Gaussian 16 27-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 26 26 (5D, 7F) def2SVP 148.11710000000002 0 1 AuxInfo=1/0/N:1;2;3;5;7;12;13;14;15;16;19;26;4;6;8;9;10;11;17;18;20;21;22;23;24;25/rA:26nC0C0C0H0C0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8934,.1333,-.3985;-1.2872,-1.0313,.1474;-1.6687,1.215,-.5317;-.6739,-1.7546,.6907;-2.9286,1.0802,.3033;-1.5951,1.9459,-1.3425;-3.5176,-.298,-.0592;-3.682,1.8505,.0799;-2.7156,1.1263,1.3842;-3.879,-.2783,-1.1011;-4.3627,-.559,.5952;1.3757,.1455,-.072;1.7016,.2068,1.3958;2.0176,-1.0877,-.7382;2.088,1.4032,-.4537;2.868,.5486,.5112;1.245,1.0402,1.9421;1.7359,-.7296,1.9629;3.4123,-.7145,-.1957;1.9077,-1.074,-1.831;1.6009,-2.0345,-.3665;1.6553,2.3262,-.0485;2.4572,1.4998,-1.48;3.8519,-1.4366,.5057;4.1649,-.4797,-.9606;-2.5897,-1.3812,.0648; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9649579.1.houk_pod_xgold.q/Gau-14264.inp" -scrdir="/work/9649579.1.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 I-TS-cyclohexadiene-O-1-fo_tight_redo_irc 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 12 12 12 1 12 1 12 1 1 1 1 12 12 12 12 12 1 1 12 1 1 1 1 1 1 16 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 0 0 0 1 0 1 0 1 1 1 1 0 0 0 0 0 1 1 0 1 1 1 1 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 -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 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 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. -10.31365 -10.31252 -10.30599 -10.30495 -10.30374 -10.29121 -10.28232 -1.15915 -1.04456 -0.89698 -0.85617 -0.84419 -0.78334 -0.74346 -0.72724 -0.71630 -0.65498 -0.61336 -0.59436 -0.58022 -0.57845 -0.56219 -0.55825 -0.53227 -0.50971 -0.48767 -0.47748 -0.46977 -0.46900 -0.46569 -0.45815 -0.45207 -0.43572 -0.39972 -0.39401 -0.38799 -0.34023 -0.31150 -0.23876 0.01012 0.11745 0.13142 0.14490 0.15698 0.16143 0.17251 0.17718 0.18587 0.19235 0.20259 0.20371 0.21723 0.22458 0.22752 0.23956 0.24769 0.26042 0.26254 0.26489 0.28664 0.30378 0.31224 0.32644 0.33660 0.35335 0.38004 0.39444 0.44564 0.44923 0.45941 0.48266 0.49915 0.50413 0.51908 0.54049 0.56289 0.56835 0.57687 0.59046 0.59753 0.60583 0.63043 0.63861 0.65438 0.66331 0.66814 0.67847 0.69856 0.70688 0.71241 0.71477 0.72145 0.72721 0.73744 0.74065 0.74697 0.75037 0.75400 0.76181 0.76484 0.76931 0.77940 0.78186 0.78776 0.79436 0.80130 0.80788 0.81305 0.82883 0.83955 0.85860 0.86938 0.88586 0.92000 0.93045 0.93950 0.96476 0.98776 1.00382 1.04038 1.05643 1.06139 1.08704 1.12115 1.18594 1.21091 1.22487 1.27011 1.30584 1.31739 1.36280 1.38514 1.41392 1.44185 1.45657 1.48719 1.51139 1.52586 1.54951 1.59251 1.60959 1.65989 1.66726 1.67213 1.70985 1.71715 1.73272 1.75070 1.76609 1.77643 1.80076 1.80264 1.81133 1.81974 1.82999 1.84545 1.84747 1.86068 1.87785 1.88334 1.89669 1.89701 1.90046 1.90570 1.92257 1.92772 1.94196 1.94691 1.95876 1.97036 1.98631 1.99627 2.03731 2.05178 2.06352 2.07692 2.09203 2.09682 2.10667 2.12036 2.12881 2.15135 2.17400 2.18871 2.24395 2.25856 2.27108 2.29301 2.31266 2.32616 2.34414 2.35589 2.37413 2.43485 2.44391 2.45279 2.47690 2.50821 2.52119 2.56976 2.59182 2.60772 2.62896 2.64647 2.66352 2.70115 2.71570 2.72281 2.76360 2.78427 2.86000 2.89637 2.89962 2.90801 2.91777 2.92483 2.93621 2.96596 2.97202 2.98326 3.00785 3.01818 3.02944 3.06323 3.09913 3.10261 3.14904 3.16403 3.17034 3.21057 3.28053 3.54440 3.62574 -19.28719 -10.35306 -10.35193 -10.32411 -10.31730 -10.31365 -10.31252 -10.30599 -10.30495 -10.30374 -10.29121 -10.28232 -1.15915 -1.04456 -0.89698 -0.85617 -0.84419 -0.78334 -0.74346 -0.72724 -0.71630 -0.65498 -0.61336 -0.59436 -0.58022 -0.57845 -0.56219 -0.55825 -0.53227 -0.50971 -0.48767 -0.47748 -0.46977 -0.46900 -0.46569 -0.45815 -0.45207 -0.43572 -0.39972 -0.39401 -0.38799 -0.34023 -0.31150 -0.23876 0.01012 0.11745 0.13142 0.14490 0.15698 0.16143 0.17251 0.17718 0.18587 0.19235 0.20259 0.20371 0.21723 0.22458 0.22752 0.23956 0.24769 0.26042 0.26254 0.26489 0.28664 0.30378 0.31224 0.32644 0.33660 0.35335 0.38004 0.39444 0.44564 0.44923 0.45941 0.48266 0.49915 0.50413 0.51908 0.54049 0.56289 0.56835 0.57687 0.59046 0.59753 0.60583 0.63043 0.63861 0.65438 0.66331 0.66814 0.67847 0.69856 0.70688 0.71241 0.71477 0.72145 0.72721 0.73744 0.74065 0.74697 0.75037 0.75400 0.76181 0.76484 0.76931 0.77940 0.78186 0.78776 0.79436 0.80130 0.80788 0.81305 0.82883 0.83955 0.85860 0.86938 0.88586 0.92000 0.93045 0.93950 0.96476 0.98776 1.00382 1.04038 1.05643 1.06139 1.08704 1.12115 1.18594 1.21091 1.22487 1.27011 1.30584 1.31739 1.36280 1.38514 1.41392 1.44185 1.45657 1.48719 1.51139 1.52586 1.54951 1.59251 1.60959 1.65989 1.66726 1.67213 1.70985 1.71715 1.73272 1.75070 1.76609 1.77643 1.80076 1.80264 1.81133 1.81974 1.82999 1.84545 1.84747 1.86068 1.87785 1.88334 1.89669 1.89701 1.90046 1.90570 1.92257 1.92772 1.94196 1.94691 1.95876 1.97036 1.98631 1.99627 2.03731 2.05178 2.06352 2.07692 2.09203 2.09682 2.10667 2.12036 2.12881 2.15135 2.17400 2.18871 2.24395 2.25856 2.27108 2.29301 2.31266 2.32616 2.34414 2.35589 2.37413 2.43485 2.44391 2.45279 2.47690 2.50821 2.52119 2.56976 2.59182 2.60772 2.62896 2.64647 2.66352 2.70115 2.71570 2.72281 2.76360 2.78427 2.86000 2.89637 2.89962 2.90801 2.91777 2.92483 2.93621 2.96596 2.97202 2.98326 3.00785 3.01818 3.02944 3.06323 3.09913 3.10261 3.14904 3.16403 3.17034 3.21057 3.28053 3.54440 3.62574 -0.5429 0.1932 0.1236 0.5894 -69.1860 -72.8374 -71.2095 -6.4516 -3.0159 -2.5296 1.8916 -1.7598 -0.1318 -6.4516 -3.0159 -2.5296 -56.4973 -3.0002 0.2368 0.9395 -0.9887 -11.8058 -3.5475 -1.6766 0.3636 -3.8264 -2524.4844 -502.6661 -266.8402 -56.8632 -47.0758 -7.3650 -10.5178 -12.9874 -4.7494 -540.5802 -472.3285 -124.9194 -20.3677 1.3963 0.5707 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;5;7;12;13;14;15;16;19;26;4;6;8;9;10;11;17;18;20;21;22;23;24;25/rA:26nC0C0C0H0C0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.548,.1087,-.2199;-1.1685,-1.0912,.1245;-1.4147,1.1979,-.4153;-.6135,-1.9887,.4035;-2.8082,1.0827,.1667;-1.0589,2.1624,-.7825;-3.4169,-.2825,-.1163;-3.4849,1.8665,-.2044;-2.7419,1.2187,1.2641;-3.7429,-.3516,-1.1685;-4.2894,-.4815,.5241;.998,.135,-.1216;1.6258,.2101,1.3218;1.8452,-1.0298,-.7339;1.9335,1.3513,-.4583;2.8538,.609,.5168;1.1853,1.0306,1.9056;1.6571,-.7172,1.9149;3.2777,-.6497,-.2063;1.7861,-1.0366,-1.8326;1.523,-2.018,-.3738;1.5519,2.3015,-.0581;2.2658,1.4742,-1.5005;3.6968,-1.4118,.4666;3.9959,-.4661,-1.0181;-2.4929,-1.3311,.1353; 0.000000 1.394085 0.000000 1.405625 2.364791 0.000000 2.189030 1.091444 3.386252 0.000000 2.491230 2.723229 1.514456 3.782263 0.000000 2.189781 3.379449 1.091622 4.340064 2.264203 0.000000 2.897291 2.401519 2.507936 3.322682 1.521301 3.461414 0.000000 3.422763 3.771195 2.185637 4.845265 1.100048 2.511404 2.151867 0.000000 2.871788 3.018229 2.140566 3.944284 1.107805 2.812752 2.148215 1.768737 0.000000 3.364406 2.974335 2.896335 3.865837 2.171075 3.697671 1.103711 2.432223 3.063570 0.000000 3.859993 3.204871 3.459242 3.974679 2.183642 4.374135 1.100411 2.586667 2.415160 1.783359 0.000000 1.549334 2.501585 2.652768 2.717098 3.932898 2.962733 4.434580 4.806348 4.132885 4.879444 5.362181 0.000000 2.666881 3.306804 3.638361 3.269891 4.664241 3.930234 5.266816 5.584956 4.482926 5.944736 6.008625 1.575746 0.000000 2.699624 3.134236 3.961246 2.873808 5.189159 4.315792 5.350703 6.089243 5.485328 5.645936 6.286229 1.565068 2.410611 0.000000 2.785465 3.991011 3.352015 4.287819 4.790195 3.117279 5.604738 5.448747 4.984292 5.968747 6.561120 1.570972 2.136719 2.398562 0.000000 3.516440 4.384503 4.408615 4.333955 5.692507 4.405711 6.365335 6.502345 5.678174 6.876029 7.225952 2.018978 1.521597 2.294950 1.532527 0.000000 2.893416 3.635235 3.489197 3.822039 4.355929 3.680101 5.195456 5.192459 3.983647 5.970592 5.845272 2.224076 1.099120 3.412809 2.500087 2.211437 0.000000 3.178336 3.365912 4.305053 3.009387 5.121923 4.790056 5.482721 6.132461 4.849934 6.229069 6.111498 2.303886 1.101243 2.673761 3.160245 2.268450 1.810420 0.000000 3.900202 4.480333 5.047419 4.160095 6.338606 5.200584 6.705288 7.215547 6.472103 7.092545 7.604118 2.412505 2.408976 1.573124 2.423727 1.512247 3.414911 2.670279 0.000000 3.059513 3.544423 4.152970 3.415365 5.440166 4.407962 5.530402 6.233946 