Gaussian 16 30-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 23 23 (5D, 7F) def2SVP 108.0963 0 1 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;5;6;9;10;11;12;13;14;18;19;20;21;22;23/rA:23nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0096,.1315,-.0321;.7932,1.4011,.0835;.456,-1.0475,-.1061;2.2593,1.0593,-.2651;.4152,2.1951,-.5831;.7175,1.7991,1.1118;1.8815,-1.4744,-.1221;2.7298,-.2656,.3484;2.3539,.9975,-1.363;2.9176,1.8798,.0627;2.0768,-2.3504,.5173;2.1684,-1.7739,-1.1452;2.6636,-.1955,1.448;3.7915,-.4356,.1061;-1.8984,.5307,.0017;-2.564,-.8059,.0273;-3.7091,.0932,.0221;-1.8496,1.1194,.9206;-1.8744,1.0951,-.9329;-2.3482,-1.3719,.9408;-2.3524,-1.3998,-.8702;-4.2124,.3608,.9532;-4.2152,.3459,-.9115; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9671013.1.houk_pod_xgold.q/Gau-4633.inp" -scrdir="/work/9671013.1.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 B-TS-cyclohexyne-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 12 12 12 12 1 1 12 12 1 1 1 1 1 1 12 12 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 1 1 1 1 1 1 0 0 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 23 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. -10.29181 -10.29023 -10.27608 -10.26066 -0.92877 -0.91501 -0.82771 -0.80998 -0.71887 -0.70215 -0.67907 -0.66306 -0.58352 -0.56377 -0.55015 -0.52725 -0.51057 -0.50717 -0.47887 -0.47688 -0.45742 -0.44765 -0.43880 -0.42826 -0.41399 -0.40270 -0.35712 -0.30889 -0.26492 0.02301 0.12713 0.13837 0.15031 0.15949 0.17038 0.18068 0.19257 0.20121 0.21534 0.21837 0.22536 0.23627 0.24175 0.25086 0.26821 0.27098 0.28022 0.29809 0.31622 0.34173 0.34799 0.36897 0.40559 0.46444 0.48118 0.49020 0.50321 0.53101 0.53191 0.54180 0.57695 0.58641 0.59611 0.62076 0.63149 0.64280 0.66312 0.68070 0.69828 0.69998 0.71335 0.72271 0.73691 0.73707 0.74641 0.74819 0.75872 0.76156 0.76341 0.76674 0.76976 0.77979 0.78248 0.78679 0.78959 0.79293 0.80564 0.80806 0.81582 0.82592 0.85534 0.85848 0.87888 0.92318 0.95773 1.00834 1.04231 1.06716 1.10323 1.14430 1.15718 1.18986 1.22122 1.28824 1.30849 1.34962 1.35797 1.37743 1.41782 1.42545 1.46531 1.48731 1.58459 1.59489 1.62194 1.65152 1.68289 1.70426 1.72798 1.74206 1.75299 1.78126 1.79247 1.80488 1.81482 1.83595 1.83988 1.84605 1.86547 1.87824 1.89306 1.91096 1.91766 1.92119 1.93804 1.96082 1.96200 1.96804 1.97907 1.98108 1.98978 2.00377 2.04015 2.04777 2.07488 2.11790 2.15008 2.17645 2.19070 2.21799 2.23135 2.25081 2.26947 2.27295 2.28868 2.32069 2.35762 2.38007 2.40920 2.43931 2.45078 2.47387 2.48481 2.51450 2.52205 2.54365 2.55665 2.60926 2.65457 2.69785 2.71006 2.72217 2.75956 2.76919 2.80686 2.86144 2.87396 2.89176 2.93010 2.99905 3.01004 3.01620 3.08102 3.08788 3.09692 3.09872 3.10748 3.11953 3.16136 3.26132 3.26430 -10.32251 -10.31689 -10.30631 -10.30388 -10.29867 -10.29209 -10.28972 -10.28104 -10.25314 -0.93391 -0.91522 -0.82643 -0.80772 -0.72315 -0.70011 -0.68577 -0.66140 -0.58598 -0.56463 -0.54907 -0.52823 -0.51048 -0.50470 -0.48129 -0.47489 -0.45712 -0.45059 -0.44010 -0.42637 -0.41187 -0.40237 -0.36766 -0.30757 -0.23748 0.01407 0.12853 0.13959 0.15035 0.15925 0.17016 0.18040 0.19195 0.20001 0.21551 0.21611 0.22160 0.23693 0.24090 0.25102 0.26714 0.27119 0.28055 0.29814 0.31621 0.34370 0.34913 0.36589 0.40753 0.46618 0.48065 0.48945 0.50334 0.53156 0.53430 0.54297 0.56843 0.58545 0.59427 0.62008 0.63000 0.64187 0.66940 0.67814 0.69734 0.70131 0.71483 0.72221 0.73558 0.73868 0.74558 0.74783 0.75861 0.75951 0.76163 0.76505 0.76946 0.77873 0.78374 0.78717 0.79107 0.79369 0.80611 0.80888 0.81594 0.82637 0.85376 0.85715 0.87813 0.92362 0.95857 1.00892 1.03772 1.06835 1.10410 1.14503 1.15797 1.19009 1.22071 1.28935 1.30922 1.34637 1.35471 1.37869 1.41886 1.42595 1.46527 1.48349 1.58580 1.59459 1.62235 1.65333 1.68267 1.70375 1.72797 1.74523 1.75449 1.77421 1.79257 1.80662 1.81412 1.83409 1.83982 1.84381 1.86644 1.87881 1.89275 1.91030 1.91892 1.92164 1.93794 1.95991 1.96332 1.96873 1.98011 1.98318 1.99063 2.00389 2.04293 2.04795 2.07311 2.12021 2.15513 2.17662 2.18621 2.21502 2.23015 2.24795 2.27145 2.27474 2.28972 2.32147 2.35908 2.37412 2.40711 2.43796 2.44613 2.47379 2.48190 2.51515 2.52345 2.54380 2.55674 2.61170 2.65530 2.70216 2.70941 2.72226 2.75780 2.76636 2.80924 2.86218 2.87296 2.88974 2.92721 2.99650 3.01042 3.01785 3.08258 3.08846 3.09721 3.09876 3.10785 3.12058 3.16287 3.25981 3.26645 -0.5354 1.2348 0.1236 1.3515 -52.2884 -57.4691 -55.6154 -1.2069 -0.1449 0.0294 2.8359 -2.3448 -0.4911 -1.2069 -0.1449 0.0294 -4.0372 2.9403 0.4587 3.7639 1.3712 -0.8298 -4.6106 1.5133 0.6424 0.6650 -1746.8414 -421.1835 -116.3213 -20.2670 -2.7706 -0.0182 -2.1816 -1.1775 0.7149 -368.6525 -295.2485 -85.6085 2.1320 1.6622 -2.6639 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;5;6;9;10;11;12;13;14;18;19;20;21;22;23/rA:23nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0962,.2888,-.0152;.8971,1.443,.0677;.3792,-.9411,-.1014;2.3248,1.0145,-.2879;.5721,2.2545,-.6063;.8667,1.8689,1.0879;1.7701,-1.4439,-.1101;2.7051,-.314,.3662;2.4109,.9077,-1.3834;3.0384,1.8001,.0058;1.8732,-2.3289,.5383;2.0455,-1.7713,-1.1281;2.622,-.221,1.4623;3.7513,-.5777,.1454;-1.5644,.639,.0262;-2.4955,-.5915,.0055;-3.9351,-.2567,.0262;-1.7553,1.2451,.9258;-1.811,1.3017,-.8303;-2.2374,-1.2244,.8699;-2.2409,-1.1795,-.8948;-4.5092,-.2109,.9675;-4.4467,.0634,-.8873; 0.000000 1.524997 0.000000 1.321440 2.445580 0.000000 2.542068 1.532414 2.764878 0.000000 2.158713 1.103833 3.241021 2.170458 0.000000 2.154184 1.106001 3.090025 2.179168 1.762411 0.000000 2.548424 3.021271 1.479014 2.526498 3.919168 3.636748 0.000000 2.890688 2.538733 2.453915 1.528897 3.477492 2.943737 1.541989 