.3411;-3.9035,1.5188,.37;-4.4196,-.854,.9269;-3.8209,-1.3775,-.6665;-2.0676,-.4295,1.6808;-1.5671,-1.5086,.3598;.6439,.1932,-.1055;1.2894,1.2389,.3583;.9439,-1.0409,-.445;.9405,1.9453,1.1133;2.2982,-1.2955,.1936;.5977,-1.5713,-1.3367;2.7695,-2.2195,-.1663;2.2363,-1.324,1.2959;2.7826,1.0815,.0645;3.1583,1.7136,-.755;3.2862,1.3989,.9991;3.1433,-.2395,-.2567; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0139197666 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 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;21;24;5;6;7;8;9;10;11;12;16;18;19;20;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9956,.6412,-.2546;-3.5277,.7837,-.3513;-3.6672,-.6667,.1562;-2.1911,-.6303,.6051;-1.4659,1.4875,.1927;-1.5379,.4245,-1.2336;-3.9518,1.0197,-1.3387;-3.9152,1.5156,.3718;-4.4279,-.8599,.927;-3.8267,-1.3797,-.6671;-2.0775,-.4251,1.6807;-1.5721,-1.5026,.3603;.6507,.1948,-.1051;1.2982,1.2371,.3593;.953,-1.0402,-.4492;.9493,1.9401,1.1219;2.3055,-1.2968,.1937;.6031,-1.5742,-1.3312;2.7768,-2.221,-.1657;2.24,-1.3261,1.2961;2.7904,1.0812,.0622;3.1633,1.7101,-.7612;3.2954,1.4032,.9942;3.1527,-.2414,-.2534; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0138698196 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 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;21;24;5;6;7;8;9;10;11;12;16;18;19;20;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.011,.6455,-.2566;-3.5412,.7821,-.3493;-3.6766,-.6694,.1563;-2.2005,-.6264,.6049;-1.4737,1.4934,.1925;-1.5604,.4333,-1.2343;-3.9644,1.018,-1.3361;-3.9316,1.5117,.3759;-4.4367,-.8671,.9267;-3.8335,-1.3821,-.6678;-2.0893,-.4189,1.6802;-1.5772,-1.4959,.3609;.6567,.1935,-.1071;1.3063,1.2351,.3622;.9612,-1.0391,-.4496;.9605,1.9424,1.1109;2.313,-1.2977,.1937;.6174,-1.5685,-1.3463;2.7844,-2.2218,-.166;2.246,-1.3289,1.2957;2.7985,1.0807,.0605;3.1666,1.7062,-.768;3.3085,1.4087,.9881;3.1624,-.2428,-.2503; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0138258858 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 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;21;24;5;6;7;8;9;10;11;12;16;18;19;20;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0244,.6489,-.2569;-3.5555,.7814,-.3478;-3.6854,-.6718,.156;-2.2097,-.6227,.6049;-1.4943,1.4982,.1878;-1.5697,.4335,-1.2362;-3.9829,1.0166,-1.3339;-3.957,1.5066,.3792;-4.4448,-.8737,.9261;-3.8394,-1.384,-.6691;-2.1012,-.4124,1.68;-1.5832,-1.4902,.3637;.6627,.1946,-.1067;1.3149,1.234,.3608;.9705,-1.0381,-.4541;.9689,1.9361,1.1288;2.3204,-1.2991,.1939;.6242,-1.5713,-1.3378;2.7921,-2.223,-.1659;2.2504,-1.3318,1.2958;2.8063,1.0801,.0588;3.1707,1.7024,-.7733;3.3187,1.4129,.9829;3.1716,-.2446,-.2467; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0145812752 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 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;21;24;5;6;7;8;9;10;11;12;16;18;19;20;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5184,.5164,-.2225;-3.4517,.8043,-.359;-3.5361,-.6177,.1437;-2.0761,-.6626,.6014;-1.3864,1.5078,.2177;-1.4546,.4181,-1.312;-3.7649,1.0461,-1.38;-3.6978,1.5913,.3626;-4.2904,-.802,.9242;-3.7211,-1.3262,-.6779;-1.964,-.4388,1.6733;-1.5385,-1.6027,.4069;.3623,.2291,-.1008;1.1862,1.2316,.3092;.8414,-1.0342,-.381;.826,2.132,.8176;2.2287,-1.2761,.1407;.3565,-1.7214,-1.0809;2.674,-2.196,-.2613;2.2322,-1.347,1.2479;2.6764,1.0648,.1343;3.084,1.7752,-.6056;3.1544,1.3132,1.1078;3.0643,-.2138,-.2904; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0145882960 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 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;21;24;5;6;7;8;9;10;11;12;16;18;19;20;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4901,.5098,-.2193;-3.4659,.805,-.3593;-3.5355,-.616,.1427;-2.0757,-.661,.6005;-1.4093,1.5123,.212;-1.4755,.4237,-1.3127;-3.765,1.0473,-1.3833;-3.697,1.5943,.3635;-4.2877,-.8012,.9252;-3.7205,-1.3254,-.678;-1.9644,-.4383,1.6729;-1.542,-1.6032,.4064;.3495,.2313,-.101;1.1865,1.2307,.3093;.8424,-1.034,-.3811;.8259,2.1373,.8067;2.2292,-1.2757,.1391;.3512,-1.728,-1.0699;2.6749,-2.1962,-.2612;2.231,-1.347,1.2467;2.6759,1.0643,.136;3.0804,1.776,-.6047;3.1579,1.3133,1.1075;3.0647,-.2138,-.2905; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0145945539 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 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;21;24;5;6;7;8;9;10;11;12;16;18;19;20;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4616,.5031,-.2162;-3.4807,.8057,-.3596;-3.5348,-.614,.1417;-2.0749,-.6592,.5996;-1.4307,1.5129,.2058;-1.4946,.4283,-1.3103;-3.7653,1.0485,-1.3867;-3.6964,1.5974,.3642;-4.2845,-.8005,.9264;-3.7199,-1.3245,-.6781;-1.9648,-.4381,1.6725;-1.5459,-1.6041,.4062;.3374,.2333,-.1012;1.1863,1.2297,.3093;.843,-1.0336,-.3811;.8261,2.1421,.7962;2.2296,-1.2752,.1375;.3464,-1.7344,-1.0589;2.6755,-2.1962,-.2613;2.2299,-1.347,1.2455;2.6753,1.0637,.1376;3.0768,1.7768,-.6038;3.1608,1.3134,1.1072;3.0652,-.2137,-.2905; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0146009081 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 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;21;24;5;6;7;8;9;10;11;12;16;18;19;20;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.433,.4963,-.213;-3.496,.8065,-.36;-3.534,-.6118,.1405;-2.0738,-.6574,.5987;-1.4497,1.5107,.1998;-1.5109,.4319,-1.3059;-3.7661,1.0499,-1.3901;-3.6962,1.6007,.3648;-4.2807,-.8001,.9278;-3.7192,-1.3235,-.6782;-1.9652,-.4381,1.6722;-1.5502,-1.6055,.4066;.3257,.2351,-.1014;1.1857,1.2286,.3092;.8433,-1.0329,-.3812;.8265,2.1467,.7858;2.2299,-1.2746,.1359;.3417,-1.7409,-1.0477;2.6757,-2.1962,-.2616;2.2288,-1.3471,1.2442;2.6747,1.063,.1392;3.0731,1.7775,-.6028;3.1631,1.3135,1.1071;3.0656,-.2136,-.2906; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0146082663 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 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;21;24;5;6;7;8;9;10;11;12;16;18;19;20;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4045,.4894,-.2097;-3.512,.8074,-.3605;-3.5329,-.6092,.1392;-2.0722,-.6554,.5976;-1.4655,1.5062,.194;-1.5239,.434,-1.2999;-3.7672,1.0514,-1.3935;-3.6962,1.6042,.3651;-4.2763,-.8001,.9294;-3.7183,-1.3224,-.6783;-1.9657,-.4382,1.672;-1.5551,-1.6074,.4075;.3147,.2368,-.1015;1.1845,1.2274,.309;.8432,-1.032,-.3812;.8269,2.1514,.7754;2.2301,-1.2739,.1343;.337,-1.7474,-1.036;2.6756,-2.1961,-.2623;2.2278,-1.3471,1.2428;2.6739,1.0623,.1407;3.0693,1.7782,-.6017;3.1649,1.3135,1.1071;3.0662,-.2135,-.2906; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0146174889 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 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;21;24;5;6;7;8;9;10;11;12;16;18;19;20;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3761,.4823,-.2064;-3.5287,.8084,-.361;-3.5315,-.6064,.1378;-2.0701,-.6534,.5965;-1.4777,1.4997,.1888;-1.5332,.4347,-1.2928;-3.7687,1.053,-1.3971;-3.6966,1.608,.3651;-4.2712,-.8003,.9311;-3.7173,-1.3211,-.6783;-1.9662,-.4385,1.6718;-1.5604,-1.61,.4089;.3043,.2382,-.1015;1.183,1.2261,.3087;.8427,-1.0308,-.3811;.8272,2.1559,.7647;2.2303,-1.2731,.1326;.3321,-1.7541,-1.0237;2.6751,-2.1958,-.2634;2.227,-1.3471,1.2413;2.673,1.0614,.1422;3.0653,1.7788,-.6005;3.1661,1.3134,1.1073;3.0668,-.2134,-.2907; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0146293165 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 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;21;24;5;6;7;8;9;10;11;12;16;18;19;20;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3482,.4749,-.203;-3.5462,.8096,-.3615;-3.5299,-.6032,.1363;-2.0675,-.6513,.5954;-1.486,1.4915,.1843;-1.5384,.4338,-1.285;-3.7705,1.0548,-1.4007;-3.6975,1.612,.3647;-4.2652,-.8009,.9329;-3.716,-1.3195,-.6785;-1.9667,-.4388,1.6716;-1.5663,-1.6131,.411;.2948,.2395,-.1014;1.1809,1.2247,.3083;.8419,-1.0294,-.381;.8273,2.1605,.7537;2.2304,-1.272,.1308;.3269,-1.761,-1.0105;2.6742,-2.1954,-.2649;2.2262,-1.3471,1.2396;2.6718,1.0604,.1438;3.0611,1.7795,-.5991;3.1666,1.3132,1.1077;3.0675,-.2132,-.2907; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0146441807 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 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;21;24;5;6;7;8;9;10;11;12;16;18;19;20;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3209,.4674,-.1994;-3.5649,.811,-.3622;-3.5278,-.5996,.1346;-2.0642,-.6492,.5942;-1.4903,1.4823,.1805;-1.5395,.4313,-1.2768;-3.7726,1.0566,-1.4044;-3.6988,1.6164,.3639;-4.2581,-.8017,.935;-3.7144,-1.3174,-.6787;-1.967,-.439,1.6714;-1.5728,-1.6168,.4136;.2866,.2403,-.1012;1.1785,1.2232,.3077;.8408,-1.0278,-.3808;.8271,2.165,.7422;2.2303,-1.2709,.1288;.3212,-1.7681,-.9962;2.6729,-2.1948,-.2669;2.2256,-1.3473,1.2377;2.6703,1.0592,.1454;3.0566,1.7801,-.5974;3.1663,1.3128,1.1085;3.0683,-.2129,-.2907; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0146622020 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 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;21;24;5;6;7;8;9;10;11;12;16;18;19;20;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2949,.4596,-.1959;-3.585,.8126,-.3629;-3.5252,-.5954,.1328;-2.0602,-.6471,.593;-1.4906,1.4723,.1775;-1.5362,.4271,-1.2688;-3.775,1.0586,-1.4083;-3.7007,1.6213,.3626;-4.2499,-.803,.9371;-3.7122,-1.3149,-.6792;-1.9671,-.439,1.6711;-1.5797,-1.621,.4168;.2802,.2406,-.1006;1.1758,1.2217,.3071;.8394,-1.0262,-.3804;.8263,2.1695,.73;2.2301,-1.2695,.1265;.3146,-1.7754,-.9804;2.6712,-2.1941,-.2696;2.2252,-1.3475,1.2355;2.6684,1.058,.1471;3.0519,1.7809,-.5953;3.1652,1.3122,1.1096;3.0691,-.2126,-.2908; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0146827359 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 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;21;24;5;6;7;8;9;10;11;12;16;18;19;20;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2707,.4515,-.1923;-3.6068,.8145,-.3636;-3.522,-.5907,.1307;-2.0555,-.6449,.5918;-1.4873,1.4622,.1751;-1.5292,.4212,-1.2616;-3.7779,1.0606,-1.4123;-3.7036,1.6268,.3607;-4.2403,-.8048,.9394;-3.7093,-1.3117,-.6799;-1.9668,-.4386,1.6707;-1.5871,-1.6257,.4205;.2762,.2402,-.0997;1.1729,1.2203,.3063;.8381,-1.0248,-.3798;.8247,2.1738,.7171;2.2297,-1.2681,.1239;.307,-1.7831,-.9625;2.6692,-2.193,-.2731;2.2249,-1.3481,1.2329;2.6661,1.0567,.149;3.0471,1.7817,-.5926;3.1631,1.3113,1.1113;3.07,-.2121,-.2908; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0147043068 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 