5.931111 5.610727 6.540126 2.218422 3.395577 1.100327 2.759090 3.060644 4.313722 3.763271 2.240421 0.000000 2.972472 2.889886 4.355921 2.273716 5.353966 4.930384 5.242215 6.340093 5.598896 5.580191 6.078708 2.230400 2.801777 1.100067 3.395262 3.076584 3.821465 2.635918 2.231438 1.777747 0.000000 3.040440 4.352564 3.185357 4.827808 4.532813 2.713035 5.600872 5.057694 4.621409 6.025540 6.496520 2.237083 2.506669 3.411711 1.099354 2.211290 2.367620 3.607835 3.421965 3.787675 4.331100 0.000000 3.379679 4.584421 3.847107 4.889540 5.355148 3.470231 6.106972 5.907948 5.725801 6.288750 7.133997 2.302694 3.157981 2.652289 1.100789 2.272380 3.600767 4.103413 2.685194 2.577779 3.743942 1.809502 0.000000 4.560842 4.887839 5.806510 4.349208 6.973244 6.078735 7.226314 7.922976 7.000802 7.690702 8.040372 3.165742 2.766023 2.239454 3.405713 2.190110 3.787263 2.596225 1.099561 3.012903 2.408145 4.320152 3.774402 0.000000 4.649202 5.326170 5.692771 5.058307 7.077989 5.702252 7.469753 7.878184 7.310592 7.741176 8.427636 3.186360 3.398518 2.241423 2.805337 2.194556 4.322917 3.759756 1.099370 2.423295 2.989828 3.814989 2.644067 1.785496 0.000000 2.445747 1.345974 2.803818 2.009103 2.434440 3.886238 1.420061 3.365091 2.799558 2.054714 2.024921 3.794947 4.554844 4.434614 5.209657 5.700609 4.716033 4.557017 5.820740 4.718990 4.105903 5.440009 5.761143 6.199086 6.647077 0.000000 2.4542099 0.5666560 0.5125974 Grimme-D2 -0.0171877587 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= 250 250 250 250 250 MxSgAt= 26 MxSgA2= 26. 0 forward 148.11710000000002 0 1 AuxInfo=1/0/N:1;2;3;5;7;12;13;14;15;16;19;26;4;6;8;9;10;11;17;18;20;21;22;23;24;25/rA:26nC0C0C0H0C0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8934,.1333,-.3985;-1.2872,-1.0313,.1474;-1.6687,1.215,-.5317;-.6739,-1.7546,.6907;-2.9286,1.0802,.3033;-1.5951,1.9459,-1.3425;-3.5176,-.298,-.0592;-3.682,1.8505,.0799;-2.7156,1.1263,1.3842;-3.879,-.2783,-1.1011;-4.3627,-.559,.5952;1.3757,.1455,-.072;1.7016,.2068,1.3958;2.0176,-1.0877,-.7382;2.088,1.4032,-.4537;2.868,.5486,.5112;1.245,1.0402,1.9421;1.7359,-.7296,1.9629;3.4123,-.7145,-.1957;1.9077,-1.074,-1.831;1.6009,-2.0345,-.3665;1.6553,2.3262,-.0485;2.4572,1.4998,-1.48;3.8519,-1.4366,.5057;4.1649,-.4797,-.9606;-2.5897,-1.3812,.0648; 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;5;7;12;13;14;15;16;19;26;4;6;8;9;10;11;17;18;20;21;22;23;24;25/rA:26nC0C0C0H0C0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8934,.1333,-.3985;-1.2872,-1.0313,.1473;-1.6687,1.215,-.5317;-.6739,-1.7546,.6907;-2.9286,1.0802,.3033;-1.5951,1.9459,-1.3425;-3.5176,-.298,-.0592;-3.682,1.8505,.0799;-2.7156,1.1263,1.3842;-3.879,-.2783,-1.1011;-4.3627,-.559,.5952;1.3757,.1455,-.072;1.7016,.2068,1.3958;2.0176,-1.0877,-.7382;2.088,1.4032,-.4537;2.868,.5486,.5112;1.245,1.0402,1.9421;1.7359,-.7296,1.9629;3.4123,-.7145,-.1957;1.9077,-1.074,-1.831;1.6009,-2.0345,-.3666;1.6553,2.3262,-.0485;2.4572,1.4998,-1.48;3.8519,-1.4366,.5057;4.1649,-.4797,-.9606;-2.5897,-1.3812,.0648; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0171235803 1 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;5;7;12;13;14;15;16;19;26;4;6;8;9;10;11;17;18;20;21;22;23;24;25/rA:26nC0C0C0H0C0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8964,.1428,-.4095;-1.2829,-1.0207,.1422;-1.6712,1.2241,-.5381;-.6652,-1.7408,.6849;-2.925,1.089,.3064;-1.6043,1.9538,-1.3507;-3.5141,-.29,-.0535;-3.6809,1.8583,.0879;-2.7046,1.1354,1.3857;-3.8802,-.2704,-1.0938;-4.356,-.5517,.6047;1.3994,.155,-.069;1.7191,.2154,1.3984;2.0361,-1.0793,-.7372;2.1072,1.4135,-.4515;2.8854,.556,.5127;1.2636,1.0488,1.9456;1.7527,-.7216,1.9645;3.4308,-.7072,-.1943;1.9256,-1.0645,-1.8299;1.6179,-2.0256,-.3661;1.676,2.3368,-.0459;2.4766,1.5095,-1.4777;3.8702,-1.4294,.5072;4.1841,-.4722,-.9585;-2.5852,-1.3731,.0663; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0172518895 1 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;5;7;12;13;14;15;16;19;26;4;6;8;9;10;11;17;18;20;21;22;23;24;25/rA:26nC0C0C0H0C0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8696,.1412,-.3872;-1.2707,-1.0243,.1529;-1.6454,1.2234,-.525;-.6617,-1.7509,.6968;-2.9114,1.0889,.3005;-1.5651,1.9557,-1.3341;-3.5003,-.2884,-.0646;-3.6622,1.8602,.0722;-2.7058,1.1349,1.383;-3.8571,-.2686,-1.108;-4.3486,-.5487,.5861;1.3728,.1536,-.0747;1.705,.2158,1.3935;2.0199,-1.0786,-.7388;2.0895,1.4105,-.4555;2.8714,.5588,.51;1.2472,1.0491,1.9391;1.7399,-.72,1.9618;3.4146,-.7041,-.1968;1.9106,-1.0659,-1.8318;1.6047,-2.0259,-.3667;1.6554,2.3332,-.0508;2.4585,1.5077,-1.4819;3.8544,-1.4262,.5046;4.1666,-.4696,-.9623;-2.5735,-1.3717,.0637; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0172906118 2 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;5;7;12;13;14;15;16;19;26;4;6;8;9;10;11;17;18;20;21;22;23;24;25/rA:26nC0C0C0H0C0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8506,.1412,-.38;-1.2685,-1.0268,.1537;-1.638,1.2226,-.5198;-.662,-1.7635,.6877;-2.9093,1.0874,.2958;-1.5375,1.9718,-1.3113;-3.4984,-.2884,-.068;-3.6563,1.8605,.0619;-2.7086,1.1351,1.3794;-3.8474,-.2702,-1.1143;-4.351,-.5473,.5773;1.3527,.1531,-.0794;1.7028,.2153,1.3894;2.0148,-1.0768,-.7387;2.0856,1.4072,-.4556;2.8736,.5618,.5119;1.2431,1.0487,1.9336;1.7348,-.7195,1.9598;3.4096,-.7019,-.1972;1.9064,-1.0657,-1.8319;1.6015,-2.0249,-.3663;1.6493,2.3291,-.0509;2.4512,1.507,-1.4832;3.8478,-1.4256,.5031;4.1591,-.4684,-.9652;-2.5719,-1.3701,.0673; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0173050854 3 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;5;7;12;13;14;15;16;19;26;4;6;8;9;10;11;17;18;20;21;22;23;24;25/rA:26nC0C0C0H0C0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.831,.1413,-.3753;-1.2685,-1.0295,.1538;-1.6367,1.2233,-.518;-.6616,-1.7785,.6703;-2.9093,1.0858,.2915;-1.5158,1.993,-1.2867;-3.4985,-.2888,-.069;-3.6551,1.8593,.0562;-2.7082,1.1354,1.3753;-3.844,-.2722,-1.1168;-4.3542,-.5459,.5729;1.3291,.1517,-.0854;1.703,.2146,1.3854;2.0118,-1.0751,-.7381;2.0845,1.4036,-.4553;2.8821,.5656,.5155;1.2436,1.0488,1.9285;1.7323,-.7189,1.9585;3.4074,-.6998,-.1965;1.9069,-1.0654,-1.8315;1.6024,-2.0246,-.3651;1.6491,2.3252,-.0492;2.448,1.5067,-1.4836;3.8436,-1.4256,.5025;4.1545,-.468,-.9673;-2.5722,-1.3689,.0708; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0173163229 4 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;5;7;12;13;14;15;16;19;26;4;6;8;9;10;11;17;18;20;21;22;23;24;25/rA:26nC0C0C0H0C0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8122,.1412,-.3703;-1.2683,-1.0312,.153;-1.6351,1.2236,-.517;-.6618,-1.79,.6544;-2.9096,1.0843,.2877;-1.5016,2.0086,-1.2666;-3.499,-.2893,-.0697;-3.6552,1.8582,.053;-2.7072,1.1353,1.3718;-3.8437,-.2741,-1.1177;-4.3563,-.5447,.5712;1.3038,.1503,-.0918;1.7035,.2139,1.3809;2.0087,-1.073,-.7373;2.0838,1.3994,-.4545;2.8919,.5693,.5197;1.2458,1.0487,1.9247;1.731,-.7182,1.9575;3.4056,-.6974,-.1954;1.9092,-1.0651,-1.8313;1.6047,-2.0247,-.3641;1.6513,2.3219,-.0473;2.4466,1.5066,-1.4832;3.8404,-1.426,.5019;4.1513,-.4683,-.9686;-2.5725,-1.3676,.0737; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0173285157 5 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;5;7;12;13;14;15;16;19;26;4;6;8;9;10;11;17;18;20;21;22;23;24;25/rA:26nC0C0C0H0C0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7933,.1409,-.3649;-1.2679,-1.0324,.1519;-1.6331,1.2234,-.5162;-.6622,-1.7998,.6405;-2.9096,1.0828,.2842;-1.4902,2.0211,-1.2498;-3.4996,-.2896,-.0702;-3.6549,1.8572,.0503;-2.7061,1.135,1.3686;-3.8442,-.2759,-1.1183;-4.3577,-.5437,.5705;1.2779,.1489,-.0981;1.704,.2131,1.3762;2.0053,-1.0708,-.7365;2.083,1.3951,-.4535;2.9017,.5728,.5237;1.2483,1.0483,1.9217;1.7299,-.7176,1.9563;3.404,-.6947,-.1941;1.9118,-1.065,-1.8311;1.6072,-2.025,-.3634;1.6539,2.3191,-.0456;2.4454,1.5063,-1.4826;3.8373,-1.4266,.5012;4.1482,-.4688,-.9699;-2.5726,-1.3662,.0764; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0173429070 6 