0.000000 2.922490 2.164217 3.031462 1.104052 2.408117 3.068534 2.749959 2.154137 0.000000 3.479948 2.171746 3.820625 1.101208 2.581420 2.427336 3.485084 2.170404 1.766289 0.000000 3.322301 3.924532 2.137166 3.473504 4.900130 4.351633 1.101979 2.186656 3.802399 4.323234 0.000000 3.173230 3.616641 2.125966 2.923084 4.318549 4.421626 1.104232 2.188952 2.715822 3.876364 1.765709 0.000000 3.135548 2.772988 2.827408 2.162913 3.822285 2.754790 2.166540 1.103211 3.068677 2.525845 2.420308 3.073449 0.000000 3.947098 3.497913 3.400585 2.181194 4.323586 3.898005 2.177343 1.101245 2.517937 2.486253 2.597789 2.440545 1.771073 0.000000 1.509968 2.589818 2.508129 3.919879 2.752206 2.924071 3.933970 4.387775 4.226435 4.747036 4.570383 4.491455 4.508706 5.454448 0.000000 2.555731 3.956304 2.897793 5.089185 4.228932 4.304543 4.351411 5.220404 5.315021 6.028518 4.731588 4.826690 5.333682 6.248299 1.543169 0.000000 3.877670 5.122556 4.370092 6.395340 5.198159 5.357464 5.828989 6.649117 6.604169 7.270493 6.188132 6.276428 6.712633 7.693978 2.534230 1.478203 0.000000 2.133645 2.794791 3.223455 4.263016 2.963671 2.700071 4.553255 4.758050 4.775353 4.912641 5.107818 5.269035 4.647386 5.852663 1.101386 2.183506 2.795703 0.000000 2.151894 2.856545 3.218388 4.181027 2.576256 3.342326 4.569551 4.943354 4.276194 4.946075 5.350470 4.940010 5.217848 5.951658 1.110581 2.179667 2.770153 1.757870 0.000000 2.767269 4.193269 2.805361 5.212132 4.709061 4.387615 4.131369 5.050769 5.588398 6.142309 4.269286 4.757499 4.997143 6.066869 2.153376 1.101995 2.128520 2.516699 3.074624 0.000000 2.744011 4.201318 2.747931 5.101725 4.448475 4.783425 4.095564 5.177062 5.122044 6.128642 4.505653 4.333324 5.488425 6.111500 2.147781 1.105017 2.137779 3.070672 2.518999 1.765227 0.000000 4.548580 5.724744 5.056857 7.055515 5.862973 5.765399 6.489262 7.239993 7.393655 7.869847 6.738327 7.056181 7.148331 8.309334 3.206235 2.263933 1.103523 3.115320 3.577713 2.489537 3.090530 0.000000 4.442778 5.601016 4.991574 6.864166 5.483458 5.949241 6.443947 7.270606 6.927238 7.735649 6.906301 6.750735 7.454420 8.287589 3.077876 2.243492 1.094799 3.453579 2.912669 3.102769 2.531895 1.875993 0.000000 3.9650353 0.8293003 0.7150487 Grimme-D2 -0.0140384347 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= 205 205 205 205 205 MxSgAt= 23 MxSgA2= 23. 0 forward 108.0963 0 1 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;5;6;9;10;11;12;13;14;18;19;20;21;22;23/rA:23nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0096,.1315,-.0321;.7932,1.4011,.0835;.456,-1.0475,-.1061;2.2593,1.0593,-.2651;.4152,2.1951,-.5831;.7175,1.7991,1.1118;1.8815,-1.4744,-.1221;2.7298,-.2656,.3484;2.3539,.9975,-1.363;2.9176,1.8798,.0627;2.0768,-2.3504,.5173;2.1684,-1.7739,-1.1452;2.6636,-.1955,1.448;3.7915,-.4356,.1061;-1.8984,.5307,.0017;-2.564,-.8059,.0273;-3.7091,.0932,.0221;-1.8496,1.1194,.9206;-1.8744,1.0951,-.9329;-2.3482,-1.3719,.9408;-2.3524,-1.3998,-.8702;-4.2124,.3608,.9532;-4.2152,.3459,-.9115; 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;5;6;9;10;11;12;13;14;18;19;20;21;22;23/rA:23nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0096,.1315,-.0321;.7932,1.4011,.0835;.456,-1.0475,-.1061;2.2593,1.0593,-.2651;.4152,2.1951,-.5831;.7175,1.7991,1.1118;1.8815,-1.4744,-.1221;2.7298,-.2656,.3484;2.3539,.9975,-1.363;2.9176,1.8798,.0627;2.0768,-2.3504,.5173;2.1684,-1.7739,-1.1452;2.6636,-.1955,1.448;3.7915,-.4356,.1061;-1.8984,.5307,.0017;-2.564,-.8059,.0273;-3.7091,.0932,.0221;-1.8496,1.1194,.9206;-1.8744,1.0951,-.9329;-2.3482,-1.3719,.9408;-2.3524,-1.3998,-.8702;-4.2124,.3608,.9532;-4.2152,.346,-.9115; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 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 -0.0140415081 1 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;5;6;9;10;11;12;13;14;18;19;20;21;22;23/rA:23nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0312,.1428,-.0311;.7917,1.4216,.0859;.4559,-1.0286,-.104;2.2609,1.077,-.263;.4174,2.2165,-.5813;.7185,1.8191,1.1143;1.8834,-1.4564,-.1197;2.7319,-.2474,.3504;2.3553,1.016,-1.3608;2.9165,1.8993,.066;2.0805,-2.3333,.5178;2.1687,-1.7554,-1.1433;2.6661,-.1768,1.45;3.7941,-.4161,.1079;-1.9306,.5557,.0044;-2.5603,-.7937,.0294;-3.6921,.1182,.024;-1.8318,1.133,.9262;-1.8554,1.1081,-.9344;-2.3411,-1.3565,.9433;-2.3442,-1.3841,-.8684;-4.2045,.3771,.9535;-4.2075,.362,-.9078; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 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 -0.0140456076 2 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;5;6;9;10;11;12;13;14;18;19;20;21;22;23/rA:23nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0517,.1354,-.0322;.7876,1.424,.0863;.4532,-1.0277,-.1039;2.2604,1.076,-.263;.4176,2.2196,-.5817;.7171,1.8209,1.1147;1.883,-1.4568,-.1193;2.732,-.2476,.3502;2.3545,1.0162,-1.3608;2.9125,1.9005,.0676;2.082,-2.3347,.5161;2.1663,-1.7553,-1.1434;2.6666,-.1764,1.4499;3.7946,-.4149,.1075;-1.9643,.5622,.005;-2.558,-.7997,.0295;-3.6777,.125,.0238;-1.8156,1.1262,.9283;-1.8379,1.1006,-.9365;-2.3364,-1.3596,.9437;-2.3384,-1.387,-.8688;-4.199,.375,.9515;-4.2022,.3595,-.906; 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def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 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 -0.0141074751 8 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;5;6;9;10;11;12;13;14;18;19;20;21;22;23/rA:23nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.1125,.1845,-.0239;.8068,1.4043,.0841;.4504,-1.0148,-.105;2.2626,1.0759,-.2649;.4287,2.2029,-.577;.7328,1.8047,1.1122;1.877,-1.4409,-.1216;2.7333,-.2453,.3528;2.3613,1.0113,-1.3623;2.9223,1.896,.0595;2.0486,-2.315,.5279;2.1684,-1.7487,-1.1412;2.663,-.1764,1.4516;3.7933,-.4245,.113;-1.6212,.4899,-.0007;-2.5652,-.7146,.0281;-3.8372,.0413,.0261;-1.8358,1.1282,.8737;-1.8657,1.108,-.8816;-2.4012,-1.3226,.9313;-2.4145,-1.352,-.8573;-4.2637,.4092,.9621;-4.2657,.3961,-.9142; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 