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;21;24;5;6;7;8;9;10;11;12;16;18;19;20;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2493,.4435,-.1889;-3.6305,.8168,-.3644;-3.518,-.5853,.1285;-2.0501,-.6427,.5906;-1.4811,1.4526,.1733;-1.519,.4138,-1.2556;-3.7813,1.0626,-1.4163;-3.7081,1.6329,.358;-4.2293,-.8072,.9416;-3.7054,-1.3077,-.6809;-1.9657,-.4377,1.6702;-1.5946,-1.6305,.4244;.2751,.2388,-.0984;1.1702,1.2191,.3054;.837,-1.0238,-.3789;.8221,2.1779,.7035;2.2294,-1.2667,.1208;.298,-1.791,-.9425;2.6672,-2.1918,-.2776;2.2249,-1.3492,1.2298;2.6635,1.0555,.151;3.0425,1.7829,-.5892;3.1599,1.3099,1.1136;3.0709,-.2115,-.2908; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0147246527 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 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;21;24;5;6;7;8;9;10;11;12;16;18;19;20;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2314,.4356,-.1858;-3.6561,.8195,-.3651;-3.5135,-.5793,.1262;-2.0442,-.6404,.5894;-1.4736,1.4442,.1715;-1.5067,.4054,-1.2513;-3.7854,1.0646,-1.4202;-3.7145,1.6395,.3547;-4.2175,-.8102,.9433;-3.7003,-1.3028,-.6825;-1.9636,-.4359,1.6695;-1.6015,-1.6348,.4283;.2769,.2365,-.0966;1.1681,1.2182,.3044;.8364,-1.0237,-.3778;.8185,2.1816,.6895;2.2293,-1.2656,.1173;.2881,-1.7992,-.9202;2.6657,-2.1905,-.2832;2.2255,-1.3511,1.2262;2.6607,1.0544,.1533;3.0384,1.7844,-.585;3.1558,1.3081,1.1167;3.0717,-.2105,-.2908; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0147415945 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 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;21;24;5;6;7;8;9;10;11;12;16;18;19;20;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2168,.4283,-.1836;-3.6831,.8223,-.3656;-3.5085,-.5729,.1239;-2.0383,-.6378,.5883;-1.4652,1.437,.1692;-1.4936,.3963,-1.249;-3.7902,1.0663,-1.4236;-3.7235,1.6463,.3508;-4.2054,-.8139,.9443;-3.6939,-1.2972,-.6845;-1.9605,-.4334,1.6687;-1.6074,-1.6381,.4316;.2807,.2332,-.0943;1.1668,1.2179,.3033;.8367,-1.0249,-.3761;.8142,2.1847,.6761;2.2298,-1.2651,.1133;.2782,-1.8077,-.8966;2.6654,-2.1891,-.2899;2.2271,-1.3544,1.2221;2.658,1.0538,.1559;3.0358,1.7863,-.5798;3.1513,1.3058,1.1206;3.0722,-.2093,-.2908; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0147528685 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 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;21;24;5;6;7;8;9;10;11;12;16;18;19;20;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2052,.4217,-.1823;-3.7111,.8251,-.3658;-3.5034,-.5662,.1216;-2.0328,-.6349,.5874;-1.4588,1.4319,.1655;-1.482,.3874,-1.2484;-3.7962,1.068,-1.4262;-3.7357,1.6529,.3469;-4.1939,-.8182,.9444;-3.6863,-1.2909,-.6872;-1.9567,-.43,1.6678;-1.6127,-1.6403,.4344;.2856,.2292,-.0918;1.1664,1.2179,.302;.8377,-1.0274,-.374;.8099,2.1875,.6633;2.2314,-1.2654,.109;.269,-1.8171,-.872;2.6671,-2.1877,-.298;2.2303,-1.3595,1.2176;2.6558,1.0536,.1588;3.0348,1.7886,-.5735;3.1469,1.3031,1.1255;3.0726,-.2077,-.2908; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0147590729 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 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;21;24;5;6;7;8;9;10;11;12;16;18;19;20;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1956,.4162,-.1823;-3.7396,.8278,-.3656;-3.4989,-.5596,.1196;-2.0281,-.6313,.5866;-1.4487,1.4271,.161;-1.4701,.378,-1.2494;-3.8039,1.0696,-1.4277;-3.752,1.6588,.3435;-4.184,-.8233,.9434;-3.6777,-1.2841,-.6904;-1.9526,-.4255,1.6669;-1.617,-1.6408,.4367;.2904,.2249,-.0892;1.1667,1.2181,.3005;.8396,-1.0311,-.371;.8057,2.1891,.6525;2.2343,-1.2666,.1045;.262,-1.8262,-.8482;2.6709,-2.1862,-.3076;2.2359,-1.3668,1.2129;2.6545,1.0538,.1622;3.0362,1.7914,-.5662;3.1426,1.2999,1.1314;3.0728,-.2057,-.291; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0147560123 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 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;21;24;5;6;7;8;9;10;11;12;16;18;19;20;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1887,.4119,-.1835;-3.7673,.8299,-.3646;-3.4951,-.5532,.1175;-2.0243,-.6269,.5857;-1.4537,1.4272,.1524;-1.4644,.371,-1.2506;-3.813,1.0722,-1.428;-3.771,1.6642,.3414;-4.1744,-.8294,.9422;-3.6688,-1.2768,-.6945;-1.949,-.4202,1.6659;-1.6228,-1.6408,.4385;.2965,.22,-.0867;1.1674,1.2182,.299;.842,-1.0356,-.3672;.8024,2.1928,.6385;2.2388,-1.2685,.0997;.2545,-1.8398,-.8198;2.6766,-2.1845,-.3194;2.2441,-1.3763,1.2074;2.6542,1.0542,.1664;3.0381,1.7951,-.5573;3.1396,1.2957,1.1382;3.0732,-.2033,-.2913; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0147547614 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 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;21;24;5;6;7;8;9;10;11;12;16;18;19;20;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1805,.4086,-.1863;-3.7924,.8317,-.3632;-3.4933,-.5478,.1162;-2.0229,-.6218,.5855;-1.4202,1.4203,.148;-1.439,.3562,-1.2562;-3.827,1.0724,-1.4258;-3.7997,1.6659,.3402;-4.1705,-.8369,.9381;-3.6594,-1.2697,-.6991;-1.9454,-.4105,1.6648;-1.6236,-1.6367,.442;.2974,.2164,-.0851;1.1683,1.2185,.2964;.8445,-1.041,-.3619;.798,2.1884,.6366;2.244,-1.2708,.0954;.2565,-1.8429,-.8049;2.6837,-2.1817,-.3334;2.2572,-1.3888,1.2026;2.654,1.055,.1702;3.0463,1.7982,-.5469;3.1327,1.2904,1.147;3.0733,-.2008,-.292; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0147351415 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 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;21;24;5;6;7;8;9;10;11;12;16;18;19;20;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1784,.4063,-.1897;-3.8141,.8328,-.3607;-3.4919,-.5431,.1141;-2.0211,-.6156,.5845;-1.4423,1.4287,.1296;-1.4508,.3526,-1.2601;-3.8404,1.0761,-1.4244;-3.8278,1.6689,.3423;-4.1635,-.8454,.9361;-3.6509,-1.2623,-.7049;-1.9452,-.4003,1.6632;-1.6309,-1.6352,.4466;.3064,.2108,-.0829;1.1688,1.2181,.2949;.8475,-1.0452,-.3572;.7956,2.1942,.6207;2.2503,-1.2733,.0907;.2475,-1.8635,-.7712;2.6907,-2.1787,-.3498;2.271,-1.4023,1.1962;2.655,1.0549,.1752;3.0502,1.8033,-.5341;3.1296,1.2832,1.1563;3.0743,-.1981,-.2929; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0147188749 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 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;21;24;5;6;7;8;9;10;11;12;16;18;19;20;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.173,.4043,-.1952;-3.8374,.8338,-.3578;-3.4917,-.5388,.1123;-2.0214,-.6083,.5841;-1.4358,1.4262,.1194;-1.4373,.3433,-1.2639;-3.8582,1.0803,-1.4208;-3.8589,1.6685,.3485;-4.1606,-.853,.9321;-3.6441,-1.2561,-.71;-1.9459,-.3885,1.662;-1.6344,-1.6298,.4519;.3063,.2069,-.0819;1.1707,1.2176,.2919;.8511,-1.0521,-.349;.794,2.1955,.6089;2.2586,-1.2762,.0851;.2527,-1.8665,-.7542;2.6989,-2.1766,-.365;2.2864,-1.4148,1.1897;2.6563,1.0549,.1816;3.056,1.8073,-.5213;3.127,1.276,1.1661;3.0761,-.195,-.2944; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0146904968 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 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;21;24;5;6;7;8;9;10;11;12;16;18;19;20;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1717,.4027,-.2011;-3.8572,.8345,-.3535;-3.4928,-.535,.1097;-2.0227,-.6011,.5831;-1.4223,1.423,.1055;-1.4367,.3325,-1.2724;-3.877,1.0857,-1.4157;-3.8975,1.6648,.3559;-4.1584,-.8603,.9276;-3.6389,-1.2499,-.716;-1.9484,-.3739,1.6595;-1.6392,-1.6252,.4595;.3123,.2024,-.0813;1.1718,1.2176,.2892;.8549,-1.0563,-.3421;.7932,2.1932,.6019;2.2666,-1.2783,.0801;.2429,-1.889,-.719;2.706,-2.1737,-.3808;2.3036,-1.4267,1.1832;2.6578,1.0545,.1878;3.0629,1.8109,-.5072;3.1225,1.2675,1.1769;3.0782,-.192,-.2959; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0146727206 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 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;21;24;5;6;7;8;9;10;11;12;16;18;19;20;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1641,.4005,-.2069;-3.8751,.8351,-.35;-3.4939,-.5324,.108;-2.0243,-.5931,.5834;-1.4344,1.436,.0859;-1.4222,.3221,-1.2757;-3.899,1.0902,-1.4106;-3.9356,1.6606,.3643;-4.158,-.8709,.923;-3.6312,-1.2433,-.7229;-1.9511,-.3561,1.6578;-1.641,-1.6183,.4686;.3133,.1987,-.0807;1.1723,1.2165,.2862;.8565,-1.0628,-.3328;.7896,2.1955,.5917;2.2738,-1.2805,.0758;.2605,-1.8801,-.7168;2.713,-2.1695,-.3992;2.3235,-1.441,1.1771;2.659,1.0537,.1933;3.0732,1.8159,-.4904;3.1146,1.2563,1.1894;3.08,-.1893,-.2981; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0146366916 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 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;21;24;5;6;7;8;9;10;11;12;16;18;19;20;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.168,.4,-.2138;-3.8901,.8353,-.3452;-3.4951,-.5301,.1053;-2.0258,-.5854,.5831;-1.4171,1.4267,.0708;-1.4216,.3112,-1.2848;-3.9191,1.0974,-1.4048;-3.9736,1.6557,.3755;-4.1562,-.8794,.9172;-3.6247,-1.2374,-.7299;-1.9567,-.3371,1.6555;-1.6461,-1.6136,.4811;.3162,.195,-.0798;1.1743,1.2161,.2834;.8627,-1.0653,-.3268;.7895,2.2012,.5729;2.2817,-1.2825,.0713;.2508,-1.9035,-.6859;2.7188,-2.1664,-.4142;2.3406,-1.4529,1.1703;2.6605,1.0522,.2002;3.0794,1.8204,-.4731;3.1111,1.2441,1.2009;3.0825,-.187,-.2998; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0146200021 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 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;21;24;5;6;7;8;9;10;11;12;16;18;19;20;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1592,.3965,-.2206;-3.9073,.8361,-.34;-3.4967,-.5278,.1023;-2.0288,-.5767,.5833;-1.4219,1.4335,.0519;-1.4188,.2991,-1.2923;-3.9368,1.1029,-1.3994;-4.0098,1.6486,.3855;-4.1565,-.8882,.9109;-3.6187,-1.2317,-.7372;-1.9614,-.3191,1.6535;-1.6488,-1.6057,.4924;.318,.1914,-.0797;1.1742,1.2163,.2791;.8636,-1.0711,-.3173;.7905,2.1906,.5768;2.2898,-1.2837,.0664;.2553,-1.9053,-.6719;2.7244,-2.1639,-.4278;2.3569,-1.4617,1.1639;2.6618,1.051,.2068;3.0881,1.8232,-.457;3.1043,1.2334,1.2127;3.0851,-.1838,-.3025; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0145889518 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 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;21;24;5;6;7;8;9;10;11;12;16;18;19;20;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1639,.3953,-.2283;-3.9219,.8365,-.3347;-3.498,-.5255,.0993;-2.0309,-.5685,.5832;-1.4178,1.4307,.0347;-1.4062,.2862,-1.2959;-3.9601,1.111,-1.39;-4.0442,1.6416,.3977;-4.1538,-.8985,.9058;-3.6123,-1.2242,-.7456;-1.9674,-.299,1.6509;-1.6551,-1.6008,.5055;.3223,.1876,-.0795;1.1765,1.2143,.2775;.8686,-1.0756,-.3091;.7856,2.2094,.5449;2.2974,-1.2854,.062;.2608,-1.9118,-.6547;2.7305,-2.1607,-.4425;2.3743,-1.4708,1.1574;2.6634,1.049,.2142;3.0932,1.8285,-.4385;3.1,1.2204,1.2249;3.0877,-.181,-.3052; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0145736235 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= 219 219 219 219 219 MxSgAt= 24 MxSgA2= 24. 