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;5;7;12;13;14;15;16;19;26;4;6;8;9;10;11;17;18;20;21;22;23;24;25/rA:26nC0C0C0H0C0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7743,.1406,-.359;-1.2671,-1.0333,.1506;-1.6305,1.2228,-.5155;-.6628,-1.8089,.6274;-2.9095,1.0813,.2808;-1.4796,2.0322,-1.2343;-3.5003,-.2899,-.0706;-3.654,1.8565,.0474;-2.7049,1.1344,1.3654;-3.8449,-.2779,-1.1188;-4.3588,-.5428,.5701;1.2519,.1476,-.1042;1.7043,.2124,1.3712;2.0014,-1.0683,-.7358;2.0819,1.3906,-.4524;2.9108,.576,.5275;1.2508,1.0476,1.9193;1.7286,-.7169,1.9548;3.4024,-.6918,-.1926;1.9143,-1.0651,-1.831;1.6098,-2.0255,-.363;1.6568,2.3167,-.0443;2.4439,1.5059,-1.4818;3.8339,-1.4273,.5003;4.145,-.4694,-.9713;-2.5725,-1.3647,.0788; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0173601126 7 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;5;7;12;13;14;15;16;19;26;4;6;8;9;10;11;17;18;20;21;22;23;24;25/rA:26nC0C0C0H0C0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.755,.1403,-.3526;-1.2658,-1.034,.1492;-1.6271,1.2219,-.5148;-.6634,-1.818,.6144;-2.9091,1.0796,.2773;-1.4688,2.0425,-1.2189;-3.501,-.2902,-.0711;-3.6524,1.856,.044;-2.7039,1.1337,1.3621;-3.8456,-.2801,-1.1192;-4.3597,-.5419,.5699;1.2261,.1466,-.1101;1.7044,.2118,1.366;1.9971,-1.0657,-.735;2.0803,1.386,-.4512;2.919,.5788,.5309;1.2533,1.0467,1.9174;1.7272,-.7163,1.953;3.4007,-.6888,-.1911;1.9166,-1.0654,-1.8309;1.6123,-2.0261,-.3628;1.6598,2.3147,-.0432;2.4421,1.5052,-1.481;3.8302,-1.4281,.4993;4.1415,-.4702,-.9728;-2.5721,-1.3629,.0812; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0173807808 8 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;5;7;12;13;14;15;16;19;26;4;6;8;9;10;11;17;18;20;21;22;23;24;25/rA:26nC0C0C0H0C0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7355,.14,-.3456;-1.2638,-1.0347,.1475;-1.6227,1.2206,-.514;-.6641,-1.8274,.601;-2.9083,1.0779,.2737;-1.4574,2.0524,-1.2031;-3.5017,-.2905,-.0716;-3.65,1.8556,.0399;-2.703,1.133,1.3587;-3.8464,-.2827,-1.1197;-4.3604,-.5409,.5699;1.2006,.1457,-.1155;1.7041,.2113,1.3607;1.9922,-1.063,-.7343;2.0783,1.3814,-.4499;2.926,.5812,.5337;1.2558,1.0457,1.9157;1.7255,-.7156,1.9507;3.3987,-.6857,-.1895;1.9187,-1.0657,-1.8309;1.6147,-2.0266,-.3629;1.6628,2.3129,-.0424;2.4397,1.5042,-1.48;3.8262,-1.4289,.4982;4.1377,-.4711,-.9743;-2.5714,-1.3608,.0836; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0174056607 9 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;5;7;12;13;14;15;16;19;26;4;6;8;9;10;11;17;18;20;21;22;23;24;25/rA:26nC0C0C0H0C0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.716,.1396,-.338;-1.2612,-1.0353,.1457;-1.6171,1.2188,-.5129;-.6647,-1.8373,.5872;-2.9071,1.0761,.2698;-1.4449,2.0619,-1.1864;-3.5023,-.2908,-.0722;-3.6467,1.8554,.0349;-2.7025,1.1322,1.355;-3.8472,-.2856,-1.1203;-4.3609,-.5398,.5699;1.1757,.1449,-.1204;1.7033,.2108,1.3552;1.9866,-1.06,-.7335;2.0756,1.3768,-.4486;2.9316,.5834,.536;1.2581,1.0447,1.9143;1.7235,-.7151,1.9479;3.3964,-.6825,-.188;1.9202,-1.0661,-1.8308;1.6166,-2.0272,-.3631;1.6658,2.3114,-.0417;2.4368,1.5027,-1.4791;3.8218,-1.4296,.497;4.1335,-.4719,-.9759;-2.5702,-1.3585,.086; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0174355629 10 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;5;7;12;13;14;15;16;19;26;4;6;8;9;10;11;17;18;20;21;22;23;24;25/rA:26nC0C0C0H0C0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6966,.1392,-.3298;-1.2578,-1.036,.1437;-1.6102,1.2166,-.5115;-.6653,-1.8476,.5728;-2.9054,1.0741,.2655;-1.4309,2.071,-1.1687;-3.5027,-.2911,-.073;-3.6423,1.8554,.0288;-2.7023,1.1315,1.3512;-3.848,-.2891,-1.1209;-4.3611,-.5387,.5701;1.1517,.1444,-.1248;1.702,.2105,1.3497;1.9804,-1.0569,-.7328;2.0721,1.3722,-.4475;2.9355,.5852,.5377;1.2602,1.0436,1.9131;1.7212,-.7146,1.9446;3.3936,-.6792,-.1866;1.921,-1.0662,-1.8306;1.618,-2.0275,-.3634;1.6685,2.3101,-.0412;2.4331,1.5007,-1.4782;3.8169,-1.4302,.4958;4.1288,-.4726,-.9775;-2.5686,-1.3558,.0885; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0174712555 11 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;5;7;12;13;14;15;16;19;26;4;6;8;9;10;11;17;18;20;21;22;23;24;25/rA:26nC0C0C0H0C0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6774,.1387,-.321;-1.2536,-1.0368,.1416;-1.6019,1.214,-.5095;-.6656,-1.8583,.558;-2.903,1.0722,.2609;-1.4151,2.0796,-1.1499;-3.5029,-.2914,-.0739;-3.6366,1.8557,.0215;-2.7025,1.1309,1.3471;-3.8487,-.293,-1.1216;-4.3608,-.5374,.5705;1.1289,.1441,-.1285;1.6999,.2101,1.3443;1.9735,-1.0537,-.7321;2.0677,1.3679,-.4465;2.9377,.5866,.5388;1.2618,1.0425,1.9121;1.7184,-.7144,1.9409;3.3902,-.676,-.1854;1.9207,-1.066,-1.8304;1.6185,-2.0277,-.3638;1.6706,2.3091,-.041;2.4285,1.4981,-1.4775;3.8114,-1.4305,.4945;4.1236,-.4732,-.9791;-2.5663,-1.3527,.091; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0175133697 12 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;5;7;12;13;14;15;16;19;26;4;6;8;9;10;11;17;18;20;21;22;23;24;25/rA:26nC0C0C0H0C0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.659,.1381,-.3117;-1.2486,-1.0379,.1393;-1.5921,1.211,-.5069;-.6654,-1.8692,.5427;-2.8999,1.0702,.2558;-1.3972,2.0876,-1.1298;-3.5026,-.2916,-.075;-3.6295,1.8563,.0127;-2.7031,1.1306,1.3428;-3.8493,-.2974,-1.1224;-4.3599,-.5359,.571;1.1077,.144,-.1315;1.697,.2099,1.339;1.9658,-1.0505,-.7315;2.0622,1.3639,-.4458;2.938,.5878,.5392;1.2628,1.0415,1.9112;1.715,-.7145,1.9367;3.3862,-.6729,-.1844;1.9189,-1.0654,-1.8302;1.6177,-2.0275,-.3643;1.6719,2.3084,-.041;2.4228,1.495,-1.4772;3.8054,-1.4306,.4933;4.1177,-.4736,-.9807;-2.5634,-1.3493,.0936; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0175622319 13 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;5;7;12;13;14;15;16;19;26;4;6;8;9;10;11;17;18;20;21;22;23;24;25/rA:26nC0C0C0H0C0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6416,.1374,-.3022;-1.2428,-1.0393,.1371;-1.5808,1.2077,-.5036;-.6646,-1.8804,.5271;-2.8959,1.0684,.2501;-1.377,2.095,-1.1083;-3.5017,-.2917,-.0763;-3.6209,1.8572,.0024;-2.7041,1.1308,1.338;-3.8496,-.3025,-1.1233;-4.3581,-.534,.5717;1.0887,.1441,-.1336;1.6933,.2096,1.3342;1.9573,-1.0472,-.731;2.0557,1.3602,-.4455;2.9365,.5888,.539;1.2626,1.0404,1.9106;1.7109,-.7149,1.9322;3.3812,-.6699,-.1837;1.9154,-1.0641,-1.8299;1.6155,-2.0269,-.3648;1.6718,2.3078,-.0414;2.4157,1.4915,-1.4773;3.7986,-1.4304,.4922;4.1111,-.4738,-.9824;-2.5598,-1.3457,.0963; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0176176444 14 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;5;7;12;13;14;15;16;19;26;4;6;8;9;10;11;17;18;20;21;22;23;24;25/rA:26nC0C0C0H0C0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6258,.1364,-.2925;-1.2363,-1.0412,.1349;-1.5681,1.2044,-.4994;-.6629,-1.8916,.5115;-2.891,1.0668,.2439;-1.3541,2.1019,-1.0853;-3.5,-.2917,-.0779;-3.6109,1.8584,-.0096;-2.7054,1.1317,1.3329;-3.8493,-.308,-1.1244;-4.3552,-.5318,.5725;1.0723,.1443,-.1348;1.6886,.2093,1.33;1.9482,-1.0441,-.7306;2.0481,1.3572,-.4455;2.9332,.5897,.5382;1.2611,1.0393,1.91;1.7061,-.7155,1.9276;3.3753,-.6672,-.1835;1.9099,-1.0622,-1.8297;1.6116,-2.026,-.3654;1.67,2.3075,-.0422;2.4071,1.4877,-1.478;3.791,-1.4298,.491;4.1038,-.4737,-.9842;-2.5553,-1.342,.0989; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0176787388 15 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;5;7;12;13;14;15;16;19;26;4;6;8;9;10;11;17;18;20;21;22;23;24;25/rA:26nC0C0C0H0C0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6121,.1352,-.2831;-1.2295,-1.0437,.1328;-1.5544,1.2011,-.4944;-.6605,-1.9026,.4961;-2.8852,1.0655,.2372;-1.329,2.1084,-1.0607;-3.4972,-.2916,-.0798;-3.5996,1.8598,-.0233;-2.7069,1.1336,1.3273;-3.848,-.3138,-1.1257;-4.3513,-.5291,.5731;1.0587,.1445,-.1352;1.6832,.2091,1.3264;1.9386,-1.0411,-.7303;2.0394,1.3547,-.4461;2.9284,.5906,.537;1.258,1.0381,1.9095;1.7006,-.7164,1.9233;3.3685,-.6648,-.1838;1.9024,-1.0597,-1.8296;1.606,-2.0247,-.366;1.6661,2.3072,-.0435;2.397,1.484,-1.4793;3.7829,-1.429,.4898;4.0956,-.4734,-.9862;-2.5502,-1.3384,.1016; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0177440966 16 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;5;7;12;13;14;15;16;19;26;4;6;8;9;10;11;17;18;20;21;22;23;24;25/rA:26nC0C0C0H0C0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6004,.1338,-.2742;-1.2225,-1.0468,.1311;-1.5401,1.1981,-.4886;-.6572,-1.9132,.4817;-2.8786,1.0648,.2302;-1.302,2.1146,-1.0347;-3.4933,-.2914,-.0819;-3.5876,1.8613,-.0384;-2.7088,1.1369,1.3215;-3.8454,-.3196,-1.1273;-4.3465,-.5259,.5733;1.0479,.1446,-.1349;1.6773,.2088,1.3236;1.9287,-1.0385,-.7302;2.0301,1.3529,-.447;2.9224,.5917,.5355;1.2533,1.037,1.909;1.6946,-.7174,1.9195;3.3608,-.6627,-.1845;1.893,-1.0568,-1.8296;1.5988,-2.0232,-.3667;1.6599,2.307,-.0453;2.3857,1.4807,-1.4811;3.7742,-1.4279,.4885;4.0868,-.4731,-.9884;-2.5446,-1.3352,.1044; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0178121674 