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 -0.0141350105 9 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;5;6;9;10;11;12;13;14;18;19;20;21;22;23/rA:23nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.1117,.1839,-.0232;.807,1.4016,.0841;.4476,-1.0129,-.1057;2.2623,1.0745,-.2657;.4298,2.2018,-.5756;.735,1.8009,1.1127;1.8728,-1.4359,-.1214;2.7335,-.2447,.3537;2.3616,1.0087,-1.363;2.9195,1.8967,.0579;2.0405,-2.3108,.5279;2.1644,-1.7446,-1.1407;2.6631,-.1747,1.4524;3.7929,-.4266,.1137;-1.5944,.4844,-.001;-2.5648,-.6985,.0278;-3.8593,.0254,.0265;-1.8055,1.1277,.8704;-1.8353,1.1081,-.8788;-2.4076,-1.3122,.9286;-2.4222,-1.3416,-.8552;-4.2748,.4122,.9609;-4.2771,.3996,-.9121; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 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 -0.0141553468 10 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;5;6;9;10;11;12;13;14;18;19;20;21;22;23/rA:23nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.1043,.1818,-.0225;.8092,1.3989,.0844;.4469,-1.0142,-.1069;2.2627,1.0733,-.2669;.4295,2.1992,-.5735;.7379,1.7963,1.1138;1.869,-1.4317,-.1212;2.733,-.2438,.355;2.3612,1.0049,-1.3642;2.9186,1.8974,.0544;2.035,-2.3075,.5272;2.1616,-1.7399,-1.1403;2.6629,-.1725,1.4536;3.7916,-.4295,.1145;-1.5751,.485,-.0012;-2.5652,-.6802,.0273;-3.884,.0064,.027;-1.7786,1.1336,.8692;-1.8078,1.1144,-.8781;-2.4091,-1.2978,.9258;-2.4243,-1.3269,-.8534;-4.2912,.4068,.9595;-4.294,.3952,-.9094; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 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 -0.0141609446 11 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;5;6;9;10;11;12;13;14;18;19;20;21;22;23/rA:23nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0989,.1793,-.0215;.8143,1.3959,.0853;.4481,-1.0178,-.1084;2.265,1.0723,-.269;.4303,2.1961,-.5703;.7438,1.7915,1.1155;1.8685,-1.4303,-.121;2.7324,-.2431,.3566;2.3609,.9999,-1.3662;2.9217,1.8972,.0484;2.0358,-2.3069,.526;2.1629,-1.7367,-1.1403;2.6608,-.1698,1.455;3.7906,-.4322,.1174;-1.564,.494,-.0012;-2.5665,-.6614,.0267;-3.908,-.0144,.0274;-1.7565,1.146,.8695;-1.7847,1.1269,-.8791;-2.4038,-1.2808,.9232;-2.4189,-1.3091,-.8525;-4.3157,.3862,.9584;-4.3192,.3759,-.9065; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 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 -0.0141440123 12 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;5;6;9;10;11;12;13;14;18;19;20;21;22;23/rA:23nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0942,.1785,-.0208;.8208,1.3936,.0868;.4479,-1.021,-.1098;2.2698,1.0702,-.2718;.4351,2.195,-.5659;.7543,1.7863,1.1183;1.8704,-1.4306,-.121;2.7336,-.2435,.3582;2.3628,.9938,-1.369;2.9282,1.8954,.0414;2.0383,-2.3073,.5258;2.1672,-1.7357,-1.14;2.6573,-.1676,1.4562;3.7924,-.4355,.1241;-1.5592,.5076,-.0012;-2.5681,-.644,.026;-3.9285,-.0356,.028;-1.7522,1.1642,.8689;-1.7801,1.1452,-.8789;-2.3983,-1.2642,.9213;-2.4137,-1.2914,-.8529;-4.3492,.3529,.9588;-4.3532,.3448,-.9046; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 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 -0.0141321474 13 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;5;6;9;10;11;12;13;14;18;19;20;21;22;23/rA:23nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0983,.1813,-.0203;.8281,1.3911,.088;.4485,-1.0189,-.1103;2.2739,1.0673,-.2747;.4416,2.1979,-.5585;.7663,1.7799,1.1216;1.8697,-1.4313,-.1209;2.7342,-.245,.3599;2.3637,.9853,-1.3719;2.934,1.893,.0332;2.038,-2.3094,.5239;2.1669,-1.7342,-1.1403;2.6532,-.1659,1.4574;3.7935,-.4406,.1311;-1.5585,.5204,-.0013;-2.5705,-.6313,.0256;-3.9386,-.0515,.0282;-1.7115,1.1724,.8725;-1.7367,1.1521,-.8847;-2.3868,-1.2494,.9197;-2.4011,-1.2749,-.8536;-4.3897,.2968,.9597;-4.3944,.2912,-.9028; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 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 -0.0140950693 14 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;5;6;9;10;11;12;13;14;18;19;20;21;22;23/rA:23nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0908,.1829,-.0205;.8312,1.3922,.0896;.4445,-1.0201,-.1108;2.2779,1.0634,-.2768;.4479,2.2008,-.5549;.7753,1.7773,1.1245;1.8693,-1.4316,-.1205;2.7357,-.2479,.3609;2.365,.9785,-1.374;2.9412,1.8881,.0273;2.0353,-2.3108,.5239;2.167,-1.7355,-1.1397;2.6513,-.1673,1.458;3.7953,-.4459,.1355;-1.5528,.5317,-.0016;-2.5658,-.6191,.025;-3.9507,-.066,.0286;-1.755,1.1965,.8677;-1.782,1.1765,-.8798;-2.3801,-1.2388,.9181;-2.3949,-1.2639,-.8538;-4.4217,.2506,.9644;-4.4254,.2485,-.906; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 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 -0.0140674295 15 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;5;6;9;10;11;12;13;14;18;19;20;21;22;23/rA:23nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.093,.1912,-.0202;.8431,1.3928,.0906;.4455,-1.0122,-.1115;2.2857,1.0592,-.2787;.4622,2.2056,-.5509;.7896,1.7768,1.1262;1.8666,-1.4329,-.1196;2.7385,-.2523,.3615;2.3704,.9716,-1.3758;2.952,1.8822,.0229;2.0256,-2.3111,.5275;2.1643,-1.7396,-1.1378;2.6542,-.1701,1.4584;3.7972,-.4556,.1364;-1.5622,.5429,-.0021;-2.5663,-.6118,.0243;-3.9604,-.0829,.0291;-1.737,1.1966,.8687;-1.7648,1.1779,-.8814;-2.3782,-1.2318,.9168;-2.3951,-1.2569,-.8544;-4.4533,.202,.9656;-4.4559,.2044,-.9053; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 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 -0.0140682973 16 