25 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;21;24;5;6;7;8;9;10;11;12;16;18;19;20;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1548,.3918,-.2351;-3.9368,.8368,-.3283;-3.4996,-.5236,.0959;-2.0338,-.5602,.5839;-1.4151,1.4346,.0121;-1.4083,.271,-1.3067;-3.9746,1.1183,-1.3835;-4.0745,1.633,.4098;-4.1554,-.9084,.8965;-3.6048,-1.2177,-.7544;-1.9734,-.2777,1.6485;-1.6564,-1.5918,.5189;.3204,.1847,-.0794;1.1758,1.2154,.2718;.8719,-1.0783,-.3019;.7893,2.1943,.5497;2.3049,-1.2864,.0581;.2585,-1.9264,-.6303;2.7356,-2.1574,-.4564;2.3926,-1.4815,1.1521;2.6644,1.0473,.2209;3.1051,1.8315,-.4192;3.0914,1.2056,1.2383;3.0898,-.1787,-.3075; 1 open 1 0 1 -425.812155414122 -425.862691244747 -0.050535830626 -425.919058298422 -0.056367053674 -425.931441057265 -0.012382758844 -425.933002760323 -0.001561703058 -425.933961327299 -0.000958566976 -425.934113344629 -0.000152017330 -425.934166416294 -0.000053071665 -425.934196878831 -0.000030462537 -425.934210296880 -0.000013418049 -425.934216199844 -0.000005902964 -425.934217389649 -0.000001189805 -425.934209298368 0.000008091281 -425.934209596302 -0.000000297934 -425.934209641117 -0.000000044815 -425.934209662081 -0.000000020964 -425.934209686355 -0.000000024274 -425.934209698921 -0.000000012566 -425.934209703571 -0.000000004650 -425.934209704588 -0.000000001016 -425.934209704999 -0.000000000411 -425.934209705161 -0.000000000162 -425.934209705177 -0.000000000016 -425.934209705186 -0.000000000008 -425.934209705 24 0.6884 4.212633949267e+02 -2.024372978534e+03 6.589123221660e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.6884 Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7202 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=999035392. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 69 vectors produced by pass 0 Test12= 1.74D-14 1.33D-09 XBig12= 2.62D-01 1.70D-01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.74D-14 1.33D-09 XBig12= 2.02D-02 4.56D-02. 69 vectors produced by pass 2 Test12= 1.74D-14 1.33D-09 XBig12= 9.02D-04 6.00D-03. 69 vectors produced by pass 3 Test12= 1.74D-14 1.33D-09 XBig12= 1.98D-05 6.87D-04. 69 vectors produced by pass 4 Test12= 1.74D-14 1.33D-09 XBig12= 2.17D-07 5.26D-05. 69 vectors produced by pass 5 Test12= 1.74D-14 1.33D-09 XBig12= 2.17D-09 4.25D-06. 69 vectors produced by pass 6 Test12= 1.74D-14 1.33D-09 XBig12= 2.00D-11 3.84D-07. 36 vectors produced by pass 7 Test12= 1.74D-14 1.33D-09 XBig12= 1.38D-13 3.16D-08. 4 vectors produced by pass 8 Test12= 1.74D-14 1.33D-09 XBig12= 8.86D-16 2.80D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 523 with 75 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 164.803 -6.827 119.299 6.953 9.487 91.345 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 C C C C H H H H H H H H C C C H C H H H C H H O 13 13 13 13 1 1 1 1 1 1 1 1 13 13 13 1 13 1 1 1 13 1 1 17 0.02317 0.25152 -0.02634 0.07549 0.02039 0.01747 -0.00515 -0.00563 0.00302 0.00049 -0.00077 0.00025 0.37134 -0.08417 -0.11006 0.00906 0.03343 0.01054 -0.00009 -0.00491 0.03521 -0.00780 -0.01146 -0.03253 13.02174 141.37617 -14.80350 42.43336 45.55990 39.04012 -11.50720 -12.58090 6.75854 1.09294 -1.72910 0.56378 208.73101 -47.31257 -61.86436 20.24490 18.78854 23.54970 -0.20011 -10.97617 19.78886 -17.44258 -25.60711 9.85956 4.64648 50.44653 -5.28226 15.14128 16.25691 13.93049 -4.10605 -4.48918 2.41161 0.38999 -0.61699 0.20117 74.48041 -16.88230 -22.07474 7.22388 6.70422 8.40312 -0.07140 -3.91657 7.06116 -6.22395 -9.13726 3.51814 4.34359 47.15801 -4.93792 14.15425 15.19715 13.02238 -3.83839 -4.19654 2.25441 0.36457 -0.57677 0.18806 69.62517 -15.78177 -20.63573 6.75297 6.26718 7.85533 -0.06675 -3.66126 6.60085 -5.81822 -8.54161 3.28879 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 -0.149110 0.550174 -0.002707 -0.006854 0.004534 0.007542 0.000824 -0.001390 -0.002710 -0.003811 -0.002783 -0.009670 0.287665 0.212608 0.058311 0.022344 0.022638 0.010557 -0.004662 -0.001053 0.024082 -0.002062 -0.002887 -0.148113 0.067862 -0.275505 0.004906 -0.001672 -0.006972 -0.000895 -0.031498 0.002477 0.003152 0.008350 -0.002036 0.008503 -0.269006 0.136414 0.217208 -0.014141 -0.012982 0.008514 0.001306 0.000148 -0.008391 -0.000668 0.001588 0.061066 0.081248 -0.274668 -0.002199 0.008526 0.002437 -0.006647 0.030674 -0.001087 -0.000442 -0.004538 0.004819 0.001167 -0.018660 -0.349022 -0.275519 -0.008203 -0.009656 -0.019071 0.003356 0.000905 -0.015691 0.002730 0.001298 0.087047 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 0.065051 0.043591 0.007102 -0.006603 -0.001004 0.001236 -0.002333 -0.009621 0.002565 0.002208 -0.000723 -0.001679 -0.107997 0.076545 -0.179262 0.022919 0.000620 -0.031910 0.003839 -0.001048 -0.002977 -0.001312 -0.000711 -0.055279 -0.041585 -0.040428 -0.004002 0.014934 -0.000179 -0.000584 0.016226 -0.012214 -0.002035 -0.000293 0.003090 0.003028 0.017266 -0.113773 0.360456 0.008362 0.005646 -0.009974 -0.000261 -0.004799 -0.006047 0.002350 -0.002219 -0.037415 0.008502 -0.000323 -0.003244 -0.029831 -0.001090 0.001309 -0.014761 0.035180 -0.004768 0.000866 -0.003325 -0.001198 -0.104943 0.252404 0.249985 -0.009314 -0.001245 -0.016334 0.002340 0.001931 -0.000291 0.000195 -0.001021 -0.014767 0.9513 -0.2614 0.1636 0.1334 0.827 0.5462 -0.2781 -0.4978 0.8215 -0.1741 0.084 0.0902 -23.368 11.268 12.1 -8.338 4.021 4.318 -7.795 3.758 4.036 1 C 13 -0.071 0.8059 -0.5877 0.0084 0.5897 0.8076 0.9974 0.0524 -0.0487 -0.2791 -0.2753 0.5544 -37.454 -36.946 74.4 -13.365 -13.183 26.548 -12.493 -12.324 24.817 2 C 13 0.8414 -0.3729 0.3911 -0.1772 0.4933 0.8516 0.5105 0.7859 -0.349 -0.0077 -0.0032 0.011 -1.035 -0.436 1.471 -0.369 -0.155 0.525 -0.345 -0.145 0.491 3 C 13 -0.2565 0.6951 0.6716 0.9103 0.4073 -0.0739 0.3249 -0.5924 0.7372 -0.0281 -0.011 0.0391 -3.765 -1.479 5.244 -1.343 -0.528 1.871 -1.256 -0.493 1.749 4 C 13 0.0865 0.9897 0.1137 0.0306 -0.1168 0.9927 0.9958 -0.0824 -0.0404 -0.0072 0.0026 0.0046 -3.833 1.366 2.467 -1.368 0.487 0.88 -1.279 0.456 0.823 5 H 1 0.058 -0.2212 0.9735 -0.1279 0.9654 0.227 0.9901 0.1377 -0.0277 -0.007 -8.0E-4 0.0077 -3.724 -0.401 4.124 -1.329 -0.143 1.472 -1.242 -0.134 1.376 6 H 1 -0.0405 0.9726 0.229 0.9244 0.1235 -0.361 0.3794 -0.1971 0.904 -0.0349 -0.0058 0.0407 -18.609 -3.107 21.716 -6.64 -1.109 7.749 -6.207 -1.037 7.244 7 H 1 0.074 -0.6753 0.7338 0.9381 0.2969 0.1786 -0.3385 0.6751 0.6555 -0.0347 -0.0068 0.0415 -18.512 -3.607 22.119 -6.605 -1.287 7.893 -6.175 -1.203 7.378 8 H 1 0.6868 0.2175 0.6936 0.6598 -0.5869 -0.4693 0.305 0.7799 -0.5466 -0.004 -0.0035 0.0075 -2.109 -1.891 4.0 -0.752 -0.675 1.427 -0.703 -0.631 1.334 9 H 1 0.529 -0.1431 0.8364 0.8312 -0.1112 -0.5448 0.171 0.9834 0.0602 -0.0049 -0.0039 0.0088 -2.599 -2.089 4.688 -0.928 -0.745 1.673 -0.867 -0.697 1.564 10 H 1 0.7947 -0.4242 -0.4342 0.5269 0.8372 0.1465 0.3014 -0.3452 0.8888 -0.0041 -0.0031 0.0072 -2.18 -1.639 3.819 -0.778 -0.585 1.363 -0.727 -0.547 1.274 11 H 1 0.9675 0.07 -0.2429 0.2226 0.219 0.95 -0.1197 0.9732 -0.1963 -0.0106 0.0016 0.009 -5.63 0.854 4.776 -2.009 0.305 1.704 -1.878 0.285 1.593 12 H 1 0.1568 0.9362 0.3146 -0.1708 -0.288 0.9423 0.9727 -0.2015 0.1147 -0.3224 0.0103 0.3121 -43.258 1.38 41.877 -15.435 0.493 14.943 -14.429 0.46 13.969 13 C 13 0.1904 -0.3908 0.9006 0.7278 -0.5594 -0.3966 0.6588 0.731 0.1779 -0.4826 0.2158 0.2668 -64.76 28.955 35.805 -23.108 10.332 12.776 -21.601 9.658 11.943 14 C 13 -0.5106 -0.345 0.7875 0.7382 0.2936 0.6073 -0.4407 0.8915 0.1048 -0.6187 0.2835 0.3352 -83.029 38.047 44.982 -29.627 13.576 16.051 -27.696 12.691 15.005 15 C 13 -0.4074 0.7878 0.462 0.123 -0.454 0.8825 0.9049 0.4164 0.088 -0.0315 -0.0022 0.0337 -16.784 -1.198 17.982 -5.989 -0.428 6.416 -5.598 -0.4 5.998 16 H 1 -0.0782 0.9124 0.4017 -0.1479 -0.4091 0.9004 0.9859 0.011 0.167 -0.0136 -0.01 0.0236 -1.823 -1.344 3.167 -0.65 -0.48 1.13 -0.608 -0.448 1.056 17 C 13 0.4864 0.5526 0.6768 -0.5218 -0.4376 0.7323 -0.7008 0.7093 -0.0755 -0.0396 -0.0022 0.0418 -21.116 -1.176 22.292 -7.535 -0.419 7.954 -7.044 -0.392 7.436 18 H 1 0.8789 -0.4591 0.1296 -0.4191 -0.6134 0.6694 0.2278 0.6426 0.7315 -0.0067 0.0014 0.0053 -3.578 0.733 2.844 -1.277 0.262 1.015 -1.193 0.245 0.949 19 H 1 0.7593 -0.0872 0.6448 0.299 0.927 -0.2267 -0.5779 0.3649 0.73 -0.005 -7.0E-4 0.0057 -2.672 -0.353 3.025 -0.953 -0.126 1.08 -0.891 -0.118 1.009 20 H 1 0.1526 0.0896 0.9842 0.0717 0.9923 -0.1015 0.9857 -0.086 -0.145 -0.0167 -0.0086 0.0252 -2.235 -1.151 3.386 -0.797 -0.411 1.208 -0.746 -0.384 1.129 21 C 13 0.853 0.4047 -0.3295 -0.3462 0.9113 0.2229 0.3905 -0.0761 0.9175 -0.0036 -1.0E-4 0.0037 -1.917 -0.065 1.982 -0.684 -0.023 0.707 -0.639 -0.022 0.661 22 H 1 0.8942 0.1865 0.4069 -0.3773 0.8032 0.461 -0.2409 -0.5658 0.7886 -0.004 0.0013 0.0027 -2.158 0.713 1.445 -0.77 0.254 0.516 -0.72 0.238 0.482 23 H 1 -7.20023483e-01 1.05264008e-01 2.51270418e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 6 6 6 6 1 1 1 1 1 1 1 1 6 6 6 1 6 1 1 1 6 1 1 8 0.000000091 -0.000000082 0.000000491 -0.000000182 -0.000001556 -0.000000047 -0.000000038 -0.000001379 0.000000420 0.000000333 -0.000000325 0.000000018 -0.000000601 -0.000000567 -0.000001061 -0.000000362 -0.000001322 -0.000000402 -0.000000642 -0.000001984 -0.000000546 -0.000000515 -0.000000832 -0.000000607 0.000000347 -0.000000748 0.000001057 0.000000506 -0.000001216 0.000001615 0.000000404 0.000000679 0.000000866 0.000000597 -0.000000189 0.000001242 0.000000010 0.000000175 -0.000000239 -0.000000666 0.000000811 -0.000000796 0.000001080 0.000000613 0.000001190 -0.000000594 0.000000745 -0.000001669 -0.000000064 0.000001305 0.000000092 0.000000201 -0.000000877 0.000000689 0.000000754 0.000000864 0.000001160 0.000000649 0.000001656 0.000000672 -0.000000707 0.000000781 -0.000001797 -0.000000680 0.000000778 -0.000001490 -0.000000026 0.000002081 -0.000000671 0.000000105 0.000000592 -0.000000188 0.000002081 0.000000873 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 0 1 -425.806965047121 -425.859079545235 -0.052114498114 -425.918803921597 -0.059724376362 -425.931998203592 -0.013194281995 -425.933990774685 -0.001992571093 -425.935345104019 -0.001354329335 -425.935623731259 -0.000278627240 -425.935759348027 -0.000135616768 -425.935875298717 -0.000115950691 -425.935934651965 -0.000059353248 -425.935960217494 -0.000025565529 -425.935966203099 -0.000005985605 -425.935967504680 -0.000001301581 -425.935954652726 0.000012851955 -425.935954955198 -0.000000302473 -425.935954986389 -0.000000031190 -425.935955000982 -0.000000014593 -425.935955014292 -0.000000013310 -425.935955021693 -0.000000007401 -425.935955026146 -0.000000004453 -425.935955028611 -0.000000002465 -425.935955029810 -0.000000001199 -425.935955030326 -0.000000000517 -425.935955030449 -0.000000000123 -425.935955030473 -0.000000000024 -425.935955030471 0.000000000002 -425.935955030 26 0.5056 4.212638177359e+02 -2.024662116707e+03 6.590428746761e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.5056 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.803486486389 -425.857504848356 -0.054018361967 -425.921216509356 -0.063711661000 -425.935207792677 -0.013991283321 -425.937641628161 -0.002433835484 -425.939379169528 -0.001737541367 -425.939803562347 -0.000424392820 -425.940061339760 -0.000257777413 -425.940337298323 -0.000275958564 -425.940483766055 -0.000146467731 -425.940547788559 -0.000064022504 -425.940570835292 -0.000023046734 -425.940576397220 -0.000005561928 -425.940577407985 -0.000001010765 -425.940576402251 0.000001005735 -425.940576628014 -0.000000225763 -425.940576637364 -0.000000009350 -425.940576643132 -0.000000005768 -425.940576645635 -0.000000002504 -425.940576647587 -0.000000001952 -425.940576649475 -0.000000001888 -425.940576651215 -0.000000001740 -425.940576652495 -0.000000001280 -425.940576653801 -0.000000001306 -425.940576654173 -0.000000000372 -425.940576654236 -0.000000000063 -425.940576654249 -0.000000000013 -425.940576654243 0.000000000006 -425.940576654 28 0.3174 4.212723634642e+02 -2.025035295094e+03 6.592106639049e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.3174 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.801135985814 -425.857386385580 -0.056250399766 -425.925370007517 -0.067983621937 -425.940172430229 -0.014802422712 -425.942985652916 -0.002813222687 -425.945020346479 -0.002034693563 -425.945591492350 -0.000571145871 -425.946004963744 -0.000413471395 -425.946491730622 -0.000486766877 -425.946763262238 -0.000271531617 -425.946878207432 -0.000114945194 -425.946938319585 -0.000060112153 -425.946957261321 -0.000018941735 -425.946960997427 -0.000003736106 -425.946961378534 -0.000000381107 -425.946939039387 0.000022339146 -425.946939262595 -0.000000223208 -425.946939271200 -0.000000008605 -425.946939274174 -0.000000002974 -425.946939276493 -0.000000002319 -425.946939278598 -0.000000002106 -425.946939281404 -0.000000002806 -425.946939284625 -0.000000003220 -425.946939287041 -0.000000002417 -425.946939291361 -0.000000004320 -425.946939295481 -0.000000004120 -425.946939297068 -0.000000001587 -425.946939297453 -0.000000000385 -425.946939297534 -0.000000000081 -425.946939297552 -0.000000000018 -425.946939297550 0.000000000001 -425.946939298 31 0.1509 4.212926099895e+02 -2.025495171855e+03 6.594156170475e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.1509 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.799036179958 -425.857891762643 -0.058855582685 -425.930524181740 -0.072632419097 -425.945968070007 -0.015443888267 -425.949079565035 -0.003111495028 -425.951347497258 -0.002267932222 -425.952069331638 -0.000721834380 -425.952659076877 -0.000589745240 -425.953328025445 -0.000668948568 -425.953704084418 -0.000376058972 -425.953893315576 -0.000189231158 -425.954005247045 -0.000111931470 -425.954050026279 -0.000044779234 -425.954069784745 -0.000019758466 -425.954077897821 -0.000008113077 -425.954081192739 -0.000003294917 -425.954082933984 -0.000001741245 -425.954084517659 -0.000001583675 -425.954085319387 -0.000000801728 -425.954085624823 -0.000000305437 -425.954088107657 -0.000002482833 -425.954088449328 -0.000000341671 -425.954088508862 -0.000000059534 -425.954088542872 -0.000000034011 -425.954088589378 -0.000000046505 -425.954088646218 -0.000000056840 -425.954088711442 -0.000000065224 -425.954088846030 -0.000000134588 -425.954089505881 -0.000000659850 -425.954091024455 -0.000001518575 -425.954092470456 -0.000001446001 -425.954092717170 -0.000000246714 -425.954093306621 -0.000000589450 -425.954093437641 -0.000000131020 -425.954093462557 -0.000000024917 -425.954093464910 -0.000000002353 -425.954093464887 0.000000000023 -425.954093465044 -0.000000000157 -425.954093465042 0.000000000002 -425.954093465053 -0.000000000011 -425.954093465057 -0.000000000004 -425.954093465052 0.000000000006 -425.954093465053 -0.000000000001 -425.954093465053 -0.000000000001 -425.954093465 44 0.0000 4.213172211936e+02 -2.025981778090e+03 6.596320054411e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.795788162093 -425.857844155465 -0.062055993372 -425.935662086462 -0.077817930997 -425.951792332255 -0.016130245793 -425.955159923891 -0.003367591636 -425.957664131701 -0.002504207810 -425.958549203382 -0.000885071681 -425.959306572091 -0.000757368709 -425.960132380776 -0.000825808685 -425.960633448601 -0.000501067825 -425.960907420567 -0.000273971966 -425.961055622283 -0.000148201716 -425.961116183731 -0.000060561448 -425.961159242883 -0.000043059152 -425.961176407798 -0.000017164914 -425.961181943114 -0.000005535316 -425.961183500763 -0.000001557650 -425.961183692919 -0.000000192155 -425.961163882679 0.000019810240 -425.961164128484 -0.000000245805 -425.961164136009 -0.000000007524 -425.961164138363 -0.000000002354 -425.961164139331 -0.000000000968 -425.961164139859 -0.000000000528 -425.961164140213 -0.000000000354 -425.961164140468 -0.000000000254 -425.961164140498 -0.000000000031 -425.961164140497 0.000000000001 -425.961164140 28 0.0000 4.213667862720e+02 -2.026499160827e+03 6.598527623037e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.792403493363 -425.857807581587 -0.065404088224 -425.941112607958 -0.083305026371 -425.957469692806 -0.016357084848 -425.961018591325 -0.003548898519 -425.963730263395 -0.002711672069 -425.964742305421 -0.001012042026 -425.965597413987 -0.000855108567 -425.966592120541 -0.000994706554 -425.967178477563 -0.000586357022 -425.967472593682 -0.000294116118 -425.967631409551 -0.000158815870 -425.967685439839 -0.000054030287 -425.967711589130 -0.000026149291 -425.967716006367 -0.000004417237 -425.967716282475 -0.000000276109 -425.967688944688 0.000027337788 -425.967689225226 -0.000000280538 -425.967689250373 -0.000000025147 -425.967689260754 -0.000000010381 -425.967689270201 -0.000000009447 -425.967689277424 -0.000000007223 -425.967689280908 -0.000000003484 -425.967689281469 -0.000000000561 -425.967689281705 -0.000000000236 -425.967689281967 -0.000000000261 -425.967689282267 -0.000000000300 -425.967689282976 -0.000000000709 -425.967689284185 -0.000000001209 -425.967689284479 -0.000000000294 -425.967689284496 -0.000000000017 -425.967689284494 0.000000000002 -425.967689284 32 -0.0000 4.214102095607e+02 -2.026867268751e+03 6.600031239111e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.785776712792 -425.855629417735 -0.069852704944 -425.945972715322 -0.090343297587 -425.962474985309 -0.016502269987 -425.966154285820 -0.003679300511 -425.969068421226 -0.002914135406 -425.970176921987 -0.001108500760 -425.971144318995 -0.000967397009 -425.972260330971 -0.001116011975 -425.972926071071 -0.000665740101 -425.973242306889 -0.000316235817 -425.973361301388 -0.000118994499 -425.973403574739 -0.000042273352 -425.973410434794 -0.000006860055 -425.973411809730 -0.000001374936 -425.973412073699 -0.000000263969 -425.973388126795 0.000023946904 -425.973388346805 -0.000000220010 -425.973388362044 -0.000000015239 -425.973388368021 -0.000000005977 -425.973388373937 -0.000000005916 -425.973388378836 -0.000000004899 -425.973388380378 -0.000000001542 -425.973388380511 -0.000000000133 -425.973388380528 -0.000000000017 -425.973388380535 -0.000000000007 -425.973388380537 -0.000000000002 -425.973388380541 -0.000000000004 -425.973388380548 -0.000000000007 -425.973388380565 -0.000000000016 -425.973388380571 -0.000000000007 -425.973388380572 -0.000000000001 -425.973388381 32 -0.0000 4.214524777044e+02 -2.027141747890e+03 6.601077599860e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.774243442952 -425.850228429912 -0.075984986960 -425.950172242354 -0.099943812442 -425.966611703168 -0.016439460815 -425.970399649534 -0.003787946365 -425.973505835651 -0.003106186117 -425.974690724836 -0.001184889185 -425.975705924183 -0.001015199347 -425.976942116305 -0.001236192122 -425.977645752010 -0.000703635705 -425.977945962680 -0.000300210670 -425.978046797515 -0.000100834835 -425.978063461311 -0.000016663797 -425.978064781378 -0.000001320067 -425.978028058868 0.000036722511 -425.978028389117 -0.000000330249 -425.978028445838 -0.000000056721 -425.978028470399 -0.000000024561 -425.978028501892 -0.000000031494 -425.978028515610 -0.000000013717 -425.978028518933 -0.000000003323 -425.978028519167 -0.000000000235 -425.978028519241 -0.000000000073 -425.978028519276 -0.000000000035 -425.978028519297 -0.000000000022 -425.978028519341 -0.000000000044 -425.978028519415 -0.000000000074 -425.978028519461 -0.000000000046 -425.978028519466 -0.000000000005 -425.978028519465 0.000000000001 -425.978028519 30 -0.0000 4.214933768781e+02 -2.027248163974e+03 6.601302931290e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.752141462543 -425.838137420868 -0.085995958325 -425.953759463771 -0.115622042903 -425.969911583041 -0.016152119270 -425.973760867577 -0.003849284535 -425.977002559218 -0.003241691641 -425.978212438064 -0.001209878846 -425.979245590511 -0.001033152446 -425.980491995482 -0.001246404972 -425.981202010430 -0.000710014948 -425.981490223581 -0.000288213151 -425.981555625777 -0.000065402196 -425.981563365845 -0.000007740068 -425.981530652792 0.000032713053 -425.981530969039 -0.000000316247 -425.981531032944 -0.000000063905 -425.981531089043 -0.000000056100 -425.981531145391 -0.000000056348 -425.981531166770 -0.000000021378 -425.981531171640 -0.000000004871 -425.981531172890 -0.000000001250 -425.981531174138 -0.000000001248 -425.981531176538 -0.000000002399 -425.981531178644 -0.000000002106 -425.981531179355 -0.000000000711 -425.981531179413 -0.000000000058 -425.981531179418 -0.000000000005 -425.981531179 27 -0.0000 4.215244736041e+02 -2.027040158696e+03 6.600023288401e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.731236110730 -425.826500213014 -0.095264102284 -425.956674368388 -0.130174155374 -425.972453244103 -0.015778875715 -425.976328063278 -0.003874819175 -425.979619014350 -0.003290951071 -425.980841212475 -0.001222198126 -425.981849631486 -0.001008419010 -425.983061249570 -0.001211618084 -425.983759504708 -0.000698255138 -425.984007092872 -0.000247588164 -425.984061179556 -0.000054086684 -425.984066489453 -0.000005309897 -425.984047188331 0.000019301121 -425.984047594498 -0.000000406166 -425.984047654077 -0.000000059579 -425.984047680283 -0.000000026206 -425.984047708112 -0.000000027829 -425.984047723983 -0.000000015871 -425.984047729694 -0.000000005710 -425.984047730640 -0.000000000946 -425.984047731038 -0.000000000398 -425.984047731373 -0.000000000335 -425.984047731780 -0.000000000408 -425.984047732361 -0.000000000581 -425.984047732555 -0.000000000194 -425.984047732559 -0.000000000004 -425.984047733 27 -0.0000 4.215496262616e+02 -2.026397736335e+03 6.596637961071e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.685085871798 -425.768846417151 -0.083760545353 -425.961304998966 -0.192458581815 -425.974880123081 -0.013575124116 -425.978833486934 -0.003953363853 -425.981500718206 -0.002667231272 -425.982844253673 -0.001343535467 -425.983749699990 -0.000905446318 -425.984702810514 -0.000953110523 -425.985340925719 -0.000638115205 -425.985543842099 -0.000202916380 -425.985586719762 -0.000042877663 -425.985590233696 -0.000003513934 -425.985569997423 0.000020236273 -425.985570300267 -0.000000302844 -425.985570337079 -0.000000036812 -425.985570353234 -0.000000016155 -425.985570371536 -0.000000018302 -425.985570381946 -0.000000010410 -425.985570384276 -0.000000002330 -425.985570384592 -0.000000000316 -425.985570384662 -0.000000000070 -425.985570384689 -0.000000000027 -425.985570384691 -0.000000000002 -425.985570384701 -0.000000000010 -425.985570384719 -0.000000000018 -425.985570384726 -0.000000000007 -425.985570384729 -0.000000000003 -425.985570385 28 -0.0000 4.215242987547e+02 -2.025316912797e+03 6.591356619378e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.672403690409 -425.761709224355 -0.089305533946 -425.962650169276 -0.200940944922 -425.976777865891 -0.014127696614 -425.980764631605 -0.003986765714 -425.983336032362 -0.002571400757 -425.984689292060 -0.001353259698 -425.985562613530 -0.000873321470 -425.986502932629 -0.000940319099 -425.987138195281 -0.000635262652 -425.987329859615 -0.000191664334 -425.987362181745 -0.000032322130 -425.987365132725 -0.000002950980 -425.987333840864 0.000031291860 -425.987334111924 -0.000000271060 -425.987334130777 -0.000000018853 -425.987334153542 -0.000000022765 -425.987334163907 -0.000000010365 -425.987334169995 -0.000000006088 -425.987334172091 -0.000000002096 -425.987334172373 -0.000000000282 -425.987334172405 -0.000000000032 -425.987334172412 -0.000000000006 -425.987334172 23 0.0000 4.215390230857e+02 -2.024263449973e+03 6.586003117742e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.658970478507 -425.754039549638 -0.095069071131 -425.963695959374 -0.209656409737 -425.978481329339 -0.014785369965 -425.982489439616 -0.004008110277 -425.984916396270 -0.002426956654 -425.986267312652 -0.001350916383 -425.987089800968 -0.000822488315 -425.988000479087 -0.000910678119 -425.988620160931 -0.000619681843 -425.988807561190 -0.000187400260 -425.988837108709 -0.000029547518 -425.988839577151 -0.000002468442 -425.988799795453 0.000039781698 -425.988800072970 -0.000000277517 -425.988800086844 -0.000000013874 -425.988800101121 -0.000000014276 -425.988800106555 -0.000000005435 -425.988800109743 -0.000000003188 -425.988800110992 -0.000000001249 -425.988800111347 -0.000000000355 -425.988800111407 -0.000000000060 -425.988800111437 -0.000000000030 -425.988800111447 -0.000000000010 -425.988800111455 -0.000000000009 -425.988800111471 -0.000000000015 -425.988800111476 -0.000000000005 -425.988800111477 -0.000000000001 -425.988800111 28 -0.0000 4.215278604047e+02 -2.022714364509e+03 6.578347580942e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.643439395483 -425.745081067426 -0.101641671943 -425.963601533189 -0.218520465764 -425.980054389383 -0.016452856193 -425.984127886581 -0.004073497198 -425.986336628490 -0.002208741909 -425.987714853241 -0.001378224751 -425.988487203021 -0.000772349780 -425.989355218381 -0.000868015360 -425.989963053012 -0.000607834631 -425.990145415399 -0.000182362387 -425.990175457179 -0.000030041779 -425.990177909782 -0.000002452603 -425.990138262162 0.000039647620 -425.990138521984 -0.000000259822 -425.990138531085 -0.000000009101 -425.990138546343 -0.000000015258 -425.990138549260 -0.000000002917 -425.990138550849 -0.000000001589 -425.990138551681 -0.000000000832 -425.990138552003 -0.000000000322 -425.990138552106 -0.000000000103 -425.990138552154 -0.000000000048 -425.990138552170 -0.000000000016 -425.990138552193 -0.000000000023 -425.990138552213 -0.000000000020 -425.990138552215 -0.000000000002 -425.990138552218 -0.000000000003 -425.990138552 28 -0.0000 4.215060246094e+02 -2.021280280730e+03 6.571289536665e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.632335638681 -425.738949045662 -0.106613406980 -425.965396871587 -0.226447825925 -425.981571877813 -0.016175006227 -425.985587631619 -0.004015753806 -425.987770236963 -0.002182605344 -425.989064087447 -0.001293850483 -425.989802497284 -0.000738409837 -425.990611604705 -0.000809107421 -425.991193281570 -0.000581676865 -425.991392569561 -0.000199287991 -425.991423354464 -0.000030784904 -425.991425548888 -0.000002194423 -425.991383604354 0.000041944534 -425.991383864917 -0.000000260563 -425.991383872970 -0.000000008054 -425.991383882643 -0.000000009673 -425.991383884446 -0.000000001803 -425.991383885554 -0.000000001108 -425.991383886472 -0.000000000918 -425.991383887184 -0.000000000712 -425.991383887667 -0.000000000483 -425.991383888041 -0.000000000374 -425.991383888158 -0.000000000117 -425.991383888218 -0.000000000060 -425.991383888239 -0.000000000020 -425.991383888239 -0.000000000000 -425.991383888 27 0.0000 4.215095221919e+02 -2.019864900886e+03 6.564205479325e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.624751174714 -425.734896271908 -0.110145097193 -425.965439743998 -0.230543472091 -425.982893500062 -0.017453756064 -425.986956777783 -0.004063277721 -425.989024652682 -0.002067874899 -425.990347660534 -0.001323007852 -425.991055537681 -0.000707877147 -425.991815013951 -0.000759476271 -425.992410430982 -0.000595417031 -425.992604683940 -0.000194252958 -425.992634914344 -0.000030230404 -425.992637259475 -0.000002345130 -425.992599136621 0.000038122854 -425.992599386285 -0.000000249664 -425.992599393146 -0.000000006861 -425.992599401429 -0.000000008283 -425.992599402604 -0.000000001174 -425.992599403287 -0.000000000684 -425.992599403825 -0.000000000538 -425.992599404280 -0.000000000455 -425.992599404705 -0.000000000425 -425.992599405084 -0.000000000379 -425.992599405158 -0.000000000074 -425.992599405174 -0.000000000015 -425.992599405179 -0.000000000005 -425.992599405182 -0.000000000003 -425.992599405 27 0.0000 4.214948174924e+02 -2.018382090714e+03 6.556875667107e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.614516519128 -425.729272516178 -0.114755997050 -425.966836192750 -0.237563676572 -425.984231268698 -0.017395075948 -425.988253303610 -0.004022034912 -425.990299471363 -0.002046167753 -425.991566198843 -0.001266727480 -425.992233943551 -0.000667744708 -425.992923969500 -0.000690025949 -425.993500041891 -0.000576072391 -425.993697275853 -0.000197233962 -425.993726984660 -0.000029708808 -425.993729869101 -0.000002884441 -425.993698353760 0.000031515341 -425.993698603642 -0.000000249882 -425.993698610119 -0.000000006477 -425.993698619292 -0.000000009173 -425.993698620257 -0.000000000965 -425.993698620736 -0.000000000479 -425.993698621079 -0.000000000343 -425.993698621358 -0.000000000279 -425.993698621618 -0.000000000260 -425.993698621929 -0.000000000310 -425.993698621992 -0.000000000064 -425.993698621997 -0.000000000005 -425.993698622000 -0.000000000003 -425.993698622003 -0.000000000002 -425.993698622 27 0.0000 4.214820770057e+02 -2.016868562833e+03 6.549376824387e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.607284892603 -425.725419012134 -0.118134119531 -425.967386709538 -0.241967697404 -425.985397911183 -0.018011201645 -425.989438459485 -0.004040548302 -425.991442809520 -0.002004350035 -425.992696701402 -0.001253891882 -425.993327692898 -0.000630991497 -425.993975529370 -0.000647836471 -425.994527711046 -0.000552181677 -425.994728876702 -0.000201165655 -425.994764950113 -0.000036073411 -425.994767798614 -0.000002848502 -425.994742713323 0.000025085291 -425.994742979055 -0.000000265731 -425.994742986374 -0.000000007320 -425.994742995376 -0.000000009001 -425.994742996579 -0.000000001203 -425.994742997223 -0.000000000644 -425.994742997731 -0.000000000508 -425.994742998239 -0.000000000508 -425.994742998621 -0.000000000382 -425.994742998868 -0.000000000247 -425.994742998923 -0.000000000055 -425.994742998941 -0.000000000018 -425.994742998942 -0.000000000001 -425.994742998944 -0.000000000001 -425.994742999 27 0.0000 4.214789231282e+02 -2.015430652571e+03 6.542205975206e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.598514977259 -425.720655220247 -0.122140242988 -425.967864096099 -0.247208875852 -425.986522666284 -0.018658570184 -425.990565846082 -0.004043179799 -425.992530240850 -0.001964394768 -425.993762025266 -0.001231784415 -425.994350255459 -0.000588230194 -425.994933969554 -0.000583714094 -425.995470155178 -0.000536185624 -425.995678136986 -0.000207981808 -425.995714748490 -0.000036611503 -425.995717840140 -0.000003091650 -425.995690776247 0.000027063892 -425.995691030079 -0.000000253832 -425.995691036474 -0.000000006394 -425.995691045349 -0.000000008875 -425.995691046435 -0.000000001086 -425.995691047047 -0.000000000612 -425.995691047533 -0.000000000486 -425.995691047985 -0.000000000452 -425.995691048445 -0.000000000460 -425.995691048876 -0.000000000431 -425.995691048923 -0.000000000047 -425.995691048928 -0.000000000005 -425.995691049 25 0.0000 4.214647291176e+02 -2.013901816693e+03 6.534641016274e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.589815777888 -425.715832746492 -0.126016968604 -425.968143870498 -0.252311124006 -425.987531305128 -0.019387434630 -425.991600663012 -0.004069357884 -425.993548821596 -0.001948158583 -425.994770250181 -0.001221428586 -425.995319304844 -0.000549054662 -425.995849271494 -0.000529966650 -425.996365091956 -0.000515820462 -425.996574861553 -0.000209769597 -425.996611014464 -0.000036152911 -425.996614070422 -0.000003055958 -425.996583691626 0.000030378797 -425.996583925238 -0.000000233612 -425.996583931064 -0.000000005826 -425.996583942316 -0.000000011251 -425.996583943601 -0.000000001285 -425.996583944319 -0.000000000718 -425.996583944818 -0.000000000499 -425.996583945166 -0.000000000348 -425.996583945366 -0.000000000200 -425.996583945548 -0.000000000182 -425.996583945617 -0.000000000069 -425.996583945664 -0.000000000048 -425.996583945683 -0.000000000018 -425.996583945687 -0.000000000005 -425.996583946 27 0.0000 4.214564905905e+02 -2.012460416498e+03 6.527471294860e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.583017347254 -425.712210820176 -0.129193472922 -425.968517970410 -0.256307150234 -425.988469741646 -0.019951771236 -425.992570824850 -0.004101083204 -425.994514683548 -0.001943858699 -425.995720224461 -0.001205540912 -425.996234510306 -0.000514285845 -425.996723074890 -0.000488564584 -425.997216762012 -0.000493687122 -425.997429638297 -0.000212876285 -425.997469611793 -0.000039973496 -425.997472911588 -0.000003299795 -425.997437022132 0.000035889457 -425.997437257398 -0.000000235267 -425.997437263100 -0.000000005702 -425.997437272794 -0.000000009694 -425.997437273765 -0.000000000970 -425.997437274264 -0.000000000499 -425.997437274623 -0.000000000359 -425.997437274917 -0.000000000295 -425.997437275238 -0.000000000321 -425.997437275632 -0.000000000394 -425.997437275689 -0.000000000057 -425.997437275698 -0.000000000008 -425.997437276 25 0.0000 4.214507657886e+02 -2.010998191026e+03 6.520190922369e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.575057325879 -425.707799985007 -0.132742659128 -425.967663637407 -0.259863652401 -425.989270394456 -0.021606757049 -425.993485997878 -0.004215603422 -425.995408855485 -0.001922857607 -425.996631044521 -0.001222189037 -425.997102795850 -0.000471751329 -425.997544926246 -0.000442130395 -425.998008032882 -0.000463106636 -425.998217944667 -0.000209911785 -425.998260999867 -0.000043055201 -425.998264282570 -0.000003282702 -425.998231195357 0.000033087212 -425.998231450421 -0.000000255064 -425.998231459066 -0.000000008645 -425.998231467395 -0.000000008329 -425.998231468657 -0.000000001262 -425.998231469443 -0.000000000785 -425.998231470151 -0.000000000708 -425.998231470670 -0.000000000519 -425.998231471120 -0.000000000450 -425.998231471464 -0.000000000344 -425.998231471551 -0.000000000087 -425.998231471588 -0.000000000037 -425.998231471599 -0.000000000011 -425.998231471601 -0.000000000002 -425.998231472 27 0.0000 4.214414331591e+02 -2.009566204533e+03 6.513069988107e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.570524196186 -425.705456823440 -0.134932627254 -425.969054588606 -0.263597765166 -425.990098089573 -0.021043500967 -425.994289618836 -0.004191529263 -425.996255614209 -0.001965995373 -425.997435375889 -0.001179761681 -425.997889831288 -0.000454455398 -425.998302783808 -0.000412952520 -425.998742552545 -0.000439768738 -425.998951316432 -0.000208763886 -425.998996023352 -0.000044706921 -425.998999772204 -0.000003748851 -425.998966079775 0.000033692429 -425.998966349140 -0.000000269365 -425.998966356592 -0.000000007453 -425.998966371101 -0.000000014509 -425.998966372328 -0.000000001227 -425.998966372900 -0.000000000572 -425.998966373327 -0.000000000427 -425.998966373607 -0.000000000279 -425.998966373930 -0.000000000324 -425.998966374245 -0.000000000315 -425.998966374321 -0.000000000076 -425.998966374340 -0.000000000019 -425.998966374346 -0.000000000005 -425.998966374348 -0.000000000003 -425.998966374 27 0.0000 4.214324712097e+02 -2.008061188754e+03 6.505591716489e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.564307953885 -425.702058568568 -0.137750614683 -425.967147897948 -0.265089329380 -425.990655109797 -0.023507211849 -425.995038268979 -0.004383159182 -425.996978959622 -0.001940690643 -425.998191364466 -0.001212404844 -425.998606433763 -0.000415069297 -425.998976875792 -0.000370442029 -425.999399185954 -0.000422310162 -425.999608591021 -0.000209405066 -425.999654204974 -0.000045613953 -425.999657893942 -0.000003688968 -425.999622312170 0.000035581772 -425.999622550385 -0.000000238216 -425.999622556619 -0.000000006233 -425.999622571180 -0.000000014562 -425.999622572476 -0.000000001296 -425.999622573195 -0.000000000719 -425.999622573766 -0.000000000572 -425.999622574145 -0.000000000379 -425.999622574434 -0.000000000289 -425.999622574667 -0.000000000233 -425.999622574751 -0.000000000084 -425.999622574795 -0.000000000043 -425.999622574818 -0.000000000023 -425.999622574828 -0.000000000011 -425.999622574827 0.000000000002 -425.999622575 28 -0.0000 4.214285287069e+02 -2.006691360272e+03 6.498753342248e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.559575277711 -425.699539271519 -0.139963993808 -425.967909568058 -0.268370296540 -425.991343236239 -0.023433668181 -425.995745735696 -0.004402499457 -425.997723987436 -0.001978251741 -425.998902963027 -0.001178975590 -425.999292615476 -0.000389652450 -425.999631845832 -0.000339230356 -426.000026813390 -0.000394967558 -426.000239596066 -0.000212782676 -426.000287433077 -0.000047837011 -426.000290959919 -0.000003526842 -426.000255741498 0.000035218421 -426.000255964776 -0.000000223278 -426.000255972832 -0.000000008057 -426.000255987093 -0.000000014261 -426.000255988869 -0.000000001776 -426.000255990009 -0.000000001140 -426.000255990806 -0.000000000797 -426.000255991143 -0.000000000337 -426.000255991318 -0.000000000175 -426.000255991423 -0.000000000106 -426.000255991473 -0.000000000049 -426.000255991522 -0.000000000049 -426.000255991548 -0.000000000026 -426.000255991559 -0.000000000010 -426.000255991563 -0.000000000005 -426.000255992 28 -0.0000 4.214168291664e+02 -2.005255644571e+03 6.491633593049e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.819193277822 -425.868467072390 -0.049273794568 -425.922204982497 -0.053737910107 -425.933989649546 -0.011784667049 -425.935239164294 -0.001249514749 -425.935923715305 -0.000684551010 -425.936007119780 -0.000083404476 -425.936026636076 -0.000019516296 -425.936032752978 -0.000006116902 -425.936034157766 -0.000001404788 -425.936031459515 0.000002698251 -425.936031747750 -0.000000288236 -425.936031775822 -0.000000028072 -425.936031794275 -0.000000018452 -425.936031805165 -0.000000010890 -425.936031809658 -0.000000004493 -425.936031811384 -0.000000001726 -425.936031811683 -0.000000000299 -425.936031811747 -0.000000000064 -425.936031811766 -0.000000000019 -425.936031811769 -0.000000000003 -425.936031812 21 0.8310 4.212582096925e+02 -2.024086530335e+03 6.587833710757e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.8310 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.827587255715 -425.875963345710 -0.048376089995 -425.927928638435 -0.051965292725 -425.939389192286 -0.011460553852 -425.940477413473 -0.001088221186 -425.941044473366 -0.000567059894 -425.941114423560 -0.000069950194 -425.941131608695 -0.000017185135 -425.941137269381 -0.000005660687 -425.941142146952 -0.000004877570 -425.941142634560 -0.000000487609 -425.941142752723 -0.000000118162 -425.941142831144 -0.000000078421 -425.941142883183 -0.000000052040 -425.941142897714 -0.000000014531 -425.941142899854 -0.000000002140 -425.941142900210 -0.000000000356 -425.941142900292 -0.000000000082 -425.941142900304 -0.000000000011 -425.941142900 19 0.9193 4.212536635849e+02 -2.023877633370e+03 6.586864399475e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9193 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.836991711570 -425.884727257805 -0.047735546236 -425.935569974118 -0.050842716313 -425.946913364100 -0.011343389982 -425.947945977335 -0.001032613235 -425.948490273312 -0.000544295977 -425.948569900854 -0.000079627542 -425.948591945306 -0.000022044452 -425.948599446845 -0.000007501539 -425.948600874870 -0.000001428025 -425.948600662629 0.000000212240 -425.948600955144 -0.000000292514 -425.948600981168 -0.000000026025 -425.948600994656 -0.000000013488 -425.948601002508 -0.000000007852 -425.948601005019 -0.000000002511 -425.948601005876 -0.000000000856 -425.948601006027 -0.000000000152 -425.948601006051 -0.000000000024 -425.948601006051 -0.000000000001 -425.948601006 20 0.9686 4.212504971769e+02 -2.023769964389e+03 6.586325614769e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9686 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.847082359674 -425.894315911368 -0.047233551695 -425.944367401778 -0.050051490409 -425.955686707665 -0.011319305888 -425.956704290751 -0.001017583085 -425.957253550279 -0.000549259528 -425.957343184067 -0.000089633788 -425.957367550589 -0.000024366522 -425.957374669077 -0.000007118488 -425.957371089362 0.000003579715 -425.957371454015 -0.000000364653 -425.957371517800 -0.000000063785 -425.957371549341 -0.000000031541 -425.957371574020 -0.000000024680 -425.957371582186 -0.000000008166 -425.957371583707 -0.000000001521 -425.957371583871 -0.000000000164 -425.957371583895 -0.000000000024 -425.957371583900 -0.000000000006 -425.957371584 19 0.9962 4.212458633741e+02 -2.023745941552e+03 6.586166698676e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9962 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.857556442155 -425.904328059933 -0.046771617778 -425.953723639816 -0.049395579883 -425.964977294648 -0.011253654832 -425.965982554163 -0.001005259515 -425.966532534956 -0.000549980793 -425.966625839209 -0.000093304253 -425.966649713922 -0.000023874713 -425.966655729564 -0.000006015641 -425.966638791990 0.000016937574 -425.966639194369 -0.000000402380 -425.966639267753 -0.000000073384 -425.966639310981 -0.000000043228 -425.966639340765 -0.000000029784 -425.966639351542 -0.000000010777 -425.966639353536 -0.000000001995 -425.966639353692 -0.000000000155 -425.966639353720 -0.000000000028 -425.966639353721 -0.000000000001 -425.966639354 19 1.0124 4.212415534127e+02 -2.023810796065e+03 6.586422731320e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0124 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.868207851625 -425.914437506798 -0.046229655174 -425.962901586271 -0.048464079472 -425.974170427961 -0.011268841690 -425.975159167276 -0.000988739314 -425.975697341053 -0.000538173777 -425.975789723337 -0.000092382285 -425.975811998493 -0.000022275156 -425.975817062161 -0.000005063668 -425.975780282624 0.000036779537 -425.975780642210 -0.000000359586 -425.975780719042 -0.000000076832 -425.975780769410 -0.000000050367 -425.975780805574 -0.000000036164 -425.975780816315 -0.000000010741 -425.975780817718 -0.000000001403 -425.975780817828 -0.000000000109 -425.975780817852 -0.000000000024 -425.975780817858 -0.000000000007 -425.975780818 19 1.0224 4.212395116754e+02 -2.023970745048e+03 6.587125431696e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0224 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.878986171135 -425.924489838330 -0.045503667195 -425.971664643669 -0.047174805338 -425.982846654411 -0.011182010743 -425.983800115726 -0.000953461314 -425.984314573281 -0.000514457555 -425.984403123281 -0.000088550000 -425.984423348984 -0.000020225703 -425.984427692815 -0.000004343831 -425.984390663983 0.000037028832 -425.984391044106 -0.000000380124 -425.984391125795 -0.000000081689 -425.984391178849 -0.000000053054 -425.984391215101 -0.000000036252 -425.984391226068 -0.000000010967 -425.984391227890 -0.000000001822 -425.984391228049 -0.000000000159 -425.984391228076 -0.000000000027 -425.984391228080 -0.000000000004 -425.984391228 19 1.0289 4.212419367650e+02 -2.024232206497e+03 6.588302228358e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0289 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.889590060502 -425.934185524833 -0.044595464331 -425.979705832123 -0.045520307290 -425.990741556853 -0.011035724730 -425.991639346112 -0.000897789260 -425.992123691267 -0.000484345155 -425.992207301252 -0.000083609985 -425.992225313173 -0.000018011920 -425.992229059051 -0.000003745879 -425.992199543010 0.000029516041 -425.992199917387 -0.000000374377 -425.992199993272 -0.000000075885 -425.992200040120 -0.000000046849 -425.992200074150 -0.000000034030 -425.992200085201 -0.000000011051 -425.992200086926 -0.000000001726 -425.992200087060 -0.000000000134 -425.992200087091 -0.000000000031 -425.992200087092 -0.000000000001 -425.992200087 19 1.0331 4.212506746053e+02 -2.024593332461e+03 6.589937625742e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0331 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.899498809265 -425.943099446479 -0.043600637214 -425.986968641624 -0.043869195145 -425.997679460601 -0.010710818977 -425.998510645962 -0.000831185361 -425.998964585228 -0.000453939267 -425.999042918485 -0.000078333256 -425.999058838467 -0.000015919983 -425.999062051104 -0.000003212637 -425.999030765601 0.000031285503 -425.999031087392 -0.000000321791 -425.999031152369 -0.000000064977 -425.999031189693 -0.000000037324 -425.999031220059 -0.000000030366 -425.999031229056 -0.000000008997 -425.999031230510 -0.000000001455 -425.999031230628 -0.000000000118 -425.999031230650 -0.000000000022 -425.999031230657 -0.000000000007 -425.999031231 19 1.0359 4.212669530123e+02 -2.025048827854e+03 6.592000240482e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0359 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.908355552811 -425.950967050188 -0.042611497377 -425.993097428533 -0.042130378344 -426.003587766000 -0.010490337468 -426.004360255488 -0.000772489487 -426.004786457839 -0.000426202351 -426.004859726403 -0.000073268564 -426.004873709894 -0.000013983491 -426.004876412401 -0.000002702508 -426.004842399382 0.000034013020 -426.004842694603 -0.000000295222 -426.004842747767 -0.000000053163 -426.004842776966 -0.000000029200 -426.004842799890 -0.000000022923 -426.004842807092 -0.000000007203 -426.004842808605 -0.000000001513 -426.004842808735 -0.000000000130 -426.004842808755 -0.000000000020 -426.004842808754 0.000000000001 -426.004842809 19 1.0377 4.212906555249e+02 -2.025576407263e+03 6.594381674913e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0377 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.915741179989 -425.957522767569 -0.041781587580 -425.998155435834 -0.040632668265 -426.008507748444 -0.010352312610 -426.009236973580 -0.000729225136 -426.009640359573 -0.000403385993 -426.009709058639 -0.000068699066 -426.009721401163 -0.000012342525 -426.009723638145 -0.000002236982 -426.009698550743 0.000025087402 -426.009698820098 -0.000000269355 -426.009698860070 -0.000000039972 -426.009698880664 -0.000000020593 -426.009698895506 -0.000000014842 -426.009698900465 -0.000000004959 -426.009698901865 -0.000000001400 -426.009698902027 -0.000000000162 -426.009698902056 -0.000000000029 -426.009698902057 -0.000000000001 -426.009698902 19 1.0386 4.213198907390e+02 -2.026123986511e+03 6.596834138255e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0386 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.921071286482 -425.962422514399 -0.041351227917 -426.002281451303 -0.039858936904 -426.012550346258 -0.010268894956 -426.013254159495 -0.000703813236 -426.013642998466 -0.000388838971 -426.013708034312 -0.000065035847 -426.013719277610 -0.000011243298 -426.013721195535 -0.000001917925 -426.013708028910 0.000013166625 -426.013708280966 -0.000000252056 -426.013708307479 -0.000000026513 -426.013708321320 -0.000000013840 -426.013708328535 -0.000000007215 -426.013708331199 -0.000000002664 -426.013708332222 -0.000000001023 -426.013708332395 -0.000000000173 -426.013708332425 -0.000000000029 -426.013708332430 -0.000000000005 -426.013708332 19 1.0391 4.213508086894e+02 -2.026616338838e+03 6.599006660055e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0391 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.924067675777 -425.965537041553 -0.041469365776 -426.005617750124 -0.040080708570 -426.015861038646 -0.010243288522 -426.016563409359 -0.000702370714 -426.016947478909 -0.000384069550 -426.017009927483 -0.000062448574 -426.017020807758 -0.000010880275 -426.017022624544 -0.000001816786 -426.017025641941 -0.000003017396 -426.017025860279 -0.000000218338 -426.017025876071 -0.000000015792 -426.017025885065 -0.000000008994 -426.017025887725 -0.000000002660 -426.017025888683 -0.000000000958 -426.017025889061 -0.000000000378 -426.017025889165 -0.000000000104 -426.017025889198 -0.000000000033 -426.017025889204 -0.000000000006 -426.017025889 19 1.0394 4.213792845437e+02 -2.026971831356e+03 6.600516899007e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0394 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.924389555987 -425.966664895163 -0.042275339176 -426.008218859282 -0.041553964120 -426.018565364450 -0.010346505168 -426.019301282337 -0.000735917886 -426.019692470261 -0.000391187924 -426.019753469944 -0.000060999683 -426.019764930936 -0.000011460993 -426.019766894343 -0.000001963407 -426.019771265509 -0.000004371166 -426.019771537754 -0.000000272245 -426.019771554706 -0.000000016952 -426.019771563158 -0.000000008452 -426.019771564492 -0.000000001335 -426.019771564786 -0.000000000294 -426.019771564845 -0.000000000058 -426.019771564858 -0.000000000014 -426.019771564859 -0.000000000001 -426.019771565 18 1.0396 4.214004497127e+02 -2.027109390611e+03 6.600989056467e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0396 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.921552205328 -425.965458526812 -0.043906321484 -426.010089511344 -0.044630984532 -426.020734214014 -0.010644702671 -426.021553831757 -0.000819617742 -426.021966374532 -0.000412542776 -426.022027857140 -0.000061482608 -426.022041078137 -0.000013220997 -426.022043475877 -0.000002397740 -426.022057529079 -0.000014053202 -426.022057779028 -0.000000249949 -426.022057794692 -0.000000015664 -426.022057803665 -0.000000008973 -426.022057805827 -0.000000002162 -426.022057806728 -0.000000000901 -426.022057807107 -0.000000000379 -426.022057807211 -0.000000000104 -426.022057807238 -0.000000000027 -426.022057807248 -0.000000000010 -426.022057807 19 1.0399 4.214171731043e+02 -2.027031695106e+03 6.600421663395e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0399 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.916331880223 -425.962303904774 -0.045972024551 -426.011241392651 -0.048937487877 -426.022419401215 -0.011178008564 -426.023380045526 -0.000960644311 -426.023821603655 -0.000441558129 -426.023884691150 -0.000063087494 -426.023900356346 -0.000015665196 -426.023903338946 -0.000002982599 -426.023930620147 -0.000027281201 -426.023930844894 -0.000000224748 -426.023930867748 -0.000000022854 -426.023930880210 -0.000000012462 -426.023930886599 -0.000000006389 -426.023930889370 -0.000000002771 -426.023930890197 -0.000000000827 -426.023930890316 -0.000000000118 -426.023930890335 -0.000000000019 -426.023930890345 -0.000000000010 -426.023930890 19 1.0401 4.214162950017e+02 -2.026635491155e+03 6.598379351278e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0401 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.909986542871 -425.958054606962 -0.048068064090 -426.011833864187 -0.053779257226 -426.023592425434 -0.011758561246 -426.024731747721 -0.001139322288 -426.025213600920 -0.000481853198 -426.025281137398 -0.000067536478 -426.025300033327 -0.000018895929 -426.025303716598 -0.000003683272 -426.025327029046 -0.000023312448 -426.025327281163 -0.000000252116 -426.025327316325 -0.000000035163 -426.025327334848 -0.000000018523 -426.025327347047 -0.000000012200 -426.025327351622 -0.000000004575 -426.025327352691 -0.000000001068 -426.025327352809 -0.000000000118 -426.025327352830 -0.000000000021 -426.025327352829 0.000000000001 -426.025327353 19 1.0406 4.214433810705e+02 -2.026385844178e+03 6.596924666887e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0406 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.905466359290 -425.954742953900 -0.049276594610 -426.012503759968 -0.057760806068 -426.024744559280 -0.012240799312 -426.026071933924 -0.001327374644 -426.026574394617 -0.000502460693 -426.026643169112 -0.000068774495 -426.026663678212 -0.000020509100 -426.026667825235 -0.000004147023 -426.026705445919 -0.000037620684 -426.026705726380 -0.000000280461 -426.026705773456 -0.000000047077 -426.026705798037 -0.000000024581 -426.026705815751 -0.000000017714 -426.026705821906 -0.000000006155 -426.026705823069 -0.000000001163 -426.026705823174 -0.000000000105 -426.026705823189 -0.000000000015 -426.026705823190 -0.000000000001 -426.026705823 19 1.0405 4.214118013805e+02 -2.025571982134e+03 6.593015364816e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0405 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.901255753802 -425.951507465298 -0.050251711496 -426.012901605027 -0.061394139728 -426.025766752636 -0.012865147609 -426.027299832188 -0.001533079553 -426.027832796969 -0.000532964780 -426.027905398137 -0.000072601168 -426.027928366739 -0.000022968601 -426.027933073478 -0.000004706739 -426.027965043723 -0.000031970245 -426.027965322004 -0.000000278281 -426.027965375506 -0.000000053501 -426.027965404316 -0.000000028810 -426.027965426405 -0.000000022089 -426.027965433537 -0.000000007132 -426.027965434554 -0.000000001017 -426.027965434641 -0.000000000087 -426.027965434653 -0.000000000013 -426.027965434656 -0.000000000003 -426.027965435 19 1.0412 4.214158395110e+02 -2.024872329615e+03 6.589459006005e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0412 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.896727034231 -425.947630705367 -0.050903671135 -426.012916658561 -0.065285953194 -426.026484903039 -0.013568244479 -426.028294009137 -0.001809106097 -426.028857363032 -0.000563353895 -426.028932495025 -0.000075131993 -426.028957465983 -0.000024970958 -426.028962793816 -0.000005327832 -426.028996239366 -0.000033445550 -426.028996541596 -0.000000302230 -426.028996605861 -0.000000064265 -426.028996641403 -0.000000035542 -426.028996668780 -0.000000027377 -426.028996677296 -0.000000008516 -426.028996678298 -0.000000001002 -426.028996678385 -0.000000000087 -426.028996678395 -0.000000000010 -426.028996678 18 1.0413 4.214069844214e+02 -2.024100080599e+03 6.585641304868e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0413 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.897385280183 -425.948225727568 -0.050840447385 -426.013668832823 -0.065443105255 -426.027357405218 -0.013688572396 -426.029184308165 -0.001826902947 -426.029743782033 -0.000559473868 -426.029818014678 -0.000074232644 -426.029842845828 -0.000024831150 -426.029848054110 -0.000005208282 -426.029883406040 -0.000035351931 -426.029883694803 -0.000000288763 -426.029883754141 -0.000000059338 -426.029883786988 -0.000000032848 -426.029883811516 -0.000000024528 -426.029883819822 -0.000000008306 -426.029883820785 -0.000000000963 -426.029883820863 -0.000000000078 -426.029883820871 -0.000000000008 -426.029883820867 0.000000000004 -426.029883821 19 1.0416 4.214024400952e+02 -2.023406503117e+03 6.582190014940e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0416 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.893081370045 -425.944112613881 -0.051031243836 -426.013360341344 -0.069247727462 -426.027887801723 -0.014527460379 -426.030079549922 -0.002191748199 -426.030677369748 -0.000597819826 -426.030754916900 -0.000077547152 -426.030782145475 -0.000027228574 -426.030788148052 -0.000006002577 -426.030818989704 -0.000030841652 -426.030819298094 -0.000000308391 -426.030819367997 -0.000000069902 -426.030819407743 -0.000000039746 -426.030819437219 -0.000000029476 -426.030819446960 -0.000000009741 -426.030819447894 -0.000000000934 -426.030819447977 -0.000000000083 -426.030819447982 -0.000000000005 -426.030819448 18 1.0418 4.213872924577e+02 -2.022627715340e+03 6.578395227404e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0418 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.893649612143 -425.944552205102 -0.050902592958 -426.014062093800 -0.069509888699 -426.028723761528 -0.014661667728 -426.030953961849 -0.002230200321 -426.031548939465 -0.000594977616 -426.031625572324 -0.000076632859 -426.031652609138 -0.000027036814 -426.031658545716 -0.000005936578 -426.031692462886 -0.000033917170 -426.031692761883 -0.000000298997 -426.031692829253 -0.000000067369 -426.031692867383 -0.000000038130 -426.031692895256 -0.000000027873 -426.031692905117 -0.000000009861 -426.031692906013 -0.000000000896 -426.031692906088 -0.000000000074 -426.031692906102 -0.000000000014 -426.031692906 18 1.0421 4.213845798448e+02 -2.021974634807e+03 6.575125622742e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0421 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.890713051775 -425.941448269817 -0.050735218042 -426.013598198057 -0.072149928240 -426.029071762058 -0.015473564001 -426.031644042176 -0.002572280117 -426.032269020654 -0.000624978479 -426.032346865074 -0.000077844420 -426.032375295460 -0.000028430385 -426.032381735116 -0.000006439656 -426.032408639854 -0.000026904738 -426.032408956229 -0.000000316375 -426.032409027855 -0.000000071626 -426.032409068783 -0.000000040928 -426.032409097763 -0.000000028980 -426.032409108319 -0.000000010557 -426.032409109262 -0.000000000943 -426.032409109347 -0.000000000085 -426.032409109356 -0.000000000009 -426.032409109 18 1.0420 4.213765295955e+02 -2.021226906698e+03 6.571448291003e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0420 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.889177714251 -425.939505188853 -0.050327474602 -426.013255356260 -0.073750167407 -426.029465615369 -0.016210259109 -426.032339937331 -0.002874321962 -426.032992080000 -0.000652142669 -426.033072214794 -0.000080134794 -426.033102635238 -0.000030420444 -426.033109779755 -0.000007144517 -426.033139057188 -0.000029277434 -426.033139390117 -0.000000332928 -426.033139467028 -0.000000076911 -426.033139510795 -0.000000043767 -426.033139541830 -0.000000031035 -426.033139553469 -0.000000011639 -426.033139554462 -0.000000000993 -426.033139554550 -0.000000000087 -426.033139554561 -0.000000000011 -426.033139555 18 1.0427 4.213649699152e+02 -2.020650961773e+03 6.568606322448e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0427 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 99.806 2.622 115.759 2.485 6.646 88.520 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 C C C C H H H H H H H H C C C H C H H H C H H O 13 13 13 13 1 1 1 1 1 1 1 1 13 13 13 1 13 1 1 1 13 1 1 17 0.00030 -0.20490 0.04165 -0.08353 -0.00158 -0.00409 0.01366 0.01347 -0.01295 -0.00179 0.00097 -0.00011 -0.07578 0.10908 0.12638 -0.00844 -0.02842 -0.00988 0.00325 0.01152 -0.02628 0.00991 0.01452 0.01496 0.16921 -115.17101 23.41088 -46.95010 -3.52379 -9.13726 30.52264 30.10114 -28.94225 -3.99261 2.15915 -0.23541 -42.59824 61.31366 71.04039 -18.86928 -15.97304 -22.07586 7.27198 25.74237 -14.76993 22.14432 32.44032 -4.53483 0.06038 -41.09588 8.35358 -16.75296 -1.25737 -3.26040 10.89124 10.74084 -10.32732 -1.42466 0.77044 -0.08400 -15.20011 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-0.005618 -0.000562 0.005147 -0.005178 -0.001345 -0.035434 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 0.007361 -0.391459 0.004498 0.013254 -0.004977 0.002204 -0.015426 -0.002632 0.000334 0.005786 0.002746 0.008242 -0.005012 -0.011556 0.066760 -0.029990 0.001499 0.048815 -0.008000 -0.002276 -0.001155 0.004701 0.001711 0.042137 0.002026 0.028728 -0.001569 -0.035178 -0.002581 0.009507 -0.004986 0.014539 0.000095 0.002038 -0.009917 -0.004568 0.040493 0.015122 -0.259221 -0.008928 0.005567 0.007046 -0.001102 0.006932 -0.000616 -0.003606 0.006205 0.005925 0.003873 0.004412 0.007548 0.013185 -0.002047 -0.003047 0.036291 -0.073231 0.013283 -0.004230 0.002300 0.000922 0.079626 -0.263074 -0.217687 0.009499 0.005638 0.012219 0.000117 -0.004482 -0.002748 -0.001675 0.002352 0.011817 -0.5503 0.8224 -0.1444 -0.6045 -0.2732 0.7483 0.5759 0.499 0.6475 -0.0101 0.0011 0.009 -1.36 0.154 1.206 -0.485 0.055 0.43 -0.454 0.051 0.402 1 C 13 0.9689 0.2469 -0.0178 -0.0619 0.311 0.9484 -0.2397 0.9178 -0.3166 -1.0884 0.5395 0.5489 -146.049 72.395 73.654 -52.114 25.832 26.282 -48.717 24.148 24.568 2 C 13 -0.4655 0.8267 -0.3159 0.885 0.4306 -0.1772 0.0104 0.3621 0.9321 -0.0122 -6.0E-4 0.0128 -1.634 -0.084 1.718 -0.583 -0.03 0.613 -0.545 -0.028 0.573 3 C 13 0.9213 -0.1578 0.3554 0.3569 0.7058 -0.612 -0.1542 0.6907 0.7065 -0.0733 0.029 0.0443 -9.84 3.896 5.944 -3.511 1.39 2.121 -3.282 1.3 1.983 4 C 13 0.9253 0.3391 0.1697 -0.3783 0.856 0.3524 -0.0258 -0.3903 0.9203 -0.0117 0.0043 0.0074 -6.236 2.28 3.956 -2.225 0.814 1.412 -2.08 0.761 1.32 5 H 1 0.7679 -0.1939 -0.6105 0.4349 0.8576 0.2746 0.4704 -0.4763 0.7429 -0.0131 0.0053 0.0078 -7.001 2.851 4.15 -2.498 1.017 1.481 -2.335 0.951 1.384 6 H 1 0.0104 -0.2543 0.9671 0.9701 0.2371 0.0519 -0.2425 0.9376 0.2491 -0.0778 0.0045 0.0733 -41.484 2.389 39.095 -14.803 0.853 13.95 -13.838 0.797 13.041 7 H 1 -0.0946 0.726 0.6811 0.9776 0.1969 -0.074 0.1879 -0.6589 0.7284 -0.0776 0.0052 0.0724 -41.421 2.773 38.648 -14.78 0.99 13.791 -13.817 0.925 12.892 8 H 1 -0.0074 0.8164 -0.5774 -0.1882 0.566 0.8026 0.9821 0.1146 0.1495 -0.0192 0.0089 0.0104 -10.264 4.742 5.523 -3.662 1.692 1.971 -3.424 1.582 1.842 9 H 1 -0.2126 0.9637 0.1616 -0.6053 -0.2597 0.7525 0.7671 0.0622 0.6385 -0.0192 0.0085 0.0107 -10.257 4.537 5.719 -3.66 1.619 2.041 -3.421 1.513 1.908 10 H 1 0.4988 -0.1764 0.8486 -0.1421 0.9492 0.2808 0.855 0.2607 -0.4484 -0.0143 0.0048 0.0096 -7.645 2.547 5.098 -2.728 0.909 1.819 -2.55 0.85 1.7 11 H 1 -0.3781 0.9117 -0.1608 0.2764 0.277 0.9203 0.8835 0.3035 -0.3567 -0.0138 0.0011 0.0127 -7.356 0.577 6.779 -2.625 0.206 2.419 -2.454 0.192 2.261 12 H 1 -0.1256 -0.2249 0.9662 0.9858 -0.1376 0.0961 0.1113 0.9646 0.239 -0.2297 0.0954 0.1343 -30.824 12.804 18.02 -10.999 4.569 6.43 -10.282 4.271 6.011 13 C 13 0.9401 0.3309 0.0814 -0.3403 0.8988 0.2764 0.0183 -0.2875 0.9576 -0.3318 -0.3108 0.6427 -44.529 -41.711 86.24 -15.889 -14.883 30.773 -14.853 -13.913 28.767 14 C 13 0.7947 -0.6025 0.0743 0.5544 0.7702 0.3154 -0.2472 -0.2094 0.9461 -0.3812 -0.361 0.7422 -51.152 -48.449 99.601 -18.252 -17.288 35.54 -17.062 -16.161 33.223 15 C 13 0.9339 0.3418 0.1047 -0.0052 -0.28 0.96 -0.3574 0.8971 0.2597 -0.0465 -6.0E-4 0.0472 -24.837 -0.34 25.177 -8.862 -0.121 8.984 -8.285 -0.114 8.398 16 H 1 -0.4475 -0.4746 0.7579 0.7125 -0.7015 -0.0186 0.5405 0.5317 0.6521 -0.0074 -0.0012 0.0086 -0.995 -0.161 1.156 -0.355 -0.057 0.412 -0.332 -0.054 0.386 17 C 13 0.797 -0.6031 0.0318 -0.186 -0.1951 0.963 0.5746 0.7734 0.2676 -0.0523 -0.001 0.0533 -27.926 -0.516 28.442 -9.965 -0.184 10.149 -9.315 -0.172 9.487 18 H 1 0.4638 0.6644 0.5861 -0.2767 -0.5198 0.8082 0.8416 -0.537 -0.0573 -0.0064 -0.0053 0.0117 -3.392 -2.836 6.228 -1.21 -1.012 2.222 -1.131 -0.946 2.078 19 H 1 -0.4116 0.4995 0.7623 0.5767 0.7904 -0.2065 0.7057 -0.3547 0.6133 -0.0072 -0.0028 0.01 -3.864 -1.475 5.339 -1.379 -0.526 1.905 -1.289 -0.492 1.781 20 H 1 0.5493 0.793 0.2634 0.8351 -0.5319 -0.1402 -0.0289 -0.297 0.9544 -0.0044 -0.0016 0.006 -0.592 -0.216 0.808 -0.211 -0.077 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