17 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;5;7;12;13;14;15;16;19;26;4;6;8;9;10;11;17;18;20;21;22;23;24;25/rA:26nC0C0C0H0C0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5905,.1321,-.2659;-1.2155,-1.0504,.1296;-1.5254,1.1957,-.4821;-.6534,-1.9233,.4686;-2.8715,1.0647,.223;-1.2741,2.1205,-1.0077;-3.4882,-.291,-.0843;-3.5753,1.8627,-.0545;-2.7109,1.1416,1.3155;-3.841,-.3251,-1.1293;-4.3408,-.5222,.5728;1.0392,.1446,-.1341;1.671,.2087,1.3217;1.9188,-1.0362,-.7302;2.0201,1.3516,-.4481;2.9155,.5929,.5338;1.2472,1.0359,1.9084;1.6886,-.7183,1.9165;3.3524,-.661,-.1858;1.8824,-1.0538,-1.8296;1.5906,-2.0217,-.3674;1.6516,2.3067,-.0472;2.3736,1.4779,-1.4832;3.7653,-1.4267,.4869;4.0775,-.4726,-.9907;-2.5387,-1.3325,.1071; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0178816678 18 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;5;7;12;13;14;15;16;19;26;4;6;8;9;10;11;17;18;20;21;22;23;24;25/rA:26nC0C0C0H0C0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5822,.1301,-.2583;-1.2087,-1.0546,.1285;-1.5108,1.194,-.4751;-.649,-1.9328,.4569;-2.8639,1.0652,.2157;-1.2457,2.1264,-.98;-3.482,-.2904,-.087;-3.5631,1.8638,-.0714;-2.7133,1.1477,1.3093;-3.8349,-.3303,-1.1318;-4.3346,-.5181,.5713;1.0322,.1443,-.133;1.6647,.2085,1.3204;1.9089,-1.0342,-.7304;2.0098,1.3508,-.4495;2.908,.5943,.5319;1.24,1.0348,1.9079;1.6828,-.719,1.9143;3.3435,-.6595,-.1875;1.8709,-1.0507,-1.8298;1.5816,-2.0203,-.3682;1.6417,2.3064,-.0493;2.361,1.4758,-1.4856;3.7562,-1.4253,.4852;4.0677,-.4722,-.9933;-2.5326,-1.3305,.1099; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0179516014 19 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;5;7;12;13;14;15;16;19;26;4;6;8;9;10;11;17;18;20;21;22;23;24;25/rA:26nC0C0C0H0C0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5751,.1277,-.2514;-1.2022,-1.0592,.1276;-1.4963,1.193,-.4676;-.6442,-1.9418,.4467;-2.8561,1.0664,.2084;-1.2175,2.1322,-.9517;-3.4748,-.2897,-.09;-3.5512,1.8648,-.089;-2.7159,1.1551,1.3031;-3.8269,-.3348,-1.1348;-4.328,-.5135,.5687;1.0261,.1438,-.1316;1.6584,.2085,1.3197;1.8992,-1.0327,-.7307;1.9993,1.3505,-.4509;2.9003,.5959,.53;1.2323,1.0339,1.9074;1.6773,-.7194,1.9128;3.3341,-.6581,-.1895;1.8589,-1.0479,-1.8301;1.5725,-2.0191,-.369;1.6306,2.306,-.0513;2.348,1.4744,-1.4879;3.747,-1.4239,.4832;4.0577,-.4717,-.9961;-2.5265,-1.3291,.1128; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0180212426 20 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;5;7;12;13;14;15;16;19;26;4;6;8;9;10;11;17;18;20;21;22;23;24;25/rA:26nC0C0C0H0C0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5689,.1251,-.2451;-1.1959,-1.064,.127;-1.482,1.1926,-.4598;-.6394,-1.9503,.4378;-2.8481,1.0681,.2012;-1.1896,2.138,-.9233;-3.4666,-.2888,-.0934;-3.5396,1.8655,-.1072;-2.719,1.1637,1.2968;-3.8172,-.3389,-1.1385;-4.3212,-.5087,.5649;1.0207,.143,-.1301;1.6522,.2086,1.3194;1.8896,-1.0315,-.7311;1.9886,1.3504,-.4524;2.8925,.5978,.528;1.2242,1.0331,1.9069;1.6724,-.7196,1.912;3.3246,-.6569,-.1918;1.8467,-1.0453,-1.8305;1.5635,-2.0183,-.3699;1.6186,2.3056,-.0532;2.3348,1.4734,-1.4902;3.7379,-1.4223,.481;4.0475,-.4712,-.9992;-2.5204,-1.3284,.1159; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0180902266 21 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;5;7;12;13;14;15;16;19;26;4;6;8;9;10;11;17;18;20;21;22;23;24;25/rA:26nC0C0C0H0C0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5636,.1221,-.2394;-1.1898,-1.0692,.1264;-1.468,1.1928,-.4516;-.6344,-1.9585,.4299;-2.84,1.0703,.1941;-1.1621,2.1435,-.8948;-3.4577,-.2878,-.0971;-3.5283,1.866,-.1259;-2.7224,1.1734,1.2904;-3.8058,-.3423,-1.1428;-4.3143,-.5035,.5598;1.0158,.1419,-.1286;1.6463,.2088,1.3195;1.8803,-1.0306,-.7316;1.9777,1.3504,-.4537;2.8846,.5998,.5259;1.2161,1.0325,1.9066;1.6681,-.7195,1.9118;3.315,-.6556,-.1943;1.8345,-1.0429,-1.8309;1.5547,-2.0177,-.3709;1.606,2.3051,-.0547;2.3214,1.4729,-1.4925;3.7289,-1.4206,.4785;4.0372,-.4705,-1.0024;-2.5145,-1.3283,.1191; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0181581701 22 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;5;7;12;13;14;15;16;19;26;4;6;8;9;10;11;17;18;20;21;22;23;24;25/rA:26nC0C0C0H0C0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5589,.119,-.2341;-1.1841,-1.0745,.1259;-1.4542,1.1936,-.4431;-.6293,-1.9663,.4228;-2.8319,1.0729,.1871;-1.1352,2.1489,-.8663;-3.4482,-.2867,-.1012;-3.5172,1.8663,-.145;-2.7263,1.1839,1.284;-3.7927,-.3453,-1.1479;-4.3075,-.4982,.5534;1.011,.1406,-.1269;1.6407,.2091,1.3198;1.8711,-1.03,-.7322;1.9668,1.3506,-.455;2.8767,.6019,.5238;1.208,1.0319,1.9062;1.6643,-.7192,1.9121;3.3054,-.6543,-.197;1.8222,-1.0409,-1.8313;1.5463,-2.0174,-.3718;1.593,2.3044,-.056;2.3079,1.4729,-1.4946;3.7202,-1.4187,.4759;4.0268,-.4698,-1.0059;-2.5088,-1.3286,.1226; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0182247429 23 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;5;7;12;13;14;15;16;19;26;4;6;8;9;10;11;17;18;20;21;22;23;24;25/rA:26nC0C0C0H0C0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5548,.1156,-.2291;-1.1786,-1.08,.1255;-1.4408,1.1947,-.4342;-.624,-1.9739,.4162;-2.8239,1.0759,.1802;-1.109,2.1539,-.8381;-3.4381,-.2854,-.1057;-3.5063,1.8665,-.1645;-2.7308,1.195,1.2774;-3.7779,-.3478,-1.1538;-4.301,-.4927,.5454;1.0065,.139,-.1252;1.6353,.2094,1.3203;1.8622,-1.0297,-.7328;1.9558,1.3508,-.4562;2.8689,.6042,.5216;1.2002,1.0315,1.906;1.6613,-.7187,1.9127;3.2959,-.6529,-.1999;1.81,-1.0391,-1.8318;1.5382,-2.0174,-.3727;1.5796,2.3036,-.057;2.2941,1.4731,-1.4966;3.7119,-1.4166,.473;4.0164,-.4688,-1.0097;-2.5032,-1.3292,.1264; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0182897104 24 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;5;7;12;13;14;15;16;19;26;4;6;8;9;10;11;17;18;20;21;22;23;24;25/rA:26nC0C0C0H0C0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5512,.1122,-.2244;-1.1734,-1.0856,.125;-1.4276,1.1962,-.425;-.6186,-1.981,.41;-2.8159,1.0791,.1734;-1.0833,2.1588,-.8099;-3.4277,-.284,-.1107;-3.4956,1.8665,-.1843;-2.736,1.2067,1.2708;-3.7613,-.3499,-1.1606;-4.2949,-.4871,.5357;1.0022,.1371,-.1234;1.6304,.2098,1.321;1.8536,-1.0296,-.7333;1.9447,1.3511,-.4573;2.8613,.6065,.5192;1.1926,1.031,1.9058;1.6588,-.718,1.9137;3.2867,-.6514,-.203;1.798,-1.0377,-1.8322;1.5302,-2.0176,-.3733;1.5659,2.3027,-.0577;2.2801,1.4736,-1.4986;3.7041,-1.4143,.4699;4.0061,-.4676,-1.0137;-2.4979,-1.3301,.1306; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0183523519 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= 250 250 250 250 250 MxSgAt= 26 MxSgA2= 26. 25 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;5;7;12;13;14;15;16;19;26;4;6;8;9;10;11;17;18;20;21;22;23;24;25/rA:26nC0C0C0H0C0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.548,.1087,-.2199;-1.1685,-1.0912,.1245;-1.4147,1.1979,-.4153;-.6135,-1.9887,.4035;-2.8082,1.0827,.1667;-1.0589,2.1624,-.7825;-3.4169,-.2825,-.1163;-3.4849,1.8665,-.2044;-2.7419,1.2187,1.2641;-3.7429,-.3516,-1.1685;-4.2894,-.4815,.5241;.998,.135,-.1216;1.6258,.2101,1.3218;1.8452,-1.0298,-.7339;1.9335,1.3513,-.4583;2.8538,.609,.5168;1.1853,1.0306,1.9056;1.6571,-.7172,1.9149;3.2777,-.6497,-.2063;1.7861,-1.0366,-1.8326;1.523,-2.018,-.3738;1.5519,2.3015,-.0581;2.2658,1.4742,-1.5005;3.6968,-1.4118,.4666;3.9959,-.4661,-1.0181;-2.4929,-1.3311,.1353; 1 open 1 0 1 -501.831961388369 -501.912082659462 -0.080121271093 -502.014656928726 -0.102574269264 -502.035100687754 -0.020443759028 -502.038541612568 -0.003440924814 -502.040948669351 -0.002407056782 -502.041791213978 -0.000842544628 -502.042303179085 -0.000511965106 -502.042769385241 -0.000466206156 -502.043168549721 -0.000399164481 -502.043528226092 -0.000359676371 -502.043634757696 -0.000106531604 -502.043721944208 -0.000087186512 -502.043793152689 -0.000071208480 -502.043824853937 -0.000031701248 -502.043843040733 -0.000018186796 -502.043850070812 -0.000007030079 -502.043852825752 -0.000002754940 -502.043855164553 -0.000002338802 -502.043857465236 -0.000002300682 -502.043861913579 -0.000004448344 -502.043860798325 0.000001115254 -502.043861092219 -0.000000293893 -502.043861112513 -0.000000020294 -502.043861123215 -0.000000010702 -502.043861134512 -0.000000011297 -502.043861143908 -0.000000009396 -502.043861155457 -0.000000011549 -502.043861168153 -0.000000012697 -502.043861204832 -0.000000036679 -502.043861349111 -0.000000144280 -502.043861709720 -0.000000360608 -502.043862116860 -0.000000407140 -502.043862386530 -0.000000269670 -502.043862582285 -0.000000195755 -502.043862626933 -0.000000044648 -502.043862631890 -0.000000004958 -502.043862632310 -0.000000000420 -502.043862632359 -0.000000000049 -502.043862632369 -0.000000000010 -502.043862632369 -0.000000000001 -502.043862632369 0.000000000000 -502.043862632372 -0.000000000002 -502.043862632 43 0.0000 4.965400438419e+02 -2.524849156146e+03 8.456545694330e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111 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. 