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;5;6;9;10;11;12;13;14;18;19;20;21;22;23/rA:23nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0982,.1986,-.0208;.8449,1.396,.0915;.4356,-1.0089,-.1113;2.2875,1.0544,-.2797;.4696,2.2132,-.5483;.7956,1.7801,1.1276;1.8575,-1.4326,-.1179;2.737,-.2579,.3614;2.3691,.964,-1.3768;2.9575,1.876,.0187;2.0153,-2.3141,.5255;2.1516,-1.7405,-1.1368;2.6576,-.1738,1.4585;3.7939,-.466,.1323;-1.5492,.5554,-.0019;-2.5607,-.6042,.0242;-3.9606,-.1004,.0285;-1.7344,1.2141,.8713;-1.7562,1.193,-.884;-2.3505,-1.2215,.9142;-2.3627,-1.244,-.8528;-4.4667,.1452,.9665;-4.4679,.1528,-.9065; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 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 -0.0140446180 17 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;5;6;9;10;11;12;13;14;18;19;20;21;22;23/rA:23nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0875,.2066,-.0197;.8543,1.3997,.0925;.434,-1.0023,-.1104;2.2934,1.0509,-.2806;.4819,2.2177,-.547;.807,1.782,1.1289;1.8515,-1.4354,-.1171;2.7367,-.2635,.3606;2.3721,.9587,-1.3778;2.9682,1.8688,.0157;1.9985,-2.315,.5308;2.1428,-1.7467,-1.1356;2.6583,-.1795,1.4578;3.7919,-.4786,.13;-1.5631,.5682,-.003;-2.5544,-.5985,.023;-3.9676,-.1189,.0289;-1.7347,1.2216,.868;-1.7663,1.2053,-.8822;-2.3487,-1.2138,.9145;-2.3647,-1.2392,-.8552;-4.4872,.1022,.9666;-4.486,.1177,-.9056; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 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 -0.0140203286 18 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;5;6;9;10;11;12;13;14;18;19;20;21;22;23/rA:23nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.1015,.2188,-.0209;.8622,1.4034,.0933;.4293,-.9911,-.1111;2.2995,1.0461,-.282;.4977,2.228,-.543;.8232,1.7846,1.131;1.8432,-1.4364,-.1151;2.7367,-.27,.3596;2.3782,.953,-1.3791;2.9823,1.8586,.0126;1.982,-2.3138,.5386;2.1352,-1.7582,-1.1306;2.6592,-.1853,1.4568;3.7904,-.4929,.1291;-1.5549,.5754,-.0023;-2.5516,-.5959,.0229;-3.9663,-.1355,.0283;-1.7478,1.2316,.8702;-1.7715,1.2139,-.8801;-2.3388,-1.2115,.9132;-2.3553,-1.2342,-.8559;-4.4989,.0525,.9647;-4.4952,.0786,-.9037; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 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 -0.0140278762 19 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;5;6;9;10;11;12;13;14;18;19;20;21;22;23/rA:23nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0896,.2278,-.0203;.8666,1.4104,.0936;.4186,-.988,-.1113;2.3024,1.0424,-.2832;.5064,2.2375,-.5417;.8292,1.7904,1.1314;1.8318,-1.438,-.1127;2.7331,-.2763,.3582;2.3784,.9491,-1.3805;2.9881,1.8518,.0116;1.9669,-2.3143,.5423;2.1207,-1.7643,-1.1271;2.6606,-.1888,1.4555;3.785,-.5035,.1244;-1.5629,.5877,-.001;-2.5411,-.5939,.0218;-3.9666,-.1529,.0278;-1.7458,1.2363,.8741;-1.7692,1.2207,-.8818;-2.3142,-1.2092,.9096;-2.3238,-1.2276,-.8559;-4.4991,.0182,.9668;-4.4903,.0583,-.9077; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 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 -0.0140301829 20 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;5;6;9;10;11;12;13;14;18;19;20;21;22;23/rA:23nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.1004,.2389,-.0182;.8714,1.4139,.093;.4136,-.9767,-.1079;2.3039,1.0376,-.2837;.5137,2.2397,-.5452;.8332,1.7983,1.1291;1.8196,-1.4408,-.1116;2.7286,-.2835,.3572;2.3767,.9434,-1.3812;2.9943,1.8439,.0091;1.949,-2.3184,.5431;2.1039,-1.7672,-1.1272;2.6595,-.1954,1.4546;3.7782,-.5168,.1193;-1.5589,.5975,-.0017;-2.5282,-.5932,.0191;-3.9582,-.1713,.028;-1.7427,1.2427,.8749;-1.7802,1.2382,-.8788;-2.295,-1.205,.9067;-2.3101,-1.2237,-.8606;-4.4955,-.0121,.9659;-4.4827,.048,-.9047; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 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 -0.0140193708 21 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;5;6;9;10;11;12;13;14;18;19;20;21;22;23/rA:23nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.092,.2512,-.0207;.8785,1.4216,.0921;.4034,-.9698,-.1079;2.3092,1.0328,-.2859;.5295,2.2494,-.5484;.8467,1.8068,1.1282;1.8082,-1.4405,-.1101;2.7251,-.2902,.3574;2.3794,.9334,-1.3832;3.0077,1.8339,.0023;1.9285,-2.3187,.5455;2.0892,-1.7706,-1.1256;2.6553,-.2013,1.4548;3.7731,-.5326,.1212;-1.5612,.6069,.0045;-2.5252,-.5926,.0202;-3.9546,-.1919,.025;-1.7624,1.2552,.8827;-1.7682,1.243,-.8706;-2.29,-1.209,.904;-2.2994,-1.2138,-.8637;-4.503,-.0538,.9619;-4.4826,.0322,-.9059; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 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 -0.0140205678 22 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;5;6;9;10;11;12;13;14;18;19;20;21;22;23/rA:23nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0986,.2621,-.0135;.8854,1.4266,.0888;.3988,-.96,-.1057;2.313,1.0274,-.2883;.5394,2.2536,-.5549;.856,1.8191,1.1224;1.7984,-1.4432,-.1101;2.7205,-.297,.3577;2.3838,.9268,-1.3853;3.0161,1.8245,-.0007;1.9167,-2.3211,.546;2.0799,-1.7753,-1.1249;2.6474,-.2055,1.4548;3.7684,-.543,.126;-1.5639,.6159,.0059;-2.5121,-.5914,.0152;-3.954,-.2103,.0258;-1.7563,1.2475,.8885;-1.792,1.2575,-.8679;-2.2693,-1.2106,.8959;-2.2771,-1.2108,-.8689;-4.4971,-.0798,.9637;-4.4659,.0408,-.9061; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 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 -0.0140291114 23 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;5;6;9;10;11;12;13;14;18;19;20;21;22;23/rA:23nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0971,.271,-.0213;.8868,1.4317,.0831;.3891,-.9551,-.105;2.3141,1.0232,-.2884;.5473,2.2572,-.5654;.8568,1.8268,1.1152;1.7862,-1.4439,-.1081;2.7126,-.3023,.361;2.388,.9208,-1.3849;3.0197,1.8171,.0006;1.8995,-2.3233,.5471;2.0662,-1.7757,-1.1233;2.636,-.2082,1.4576;3.7602,-.5541,.1334;-1.5623,.6257,.0138;-2.503,-.593,.0122;-3.9402,-.2255,.0265;-1.7588,1.2494,.9052;-1.7897,1.2765,-.8518;-2.2474,-1.2144,.8869;-2.2622,-1.1979,-.8799;-4.4935,-.121,.967;-4.4593,.0495,-.8972; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 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 -0.0140222603 24 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;5;6;9;10;11;12;13;14;18;19;20;21;22;23/rA:23nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0985,.2835,-.0115;.8945,1.4389,.0769;.3839,-.9442,-.104;2.3202,1.0186,-.2883;.5589,2.2574,-.5825;.8617,1.8479,1.1037;1.7756,-1.4458,-.1105;2.7084,-.3103,.3616;2.3977,.9163,-1.3846;3.0302,1.8079,.004;1.8832,-2.3273,.543;2.0536,-1.7771,-1.1264;2.6306,-.2167,1.458;3.7549,-.5673,.1351;-1.5653,.6312,.016;-2.4929,-.5924,.0126;-3.9417,-.2452,.024;-1.7704,1.2525,.9093;-1.7925,1.2782,-.8473;-2.237,-1.2215,.8818;-2.2484,-1.1909,-.8832;-4.4841,-.1408,.963;-4.4502,.0529,-.8969; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 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 -0.0140067591 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= 204 204 204 204 204 MxSgAt= 23 MxSgA2= 23. 25 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;5;6;9;10;11;12;13;14;18;19;20;21;22;23/rA:23nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0962,.2888,-.0152;.8971,1.443,.0677;.3792,-.9411,-.1014;2.3248,1.0145,-.2879;.5721,2.2545,-.6063;.8667,1.8689,1.0879;1.7701,-1.4439,-.1101;2.7051,-.314,.3662;2.4109,.9077,-1.3834;3.0384,1.8001,.0058;1.8732,-2.3289,.5383;2.0455,-1.7713,-1.1281;2.622,-.221,1.4623;3.7513,-.5777,.1454;-1.5644,.639,.0262;-2.4955,-.5915,.0055;-3.9351,-.2567,.0262;-1.7553,1.2451,.9258;-1.811,1.3017,-.8303;-2.2374,-1.2244,.8699;-2.2409,-1.1795,-.8948;-4.5092,-.2109,.9675;-4.4467,.0634,-.8873; 1 open 1 0 1 -350.705560969752 -350.747981277310 -0.042420307558 -350.802183365966 -0.054202088656 -350.808102619646 -0.005919253680 -350.809526671730 -0.001424052083 -350.810545121074 -0.001018449345 -350.810999724408 -0.000454603334 -350.811235920718 -0.000236196310 -350.811398185527 -0.000162264808 -350.811463900159 -0.000065714633 -350.811486294365 -0.000022394205 -350.811498746915 -0.000012452551 -350.811501687797 -0.000002940882 -350.811502346712 -0.000000658915 -350.811498270357 0.000004076354 -350.811498400698 -0.000000130340 -350.811498405484 -0.000000004786 -350.811498408074 -0.000000002590 -350.811498408989 -0.000000000915 -350.811498409692 -0.000000000703 -350.811498410466 -0.000000000773 -350.811498411127 -0.000000000661 -350.811498411542 -0.000000000416 -350.811498411700 -0.000000000158 -350.811498411761 -0.000000000060 -350.811498411781 -0.000000000020 -350.811498411784 -0.000000000003 -350.811498412 27 0.4015 3.465107130357e+02 -1.665948021551e+03 5.407170130021e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221136529 LenY= 3221094063 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. 0.4015 Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111 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. 6904 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=761710273. 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= 19306 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.53D-14 1.39D-09 XBig12= 1.96D-01 1.64D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.53D-14 1.39D-09 XBig12= 3.08D-02 6.46D-02. 66 vectors produced by pass 2 Test12= 1.53D-14 1.39D-09 XBig12= 1.59D-03 8.77D-03. 66 vectors produced by pass 3 Test12= 1.53D-14 1.39D-09 XBig12= 2.82D-05 7.70D-04. 66 vectors produced by pass 4 Test12= 1.53D-14 1.39D-09 XBig12= 2.99D-07 6.40D-05. 66 vectors produced by pass 5 Test12= 1.53D-14 1.39D-09 XBig12= 2.73D-09 5.44D-06. 66 vectors produced by pass 6 Test12= 1.53D-14 1.39D-09 XBig12= 2.22D-11 5.12D-07. 30 vectors produced by pass 7 Test12= 1.53D-14 1.39D-09 XBig12= 1.62D-13 4.21D-08. 5 vectors produced by pass 8 Test12= 1.53D-14 1.39D-09 XBig12= 1.20D-15 2.53D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 497 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 166.546 -22.426 117.420 -2.084 2.459 86.959 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C C C H H C C H H H H H H C C C H H H H H H 13 13 13 13 1 1 13 13 1 1 1 1 1 1 13 13 13 1 1 1 1 1 1 -0.17631 0.04965 0.30156 -0.01618 -0.00265 -0.00202 0.01166 0.02063 0.00027 0.00054 0.00266 0.00120 -0.00046 0.00200 -0.07631 -0.00356 -0.11896 -0.00633 -0.00681 -0.00091 -0.00101 0.00511 0.00520 -99.10509 27.90807 169.50511 -9.09317 -5.91958 -4.51971 6.55222 11.59454 0.60853 1.20868 5.95015 2.67901 -1.01767 4.46032 -42.89628 -2.00108 -66.86667 -14.14932 -15.22089 -2.03431 -2.26556 11.41530 11.62839 -35.36316 9.95829 60.48364 -3.24467 -2.11226 -1.61274 2.33800 4.13722 0.21714 0.43129 2.12316 0.95594 -0.36313 1.59155 -15.30646 -0.71404 -23.85969 -5.04883 -5.43119 -0.72589 -0.80841 4.07326 4.14930 -33.05790 9.30913 56.54082 -3.03316 -1.97456 -1.50761 2.18559 3.86752 0.20298 0.40317 1.98476 0.89362 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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 6 6 6 6 1 1 6 6 1 1 1 1 1 1 6 6 6 1 1 1 1 1 1 -0.000000111 -0.000000703 -0.000000024 0.000000672 0.000000412 0.000000440 -0.000000821 0.000000523 0.000000044 -0.000000011 -0.000001353 0.000000396 0.000000796 -0.000000265 0.000000180 0.000000400 -0.000000453 -0.000000119 -0.000000122 -0.000000994 -0.000000110 0.000000198 -0.000000463 0.000000298 0.000000500 -0.000000709 0.000000057 0.000000711 -0.000000668 0.000000582 -0.000000888 -0.000000598 0.000000178 -0.000000544 -0.000000581 0.000000273 -0.000000297 -0.000000947 0.000000311 -0.000000325 -0.000001311 0.000000451 0.000000547 