7840 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1637623960. 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= 28441 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 75 vectors produced by pass 0 Test12= 2.11D-14 1.23D-09 XBig12= 1.91D-01 1.01D-01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 2.11D-14 1.23D-09 XBig12= 4.36D-02 3.51D-02. 75 vectors produced by pass 2 Test12= 2.11D-14 1.23D-09 XBig12= 1.16D-03 5.79D-03. 75 vectors produced by pass 3 Test12= 2.11D-14 1.23D-09 XBig12= 1.57D-05 4.61D-04. 75 vectors produced by pass 4 Test12= 2.11D-14 1.23D-09 XBig12= 1.43D-07 2.88D-05. 75 vectors produced by pass 5 Test12= 2.11D-14 1.23D-09 XBig12= 9.69D-10 2.30D-06. 70 vectors produced by pass 6 Test12= 2.11D-14 1.23D-09 XBig12= 4.88D-12 1.41D-07. 24 vectors produced by pass 7 Test12= 2.11D-14 1.23D-09 XBig12= 2.61D-14 3.84D-08. 3 vectors produced by pass 8 Test12= 2.11D-14 1.23D-09 XBig12= 3.63D-16 6.84D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 547 with 81 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 205.428 4.524 136.874 10.167 -11.858 115.658 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 C C C H C H C H H H H C C C C C H H C H H H H H H O 13 13 13 1 13 1 13 1 1 1 1 13 13 13 13 13 1 1 13 1 1 1 1 1 1 17 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00054 -0.00010 -0.00013 0.00005 0.00006 0.00005 -0.00007 0.00001 -0.00003 -0.00001 -0.00002 0.00004 -0.00000 0.00004 -0.00000 0.00018 0.00001 -0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00019 -0.00004 -0.00005 0.00002 0.00002 0.00002 -0.00002 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00006 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00018 -0.00003 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0.000000 -0.000001 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 0.000000 0.000000 -0.000001 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000001 -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000001 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000001 -0.000001 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.1444 0.9446 -0.2948 0.2199 0.3212 0.9211 0.9648 0.0682 -0.2541 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 1 C 13 -0.2154 0.4446 0.8694 0.9585 -0.0739 0.2753 0.1867 0.8927 -0.4102 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 2 C 13 0.5594 0.5066 0.656 -0.4814 -0.4457 0.7547 -0.6748 0.738 0.0054 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 3 C 13 -0.6421 0.6467 -0.4116 -0.1319 0.4358 0.8903 0.7552 0.626 -0.1945 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 4 H 1 0.4226 0.5609 0.7119 -0.3609 0.8247 -0.4355 0.8313 0.0729 -0.5509 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 5 C 13 -0.1719 -0.5957 0.7846 0.5639 0.5935 0.5742 0.8077 -0.5411 -0.234 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 6 H 1 0.543 0.8396 -0.0167 0.7599 -0.4828 0.4353 -0.3574 0.249 0.9001 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 7 C 13 0.8965 -0.134 -0.4222 0.3763 0.7333 0.5662 0.2337 -0.6665 0.7079 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 8 H 1 0.4366 0.7452 -0.5041 -0.4904 0.6669 0.5611 0.7543 0.0022 0.6566 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 9 H 1 0.6195 0.2159 0.7547 0.0107 0.959 -0.2832 0.7849 -0.1835 -0.5918 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 10 H 1 0.8976 -0.109 -0.4271 0.4089 -0.1562 0.8991 0.1647 0.9817 0.0956 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 11 H 1 0.9761 0.0044 0.2172 -0.1693 -0.6107 0.7736 -0.1361 0.7919 0.5953 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 12 C 13 -0.3693 0.9223 0.1141 -0.4339 -0.2797 0.8565 0.8218 0.2668 0.5034 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 13 C 13 0.68 -0.5817 -0.4463 -0.0389 -0.6365 0.7703 0.7322 0.5064 0.4555 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 14 C 13 -0.5241 0.5574 0.644 -0.0689 0.7259 -0.6843 0.8489 0.403 0.3421 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 15 C 13 -0.4739 -0.1072 0.874 -0.4574 0.8781 -0.1404 0.7524 0.4663 0.4652 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 16 C 13 0.4356 0.8671 0.2416 0.3484 -0.4099 0.843 0.83 -0.283 -0.4807 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 17 H 1 0.8918 -0.3997 0.212 0.0755 0.5935 0.8013 0.4461 0.6985 -0.5595 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 18 H 1 0.9889 -0.0518 0.1391 -0.1452 -0.5333 0.8334 -0.031 0.8444 0.5349 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 19 C 13 0.6887 0.2395 -0.6844 -0.2845 0.9574 0.0487 0.6669 0.1611 0.7275 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 20 H 1 0.8675 -0.3601 -0.3433 0.4194 0.1581 0.8939 0.2676 0.9194 -0.2882 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 21 H 1 0.4836 0.5914 0.6452 -0.5665 -0.3505 0.7458 -0.6672 0.7262 -0.1655 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 22 H 1 -0.5125 0.7994 0.3136 0.8353 0.5488 -0.0339 0.1992 -0.2445 0.949 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 23 H 1 -0.1157 -0.1696 0.9787 0.9517 0.2634 0.1581 -0.2846 0.9497 0.1309 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 24 H 1 0.3838 0.8107 -0.4421 0.8267 -0.0884 0.5556 -0.4114 0.5787 0.7042 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 25 H 1 -2.13612706e-01 7.59911677e-02 4.86313540e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 6 6 6 1 6 1 6 1 1 1 1 6 6 6 6 6 1 1 6 1 1 1 1 1 1 8 0.000000023 0.000001201 -0.000000073 -0.000000664 0.000000265 -0.000000423 0.000000190 0.000001181 0.000001014 -0.000000481 -0.000000307 -0.000001060 0.000000866 0.000001073 0.000001543 0.000000634 0.000001462 0.000001667 -0.000000429 0.000001760 0.000000530 0.000000861 0.000001323 0.000001770 0.000000467 0.000000187 0.000000664 -0.000000324 0.000002288 0.000000080 -0.000000058 0.000001436 0.000000027 -0.000000268 -0.000000222 0.000000500 0.000000507 -0.000001513 -0.000000699 -0.000000203 -0.000000888 -0.000000935 0.000000623 -0.000000687 0.000000618 0.000000135 -0.000001566 0.000000013 0.000000538 -0.000001857 0.000000598 -0.000000097 -0.000001997 -0.000000797 -0.000000735 -0.000001597 -0.000000824 -0.000000727 0.000000561 -0.000001138 -0.000000799 -0.000000002 -0.000001795 0.000000772 -0.000000347 0.000001476 0.000000400 0.000000070 0.000000743 -0.000000558 -0.000001844 -0.000001629 -0.000000104 -0.000000895 -0.000001121 -0.000000570 0.000000916 -0.000000747 0.000002288 0.000000974 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 0 1 -501.827512621175 -501.908712888836 -0.081200267661 -502.013665320228 -0.104952431392 -502.034585422513 -0.020920102284 -502.038138010467 -0.003552587955 -502.040639200955 -0.002501190488 -502.041521655932 -0.000882454977 -502.042066622595 -0.000544966663 -502.042594547089 -0.000527924493 -502.043057012395 -0.000462465306 -502.043468077250 -0.000411064856 -502.043590824475 -0.000122747224 -502.043700849390 -0.000110024916 -502.043795497728 -0.000094648338 -502.043844051410 -0.000048553682 -502.043870636854 -0.000026585444 -502.043878942966 -0.000008306111 -502.043882039167 -0.000003096202 -502.043883169438 -0.000001130271 -502.043883783551 -0.000000614113 -502.043879787186 0.000003996365 -502.043880065746 -0.000000278560 -502.043880074432 -0.000000008685 -502.043880077165 -0.000000002733 -502.043880078435 -0.000000001270 -502.043880079148 -0.000000000713 -502.043880079901 -0.000000000753 -502.043880080683 -0.000000000782 -502.043880081265 -0.000000000582 -502.043880081938 -0.000000000673 -502.043880082437 -0.000000000499 -502.043880083391 -0.000000000954 -502.043880085477 -0.000000002087 -502.043880090311 -0.000000004834 -502.043880093331 -0.000000003020 -502.043880093793 -0.000000000462 -502.043880093858 -0.000000000065 -502.043880093877 -0.000000000019 -502.043880093881 -0.000000000003 -502.043880093874 0.000000000006 -502.043880094 40 0.0000 4.965457303284e+02 -2.523197626372e+03 8.448247470174e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special 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 -501.836574660322 -501.915648524310 -0.079073863988 -502.015852972669 -0.100204448359 -502.035799055534 -0.019946082865 -502.039110773415 -0.003311717881 -502.041404468658 -0.002293695243 -502.042197877216 -0.000793408559 -502.042672238164 -0.000474360948 -502.043072508260 -0.000400270096 -502.043401836940 -0.000329328680 -502.043699743526 -0.000297906586 -502.043785297042 -0.000085553515 -502.043848625136 -0.000063328094 -502.043891545692 -0.000042920556 -502.043905862260 -0.000014316568 -502.043912107908 -0.000006245648 -502.043913497083 -0.000001389175 -502.043913876779 -0.000000379696 -502.043913661618 0.000000215161 -502.043913944108 -0.000000282490 -502.043913952455 -0.000000008347 -502.043913955323 -0.000000002868 -502.043913957119 -0.000000001796 -502.043913958454 -0.000000001335 -502.043913960433 -0.000000001980 -502.043913963042 -0.000000002609 -502.043913965377 -0.000000002335 -502.043913968125 -0.000000002748 -502.043913971709 -0.000000003584 -502.043913982696 -0.000000010987 -502.043913991887 -0.000000009191 -502.043913997543 -0.000000005656 -502.043913998480 -0.000000000937 -502.043913998640 -0.000000000160 -502.043913998673 -0.000000000033 -502.043913998681 -0.000000000008 -502.043913998678 0.000000000002 -502.043913999 37 0.0654 4.965404296141e+02 -2.526515782843e+03 8.464901387876e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0654 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -501.847426008464 -501.924136947884 -0.076710939420 -502.019013027276 -0.094876079392 -502.038013697397 -0.019000670121 -502.041026919841 -0.003013222444 -502.043001093664 -0.001974173823 -502.043649408567 -0.000648314904 -502.044002824752 -0.000353416185 -502.044233166419 -0.000230341667 -502.044403359735 -0.000170193316 -502.044548526863 -0.000145167128 -502.044583389096 -0.000034862233 -502.044599873698 -0.000016484601 -502.044605635338 -0.000005761641 -502.044606559877 -0.000000924539 -502.044624241187 -0.000017681311 -502.044624573589 -0.000000332402 -502.044624597586 -0.000000023996 -502.044624607030 -0.000000009444 -502.044624615576 -0.000000008546 -502.044624623716 -0.000000008140 -502.044624631299 -0.000000007583 -502.044624635481 -0.000000004182 -502.044624638207 -0.000000002726 -502.044624641812 -0.000000003604 -502.044624644210 -0.000000002398 -502.044624645611 -0.000000001401 -502.044624645755 -0.000000000145 -502.044624645781 -0.000000000026 -502.044624645785 -0.000000000004 -502.044624645791 -0.000000000006 -502.044624645793 -0.000000000001 -502.044624646 32 0.2858 4.965234105254e+02 -2.527167884858e+03 8.468341056748e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.2858 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -501.860578933248 -501.934720766908 -0.074141833659 -502.023812191479 -0.089091424571 -502.041574903603 -0.017762712124 -502.044206285975 -0.002631382373 -502.045768527295 -0.001562241320 -502.046237051222 -0.000468523927 -502.046456716739 -0.000219665517 -502.046549542903 -0.000092826164 -502.046602031423 -0.000052488520 -502.046641718678 -0.000039687255 -502.046650242903 -0.000008524225 -502.046652821410 -0.000002578507 -502.046653712785 -0.000000891375 -502.046662166059 -0.000008453274 -502.046662522899 -0.000000356840 -502.046662548246 -0.000000025346 -502.046662557355 -0.000000009109 -502.046662565830 -0.000000008475 -502.046662571247 -0.000000005417 -502.046662574491 -0.000000003244 -502.046662575980 -0.000000001489 -502.046662576775 -0.000000000795 -502.046662577318 -0.000000000543 -502.046662577458 -0.000000000140 -502.046662577504 -0.000000000046 -502.046662577515 -0.000000000011 -502.046662577513 0.000000000002 -502.046662578 28 0.5253 4.964704778174e+02 -2.526792230588e+03 8.466867299800e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.5253 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -501.872876807311 -501.945055593481 -0.072178786170 -502.029420563465 -0.084364969983 -502.046161304849 -0.016740741384 -502.048454241724 -0.002292936876 -502.049645325328 -0.001191083603 -502.049969731557 -0.000324406229 -502.050102660104 -0.000132928547 -502.050138226606 -0.000035566502 -502.050151039986 -0.000012813380 -502.050158183286 -0.000007143300 -502.050159932664 -0.000001749378 -502.050187767459 -0.000027834795 -502.050188132707 -0.000000365248 -502.050188166742 -0.000000034034 -502.050188181048 -0.000000014306 -502.050188194508 -0.000000013461 -502.050188203295 -0.000000008786 -502.050188208330 -0.000000005035 -502.050188209236 -0.000000000906 -502.050188209476 -0.000000000241 -502.050188209548 -0.000000000071 -502.050188209561 -0.000000000013 -502.050188209568 -0.000000000007 -502.050188209562 0.000000000005 -502.050188210 25 0.7046 4.964070949177e+02 -2.526379151180e+03 8.465246789099e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7046 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -501.884313334090 -501.954999967617 -0.070686633528 -502.035762450483 -0.080762482865 -502.051671590717 -0.015909140234 -502.053701924526 -0.002030333809 -502.054624773154 -0.000922848629 -502.054854260504 -0.000229487350 -502.054940201049 -0.000085940546 -502.054957186485 -0.000016985436 -502.054961194480 -0.000004007994 -502.054962551693 -0.000001357213 -502.055001037052 -0.000038485359 -502.055001389328 -0.000000352276 -502.055001413982 -0.000000024654 -502.055001423257 -0.000000009275 -502.055001430022 -0.000000006766 -502.055001433226 -0.000000003204 -502.055001434620 -0.000000001394 -502.055001434845 -0.000000000225 -502.055001434892 -0.000000000048 -502.055001434906 -0.000000000013 -502.055001434908 -0.000000000003 -502.055001434911 -0.000000000003 -502.055001435 23 0.8243 4.963362697661e+02 -2.526039917575e+03 8.464011200265e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.8243 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -501.894635662875 -501.964269588086 -0.069633925211 -502.042510899817 -0.078241311731 -502.057848943294 -0.015338043477 -502.059681673834 -0.001832730540 -502.060451394916 -0.000769721082 -502.060630942252 -0.000179547337 -502.060695072034 -0.000064129782 -502.060706421305 -0.000011349271 -502.060708703341 -0.000002282036 -502.060747991959 -0.000039288617 -502.060748350371 -0.000000358413 -502.060748377304 -0.000000026933 -502.060748389503 -0.000000012199 -502.060748395747 -0.000000006244 -502.060748397540 -0.000000001793 -502.060748398112 -0.000000000572 -502.060748398209 -0.000000000097 -502.060748398241 -0.000000000033 -502.060748398245 -0.000000000003 -502.060748398247 -0.000000000002 -502.060748398 21 0.8989 4.962645965907e+02 -2.525839873222e+03 8.463452512187e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.8989 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -501.903476888390 -501.972515692854 -0.069038804463 -502.049317749017 -0.076802056163 -502.064198967275 -0.014881218258 -502.066039346321 -0.001840379046 -502.066746151813 -0.000706805492 -502.066904182790 -0.000158030977 -502.066958724609 -0.000054541819 -502.066967843817 -0.000009119208 -502.066969487356 -0.000001643539 -502.067020086144 -0.000050598788 -502.067020441769 -0.000000355624 -502.067020461135 -0.000000019366 -502.067020472665 -0.000000011530 -502.067020475905 -0.000000003240 -502.067020476819 -0.000000000914 -502.067020477117 -0.000000000297 -502.067020477174 -0.000000000057 -502.067020477199 -0.000000000025 -502.067020477197 0.000000000002 -502.067020477 20 0.9443 4.961972534670e+02 -2.525823255331e+03 8.463767715304e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9443 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -501.910440750198 -501.979386318729 -0.068945568531 -502.055923513318 -0.076537194589 -502.070613205491 -0.014689692173 -502.072452537897 -0.001839332406 -502.073159231743 -0.000706693846 -502.073310952319 -0.000151720576 -502.073361343973 -0.000050391654 -502.073369352208 -0.000008008235 -502.073438273205 -0.000068920997 -502.073438846210 -0.000000573005 -502.073438953486 -0.000000107276 -502.073439017262 -0.000000063775 -502.073439052069 -0.000000034807 -502.073439056865 -0.000000004795 -502.073439057918 -0.000000001053 -502.073439058161 -0.000000000243 -502.073439058231 -0.000000000069 -502.073439058243 -0.000000000012 -502.073439058241 0.000000000002 -502.073439058 20 0.9723 4.961374887177e+02 -2.526027435855e+03 8.465129386608e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9723 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -501.915277102264 -501.984636797377 -0.069359695113 -502.062078749014 -0.077441951637 -502.076789889535 -0.014711140520 -502.078673959917 -0.001884070382 -502.079421908240 -0.000747948324 -502.079574059291 -0.000152151051 -502.079623217695 -0.000049158404 -502.079630962407 -0.000007744712 -502.079709126696 -0.000078164289 -502.079709662877 -0.000000536181 -502.079709754554 -0.000000091677 -502.079709811627 -0.000000057073 -502.079709840389 -0.000000028762 -502.079709844562 -0.000000004173 -502.079709845580 -0.000000001018 -502.079709845820 -0.000000000240 -502.079709845893 -0.000000000073 -502.079709845911 -0.000000000019 -502.079709845916 -0.000000000005 -502.079709845914 0.000000000003 -502.079709846 21 0.9901 4.960872252727e+02 -2.526485039614e+03 8.467692733636e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9901 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -501.918087040632 -501.988258118194 -0.070171077562 -502.067542390199 -0.079284272005 -502.082562977104 -0.015020586904 -502.084528023204 -0.001965046100 -502.085343282339 -0.000815259135 -502.085497500293 -0.000154217954 -502.085547023606 -0.000049523313 -502.085555187289 -0.000008163683 -502.085633970781 -0.000078783492 -502.085634509936 -0.000000539155 -502.085634596721 -0.000000086785 -502.085634651921 -0.000000055200 -502.085634679185 -0.000000027263 -502.085634683906 -0.000000004721 -502.085634685113 -0.000000001207 -502.085634685415 -0.000000000302 -502.085634685521 -0.000000000106 -502.085634685547 -0.000000000026 -502.085634685549 -0.000000000002 -502.085634685553 -0.000000000004 -502.085634686 21 1.0019 4.960478208991e+02 -2.527225006613e+03 8.471597071153e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0019 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -501.919373628183 -501.990528630751 -0.071155002568 -502.072380574156 -0.081851943405 -502.087816591132 -0.015436016975 -502.089910636771 -0.002094045640 -502.090808205515 -0.000897568744 -502.090963951430 -0.000155745915 -502.091014647857 -0.000050696427 -502.091023709216 -0.000009061359 -502.091097672131 -0.000073962915 -502.091098217442 -0.000000545311 -502.091098312567 -0.000000095124 -502.091098371710 -0.000000059144 -502.091098403637 -0.000000031926 -502.091098409873 -0.000000006236 -502.091098411431 -0.000000001558 -502.091098411842 -0.000000000411 -502.091098411989 -0.000000000147 -502.091098412009 -0.000000000020 -502.091098412016 -0.000000000007 -502.091098412019 -0.000000000003 -502.091098412 21 1.0099 4.960202973713e+02 -2.528269219538e+03 8.476948037343e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0099 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -501.919862494347 -501.991924218733 -0.072061724386 -502.076569519623 -0.084645300890 -502.092543716054 -0.015974196431 -502.094779203460 -0.002235487406 -502.095766592540 -0.000987389079 -502.095922878784 -0.000156286244 -502.095975044541 -0.000052165758 -502.095985268851 -0.000010224310 -502.096050213752 -0.000064944901 -502.096050770968 -0.000000557216 -502.096050882585 -0.000000111617 -502.096050950120 -0.000000067535 -502.096050991200 -0.000000041080 -502.096050999677 -0.000000008477 -502.096051001669 -0.000000001992 -502.096051002156 -0.000000000487 -502.096051002315 -0.000000000159 -502.096051002354 -0.000000000039 -502.096051002358 -0.000000000004 -502.096051002358 0.000000000000 -502.096051002 21 1.0155 4.960054595901e+02 -2.529631376958e+03 8.483811498631e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0155 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -501.920216516330 -501.992940072475 -0.072723556145 -502.080103808343 -0.087163735868 -502.096751755449 -0.016647947107 -502.099141366394 -0.002389610945 -502.100219503991 -0.001078137597 -502.100375617752 -0.000156113761 -502.100429282823 -0.000053665071 -502.100440806655 -0.000011523832 -502.100495210300 -0.000054403646 -502.100495800810 -0.000000590510 -502.100495932437 -0.000000131627 -502.100496011281 -0.000000078844 -502.100496063630 -0.000000052349 -502.100496074784 -0.000000011154 -502.100496077232 -0.000000002448 -502.100496077732 -0.000000000500 -502.100496077897 -0.000000000165 -502.100496077918 -0.000000000021 -502.100496077931 -0.000000000013 -502.100496078 20 1.0193 4.960037105055e+02 -2.531309322473e+03 8.492176401111e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0193 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -501.920852387478 -501.993948048519 -0.073095661041 -502.083221493193 -0.089273444674 -502.100507873616 -0.017286380423 -502.103045114748 -0.002537241131 -502.104209546934 -0.001164432187 -502.104364920597 -0.000155373663 -502.104419780343 -0.000054859746 -502.104432545095 -0.000012764753 -502.104477405903 -0.000044860808 -502.104478039551 -0.000000633648 -502.104478191075 -0.000000151524 -502.104478281790 -0.000000090714 -502.104478345657 -0.000000063867 -502.104478359395 -0.000000013739 -502.104478362213 -0.000000002817 -502.104478362702 -0.000000000490 -502.104478362822 -0.000000000120 -502.104478362844 -0.000000000023 -502.104478362850 -0.000000000006 -502.104478363 20 1.0219 4.960145627926e+02 -2.533274063946e+03 8.501902412536e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0219 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -501.921923846626 -501.995150400895 -0.073226554269 -502.085975888122 -0.090825487227 -502.103888279180 -0.017912391058 -502.106561491534 -0.002673212354 -502.107803909326 -0.001242417792 -502.107958454646 -0.000154545320 -502.108014139011 -0.000055684365 -502.108027949845 -0.000013810834 -502.108029840713 -0.000001890868 -502.108066031946 -0.000036191233 -502.108066429657 -0.000000397710 -502.108066483853 -0.000000054196 -502.108066507932 -0.000000024078 -502.108066529948 -0.000000022017 -502.108066537092 -0.000000007144 -502.108066538954 -0.000000001862 -502.108066539220 -0.000000000266 -502.108066539266 -0.000000000046 -502.108066539276 -0.000000000010 -502.108066539 20 1.0237 4.960362681707e+02 -2.535464232274e+03 8.512694066537e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0237 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -501.923392653650 -501.996593136899 -0.073200483249 -502.088495747739 -0.091902610841 -502.106972519495 -0.018476771756 -502.109762953008 -0.002790433513 -502.111073654472 -0.001310701464 -502.111227234320 -0.000153579848 -502.111283338774 -0.000056104454 -502.111297967053 -0.000014628279 -502.111299980273 -0.000002013221 -502.111331102088 -0.000031121815 -502.111331512945 -0.000000410857 -502.111331572381 -0.000000059436 -502.111331598772 -0.000000026391 -502.111331623638 -0.000000024866 -502.111331631285 -0.000000007647 -502.111331633188 -0.000000001903 -502.111331633439 -0.000000000252 -502.111331633489 -0.000000000050 -502.111331633494 -0.000000000005 -502.111331633 20 1.0248 4.960658833459e+02 -2.537793830397e+03 8.524138910288e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0248 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -501.925126024612 -501.998219937436 -0.073093912825 -502.090850007871 -0.092630070434 -502.109817590971 -0.018967583101 -502.112706443359 -0.002888852388 -502.114075491920 -0.001369048560 -502.114227866459 -0.000152374539 -502.114284049904 -0.000056183445 -502.114299254910 -0.000015205006 -502.114301361946 -0.000002107035 -502.114329849271 -0.000028487326 -502.114330272958 -0.000000423687 -502.114330335746 -0.000000062788 -502.114330363507 -0.000000027761 -502.114330390076 -0.000000026568 -502.114330398034 -0.000000007959 -502.114330399982 -0.000000001947 -502.114330400250 -0.000000000269 -502.114330400285 -0.000000000035 -502.114330400297 -0.000000000012 -502.114330400 20 1.0255 4.961000718762e+02 -2.540176142956e+03 8.535822538118e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0255 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -501.926978090117 -501.999935892311 -0.072957802194 -502.093128924681 -0.093193032370 -502.112458685139 -0.019329760458 -502.115426052580 -0.002967367441 -502.116845792415 -0.001419739835 -502.116996756357 -0.000150963942 -502.117052769724 -0.000056013367 -502.117068351066 -0.000015581342 -502.117070515847 -0.000002164781 -502.117100562172 -0.000030046326 -502.117100990528 -0.000000428356 -502.117101055516 -0.000000064988 -502.117101084255 -0.000000028739 -502.117101111869 -0.000000027613 -502.117101120039 -0.000000008170 -502.117101121980 -0.000000001941 -502.117101122233 -0.000000000252 -502.117101122278 -0.000000000045 -502.117101122284 -0.000000000006 -502.117101122 20 1.0260 4.961360761118e+02 -2.542545636677e+03 8.547432941483e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0260 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -501.928846113906 -502.001664412919 -0.072818299013 -502.095275570313 -0.093611157394 -502.114912645126 -0.019637074813 -502.117946661196 -0.003034016069 -502.119411507635 -0.001464846439 -502.119561045326 -0.000149537691 -502.119616733755 -0.000055688429 -502.119632586801 -0.000015853046 -502.119634795745 -0.000002208944 -502.119666789545 -0.000031993799 -502.119667220737 -0.000000431192 -502.119667287273 -0.000000066536 -502.119667316813 -0.000000029539 -502.119667345002 -0.000000028189 -502.119667353308 -0.000000008306 -502.119667355231 -0.000000001923 -502.119667355474 -0.000000000244 -502.119667355512 -0.000000000038 -502.119667355522 -0.000000000010 -502.119667356 20 1.0263 4.961722078656e+02 -2.544864120758e+03 8.558788874989e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0263 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -501.930662606012 -502.003349129662 -0.072686523650 -502.097287718582 -0.093938588920 -502.117188891185 -0.019901172603 -502.120281049907 -0.003092158722 -502.121786984963 -0.001505935056 -502.121935074261 -0.000148089297 -502.121990346721 -0.000055272460 -502.122006390002 -0.000016043281 -502.122008642962 -0.000002252961 -502.122043452922 -0.000034809960 -502.122043891203 -0.000000438281 -502.122043958671 -0.000000067468 -502.122043988497 -0.000000029826 -502.122044017068 -0.000000028571 -502.122044025429 -0.000000008361 -502.122044027358 -0.000000001929 -502.122044027607 -0.000000000250 -502.122044027642 -0.000000000035 -502.122044027650 -0.000000000008 -502.122044028 20 1.0265 4.962077036544e+02 -2.547115002563e+03 8.569811807332e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0265 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -501.932377998952 -502.004946549526 -0.072568550574 -502.099159168506 -0.094212618980 -502.119293084937 -0.020133916431 -502.122438403552 -0.003145318615 -502.123981995897 -0.001543592344 -502.124128731759 -0.000146735862 -502.124183549672 -0.000054817913 -502.124199742110 -0.000016192438 -502.124202038764 -0.000002296654 -502.124240455177 -0.000038416414 -502.124240904225 -0.000000449048 -502.124240972287 -0.000000068061 -502.124241002187 -0.000000029901 -502.124241030879 -0.000000028692 -502.124241039334 -0.000000008455 -502.124241041273 -0.000000001939 -502.124241041523 -0.000000000251 -502.124241041545 -0.000000000021 -502.124241041551 -0.000000000007 -502.124241042 20 1.0266 4.962421371207e+02 -2.549294267104e+03 8.580483743450e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0266 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -501.933968981756 -502.006432476865 -0.072463495109 -502.100884055924 -0.094451579059 -502.121227693908 -0.020343637984 -502.124422532826 -0.003194838918 -502.126001971395 -0.001579438569 -502.126147559652 -0.000145588257 -502.126201857198 -0.000054297546 -502.126218145518 -0.000016288320 -502.126220482419 -0.000002336902 -502.126264384123 -0.000043901704 -502.126264836244 -0.000000452121 -502.126264904289 -0.000000068045 -502.126264933926 -0.000000029637 -502.126264962550 -0.000000028624 -502.126264971064 -0.000000008514 -502.126264972979 -0.000000001916 -502.126264973227 -0.000000000247 -502.126264973253 -0.000000000026 -502.126264973258 -0.000000000005 -502.126264973 20 1.0266 4.962754847114e+02 -2.551403348306e+03 8.590811830229e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0266 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -501.935413351805 -502.007787121558 -0.072373769752 -502.102459505952 -0.094672384395 -502.122996868700 -0.020537362747 -502.126238320436 -0.003241451736 -502.127853243460 -0.001614923024 -502.127997779086 -0.000144535626 -502.128051553214 -0.000053774128 -502.128067905310 -0.000016352097 -502.128070283810 -0.000002378499 -502.128120477762 -0.000050193952 -502.128120932619 -0.000000454857 -502.128121000253 -0.000000067634 -502.128121029567 -0.000000029313 -502.128121057976 -0.000000028409 -502.128121066554 -0.000000008578 -502.128121068432 -0.000000001878 -502.128121068665 -0.000000000233 -502.128121068699 -0.000000000034 -502.128121068700 -0.000000000001 -502.128121069 20 1.0267 4.963077600764e+02 -2.553445624245e+03 8.600812911610e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0267 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -501.936709658591 -502.009000545774 -0.072290887183 -502.103876845235 -0.094876299461 -502.124600377366 -0.020723532131 -502.127888192633 -0.003287815267 -502.129539290041 -0.001651097408 -502.129682865077 -0.000143575037 -502.129736097701 -0.000053232624 -502.129752521464 -0.000016423762 -502.129754926329 -0.000002404865 -502.129812386431 -0.000057460102 -502.129812841301 -0.000000454870 -502.129812908270 -0.000000066969 -502.129812937157 -0.000000028886 -502.129812965306 -0.000000028150 -502.129812973881 -0.000000008574 -502.129812975741 -0.000000001860 -502.129812975958 -0.000000000217 -502.129812975982 -0.000000000024 -502.129812975984 -0.000000000002 -502.129812976 20 1.0267 4.963387897845e+02 -2.555422300717e+03 8.610493718685e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0267 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -501.937846460905 -502.010080542265 -0.072234081360 -502.105158685386 -0.095078143121 -502.126049680410 -0.020890995024 -502.129378807066 -0.003329126656 -502.131064173025 -0.001685365959 -502.131206854175 -0.000142681150 -502.131259505258 -0.000052651083 -502.131275971794 -0.000016466536 -502.131278405240 -0.000002433446 -502.131342515324 -0.000064110084 -502.131342958999 -0.000000443675 -502.131343024959 -0.000000065960 -502.131343053390 -0.000000028430 -502.131343080886 -0.000000027497 -502.131343089453 -0.000000008567 -502.131343091271 -0.000000001819 -502.131343091481 -0.000000000210 -502.131343091503 -0.000000000022 -502.131343091509 -0.000000000007 -502.131343092 20 1.0267 4.963693574195e+02 -2.557336989795e+03 8.619869425492e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0267 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 0.000 131.837 -0.653 132.108 -1.016 -7.190 108.568 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 C C C H C H C H H H H C C C C C H H C H H H H H H O 13 13 13 1 13 1 13 1 1 1 1 13 13 13 13 13 1 1 13 1 1 1 1 1 1 17 0.10219 -0.09261 -0.12965 0.00789 0.02949 0.00966 -0.01935 -0.00140 -0.01214 -0.00193 -0.00219 0.09319 0.00253 0.04736 0.00045 0.45066 0.00345 -0.00068 0.00597 -0.00011 0.00013 0.00352 -0.00048 0.00140 0.00177 -0.04914 57.44051 -52.05579 -72.87663 17.64352 16.57567 21.59728 -10.87605 -3.13659 -27.13735 -4.31118 -4.88571 52.38346 1.42350 26.62359 0.25401 253.31239 7.71748 -1.52475 3.35743 -0.23837 0.28285 7.87106 -1.06913 3.13153 3.94740 14.89396 20.49620 -18.57480 -26.00419 6.29565 5.91461 7.70645 -3.88085 -1.11921 -9.68328 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