0.000000996 -0.000000784 -0.000000139 0.000000112 0.000000287 -0.000000415 0.000001433 -0.000000168 0.000000173 0.000000582 -0.000000085 0.000000420 0.000000508 0.000000215 -0.000000707 0.000000981 -0.000000844 -0.000000344 0.000000828 -0.000000351 0.000000117 0.000001227 -0.000000742 0.000000190 0.000001444 -0.000000487 0.000001444 0.000000619 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 0 1 -350.693421164494 -350.739152818565 -0.045731654070 -350.799758687837 -0.060605869273 -350.807081271887 -0.007322584050 -350.809316453526 -0.002235181639 -350.811241744584 -0.001925291058 -350.812171493181 -0.000929748597 -350.812823739866 -0.000652246685 -350.813349492677 -0.000525752811 -350.813667163609 -0.000317670932 -350.813813274080 -0.000146110471 -350.813931172118 -0.000117898038 -350.813987893698 -0.000056721581 -350.813998514407 -0.000010620709 -350.814005949166 -0.000007434758 -350.814009853857 -0.000003904691 -350.814012759363 -0.000002905506 -350.814014545678 -0.000001786315 -350.814015194937 -0.000000649259 -350.814015445325 -0.000000250387 -350.814000849542 0.000014595783 -350.814001010215 -0.000000160673 -350.814001010730 -0.000000000516 -350.814001022397 -0.000000011666 -350.814001023605 -0.000000001209 -350.814001024342 -0.000000000737 -350.814001024927 -0.000000000584 -350.814001025436 -0.000000000509 -350.814001026017 -0.000000000581 -350.814001026949 -0.000000000931 -350.814001028207 -0.000000001258 -350.814001031790 -0.000000003583 -350.814001042442 -0.000000010652 -350.814001058593 -0.000000016150 -350.814001064918 -0.000000006326 -350.814001065413 -0.000000000494 -350.814001065508 -0.000000000095 -350.814001065521 -0.000000000013 -350.814001065517 0.000000000004 -350.814001066 39 0.0193 3.464933107495e+02 -1.666325738017e+03 5.409154992532e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221136529 LenY= 3221094063 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. 0.0193 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -350.681121352454 -350.731235992795 -0.050114640341 -350.799796137621 -0.068560144826 -350.808873073139 -0.009076935518 -350.811927725758 -0.003054652619 -350.814775544234 -0.002847818476 -350.816117262107 -0.001341717874 -350.817245140193 -0.001127878086 -350.818123003266 -0.000877863073 -350.818564089731 -0.000441086465 -350.818828199007 -0.000264109276 -350.819029903062 -0.000201704055 -350.819099973079 -0.000070070016 -350.819108248572 -0.000008275493 -350.819109021075 -0.000000772503 -350.819093352666 0.000015668409 -350.819093529782 -0.000000177116 -350.819093544202 -0.000000014419 -350.819093552851 -0.000000008650 -350.819093559419 -0.000000006568 -350.819093565449 -0.000000006030 -350.819093570892 -0.000000005443 -350.819093575680 -0.000000004788 -350.819093583862 -0.000000008182 -350.819093597688 -0.000000013826 -350.819093600395 -0.000000002706 -350.819093600608 -0.000000000214 -350.819093600629 -0.000000000021 -350.819093600634 -0.000000000005 -350.819093600634 0.000000000001 -350.819093600639 -0.000000000005 -350.819093601 31 -0.0000 3.465502888877e+02 -1.666825566828e+03 5.411216380980e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221136529 LenY= 3221094063 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 -350.678113512723 -350.730482756016 -0.052369243293 -350.803611416464 -0.073128660447 -350.813794527281 -0.010183110817 -350.817240145382 -0.003445618101 -350.820474594856 -0.003234449474 -350.821944703465 -0.001470108609 -350.823186796707 -0.001242093242 -350.824097361372 -0.000910564665 -350.824554072308 -0.000456710936 -350.824826738837 -0.000272666529 -350.824954519633 -0.000127780796 -350.824977807946 -0.000023288313 -350.824979165158 -0.000001357213 -350.824963583342 0.000015581817 -350.824963945357 -0.000000362015 -350.824963973626 -0.000000028269 -350.824963985135 -0.000000011509 -350.824963990143 -0.000000005008 -350.824963992363 -0.000000002219 -350.824963993663 -0.000000001301 -350.824963994608 -0.000000000945 -350.824963996013 -0.000000001404 -350.824963998059 -0.000000002046 -350.824963999239 -0.000000001180 -350.824963999698 -0.000000000460 -350.824963999800 -0.000000000102 -350.824963999810 -0.000000000009 -350.824963999810 0.000000000000 -350.824963999815 -0.000000000005 -350.824964000 30 -0.0000 3.465576833861e+02 -1.666811208803e+03 5.410932842053e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221136529 LenY= 3221094063 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 -350.675882580453 -350.730679196541 -0.054796616088 -350.808571314769 -0.077892118228 -350.819341765698 -0.010770450929 -350.823074774089 -0.003733008391 -350.826453754994 -0.003378980905 -350.828100021824 -0.001646266830 -350.829447324859 -0.001347303036 -350.830313844342 -0.000866519483 -350.830787006881 -0.000473162539 -350.831018327843 -0.000231320962 -350.831070260452 -0.000051932609 -350.831072906046 -0.000002645594 -350.831056294032 0.000016612014 -350.831056441566 -0.000000147534 -350.831056444586 -0.000000003019 -350.831056460256 -0.000000015670 -350.831056461752 -0.000000001497 -350.831056462733 -0.000000000981 -350.831056463181 -0.000000000448 -350.831056463337 -0.000000000156 -350.831056463386 -0.000000000049 -350.831056463397 -0.000000000011 -350.831056463405 -0.000000000008 -350.831056463412 -0.000000000007 -350.831056463415 -0.000000000003 -350.831056463423 -0.000000000008 -350.831056463428 -0.000000000005 -350.831056463427 0.000000000001 -350.831056463 29 -0.0000 3.465927618410e+02 -1.666915905488e+03 5.411109954346e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221136529 LenY= 3221094063 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 -350.677716604743 -350.733661905629 -0.055945300886 -350.814251472738 -0.080589567109 -350.824927090037 -0.010675617299 -350.828824788956 -0.003897698919 -350.832192803760 -0.003368014803 -350.834036604087 -0.001843800327 -350.835446506597 -0.001409902509 -350.836254338649 -0.000807832052 -350.836686617466 -0.000432278817 -350.836873353282 -0.000186735816 -350.836902417506 -0.000029064224 -350.836903519092 -0.000001101586 -350.836893996368 0.000009522724 -350.836894169246 -0.000000172878 -350.836894167779 0.000000001467 -350.836894196263 -0.000000028485 -350.836894198242 -0.000000001978 -350.836894199451 -0.000000001209 -350.836894200031 -0.000000000581 -350.836894200246 -0.000000000214 -350.836894200340 -0.000000000094 -350.836894200409 -0.000000000069 -350.836894200465 -0.000000000057 -350.836894200514 -0.000000000049 -350.836894200546 -0.000000000032 -350.836894200548 -0.000000000003 -350.836894200549 -0.000000000001 -350.836894201 28 0.0000 3.466163203631e+02 -1.666884040859e+03 5.410660679702e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221136529 LenY= 3221094063 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 -350.679839382804 -350.736641012778 -0.056801629973 -350.818624649713 -0.081983636935 -350.829593134990 -0.010968485277 -350.833675054866 -0.004081919876 -350.837079396586 -0.003404341720 -350.839196973547 -0.002117576961 -350.840674276376 -0.001477302829 -350.841374675248 -0.000700398872 -350.841800491009 -0.000425815762 -350.841932227418 -0.000131736408 -350.841946778241 -0.000014550823 -350.841947522923 -0.000000744682 -350.841932819257 0.000014703666 -350.841932958186 -0.000000138929 -350.841932955132 0.000000003054 -350.841932975447 -0.000000020314 -350.841932977204 -0.000000001757 -350.841932978806 -0.000000001602 -350.841932979792 -0.000000000986 -350.841932980245 -0.000000000452 -350.841932980591 -0.000000000346 -350.841932981062 -0.000000000471 -350.841932981278 -0.000000000216 -350.841932981351 -0.000000000073 -350.841932981371 -0.000000000020 -350.841932981372 -0.000000000001 -350.841932981373 -0.000000000001 -350.841932981 28 0.0000 3.466536984159e+02 -1.666766688536e+03 5.409723622059e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221136529 LenY= 3221094063 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 -350.681868466507 -350.739216589237 -0.057348122731 -350.822105356843 -0.082888767606 -350.833127937503 -0.011022580660 -350.837345292953 -0.004217355450 -350.840796940974 -0.003451648020 -350.843122994564 -0.002326053591 -350.844657196698 -0.001534202133 -350.845270412789 -0.000613216092 -350.845639524817 -0.000369112028 -350.845750693208 -0.000111168391 -350.845761113693 -0.000010420485 -350.845761871377 -0.000000757684 -350.845747812425 0.000014058953 -350.845747967433 -0.000000155009 -350.845747966518 0.000000000915 -350.845747983756 -0.000000017237 -350.845747985570 -0.000000001814 -350.845747986988 -0.000000001419 -350.845747987697 -0.000000000709 -350.845747987938 -0.000000000241 -350.845747988103 -0.000000000166 -350.845747988262 -0.000000000159 -350.845747988373 -0.000000000111 -350.845747988434 -0.000000000061 -350.845747988453 -0.000000000019 -350.845747988453 0.000000000000 -350.845747988453 -0.000000000000 -350.845747988 28 -0.0000 3.466759750540e+02 -1.666259146794e+03 5.406928812608e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221136529 LenY= 3221094063 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 -350.682045665753 -350.740142227985 -0.058096562232 -350.824145631253 -0.084003403268 -350.835352127149 -0.011206495896 -350.839719221951 -0.004367094802 -350.843285014656 -0.003565792705 -350.845781685591 -0.002496670936 -350.847292835192 -0.001511149601 -350.847876212736 -0.000583377543 -350.848223740751 -0.000347528015 -350.848299090334 -0.000075349583 -350.848303736606 -0.000004646273 -350.848284058451 0.000019678155 -350.848284365784 -0.000000307333 -350.848284376571 -0.000000010786 -350.848284417834 -0.000000041264 -350.848284424861 -0.000000007027 -350.848284428707 -0.000000003846 -350.848284430343 -0.000000001635 -350.848284431030 -0.000000000688 -350.848284431465 -0.000000000435 -350.848284431815 -0.000000000350 -350.848284432116 -0.000000000301 -350.848284432253 -0.000000000137 -350.848284432281 -0.000000000028 -350.848284432286 -0.000000000005 -350.848284432289 -0.000000000002 -350.848284432 27 0.0000 3.467035057345e+02 -1.665176276701e+03 5.401272554082e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221136529 LenY= 3221094063 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 -350.683183830637 -350.741438014167 -0.058254183530 -350.825971732680 -0.084533718513 -350.837100510148 -0.011128777467 -350.841562139921 -0.004461629773 -350.845146063667 -0.003583923746 -350.847704922644 -0.002558858976 -350.849234120970 -0.001529198327 -350.849781201020 -0.000547080050 -350.850101947526 -0.000320746506 -350.850174213038 -0.000072265512 -350.850179149575 -0.000004936537 -350.850163618526 0.000015531049 -350.850163787404 -0.000000168879 -350.850163789595 -0.000000002191 -350.850163810162 -0.000000020567 -350.850163813714 -0.000000003552 -350.850163816954 -0.000000003240 -350.850163819141 -0.000000002187 -350.850163820583 -0.000000001442 -350.850163821680 -0.000000001097 -350.850163822460 -0.000000000780 -350.850163822736 -0.000000000276 -350.850163822784 -0.000000000048 -350.850163822795 -0.000000000011 -350.850163822794 0.000000000001 -350.850163823 26 0.0000 3.466649414668e+02 -1.663299368236e+03 5.392030066506e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221136529 LenY= 3221094063 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 -350.683865515995 -350.742371815418 -0.058506299422 -350.827329367796 -0.084957552379 -350.838510297118 -0.011180929321 -350.843038435881 -0.004528138763 -350.846670598453 -0.003632162572 -350.849295718022 -0.002625119569 -350.850800450464 -0.001504732442 -350.851332092976 -0.000531642512 -350.851635796627 -0.000303703651 -350.851704029949 -0.000068233322 -350.851707231736 -0.000003201787 -350.851693471217 0.000013760519 -350.851693651363 -0.000000180145 -350.851693654645 -0.000000003283 -350.851693673971 -0.000000019326 -350.851693677678 -0.000000003707 -350.851693680940 -0.000000003263 -350.851693682913 -0.000000001972 -350.851693684102 -0.000000001189 -350.851693685075 -0.000000000973 -350.851693685871 -0.000000000796 -350.851693686151 -0.000000000280 -350.851693686198 -0.000000000047 -350.851693686203 -0.000000000005 -350.851693686203 0.000000000000 -350.851693686 26 0.0000 3.466677898553e+02 -1.661537715080e+03 5.383182976126e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221136529 LenY= 3221094063 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 -350.684990388700 -350.743601523851 -0.058611135151 -350.828981509535 -0.085379985684 -350.839953658832 -0.010972149297 -350.844530741034 -0.004577082202 -350.848182708729 -0.003651967695 -350.850812843874 -0.002630135145 -350.852293976887 -0.001481133013 -350.852833941883 -0.000539964996 -350.853134672415 -0.000300730532 -350.853199694735 -0.000065022319 -350.853202874459 -0.000003179724 -350.853184396464 0.000018477995 -350.853184564967 -0.000000168503 -350.853184570027 -0.000000005060 -350.853184592526 -0.000000022499 -350.853184597726 -0.000000005200 -350.853184601750 -0.000000004024 -350.853184603878 -0.000000002128 -350.853184605155 -0.000000001277 -350.853184606230 -0.000000001074 -350.853184607037 -0.000000000807 -350.853184607315 -0.000000000278 -350.853184607352 -0.000000000037 -350.853184607359 -0.000000000007 -350.853184607359 0.000000000000 -350.853184607 26 0.0000 3.466545785152e+02 -1.659891142074e+03 5.374989868359e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221136529 LenY= 3221094063 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 -350.687253013564 -350.745488691693 -0.058235678129 -350.830447307494 -0.084958615801 -350.841248648144 -0.010801340650 -350.845824770995 -0.004576122852 -350.849437851940 -0.003613080945 -350.852051885648 -0.002614033708 -350.853543939837 -0.001492054189 -350.854076434942 -0.000532495105 -350.854373579232 -0.000297144291 -350.854442811917 -0.000069232685 -350.854445780193 -0.000002968276 -350.854431732473 0.000014047720 -350.854431870910 -0.000000138437 -350.854431869907 0.000000001003 -350.854431895472 -0.000000025565 -350.854431899353 -0.000000003881 -350.854431902625 -0.000000003272 -350.854431904881 -0.000000002256 -350.854431906472 -0.000000001591 -350.854431907635 -0.000000001163 -350.854431908389 -0.000000000753 -350.854431908654 -0.000000000265 -350.854431908692 -0.000000000038 -350.854431908694 -0.000000000001 -350.854431908694 -0.000000000001 -350.854431909 26 0.0000 3.466219183152e+02 -1.657949915492e+03 5.365440023707e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221136529 LenY= 3221094063 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 -350.687838569240 -350.746285083072 -0.058446513832 -350.831875383761 -0.085590300689 -350.842405044232 -0.010529660471 -350.847006067191 -0.004601022959 -350.850616505441 -0.003610438250 -350.853257855211 -0.002641349770 -350.854743435107 -0.001485579895 -350.855272374242 -0.000528939136 -350.855573093365 -0.000300719122 -350.855635176607 -0.000062083242 -350.855637448381 -0.000002271775 -350.855615365840 0.000022082541 -350.855615522352 -0.000000156511 -350.855615522083 0.000000000269 -350.855615552372 -0.000000030289 -350.855615556874 -0.000000004502 -350.855615560454 -0.000000003580 -350.855615562981 -0.000000002527 -350.855615564704 -0.000000001723 -350.855615566037 -0.000000001333 -350.855615566838 -0.000000000801 -350.855615567102 -0.000000000264 -350.855615567136 -0.000000000034 -350.855615567144 -0.000000000008 -350.855615567146 -0.000000000003 -350.855615567 26 0.0000 3.466366019874e+02 -1.656512035029e+03 5.358166007767e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221136529 LenY= 3221094063 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 -350.690152253576 -350.748182880253 -0.058030626677 -350.833245827760 -0.085062947507 -350.843555082300 -0.010309254540 -350.848131040019 -0.004575957719 -350.851700119831 -0.003569079812 -350.854328740165 -0.002628620333 -350.855788098128 -0.001459357963 -350.856331369747 -0.000543271619 -350.856639501053 -0.000308131306 -350.856706040125 -0.000066539072 -350.856708473492 -0.000002433368 -350.856690379577 0.000018093915 -350.856690533858 -0.000000154281 -350.856690536501 -0.000000002644 -350.856690557364 -0.000000020863 -350.856690562062 -0.000000004698 -350.856690565798 -0.000000003736 -350.856690568457 -0.000000002659 -350.856690570249 -0.000000001791 -350.856690571719 -0.000000001470 -350.856690572624 -0.000000000906 -350.856690572913 -0.000000000288 -350.856690572954 -0.000000000041 -350.856690572958 -0.000000000004 -350.856690572962 -0.000000000004 -350.856690573 26 0.0000 3.466087173859e+02 -1.654763594103e+03 5.349560977885e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221136529 LenY= 3221094063 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 -350.691412575574 -350.749315329532 -0.057902753958 -350.834525763933 -0.085210434401 -350.844569156801 -0.010043392867 -350.849174966530 -0.004605809730 -350.852715249347 -0.003540282817 -350.855330232192 -0.002614982845 -350.856792074058 -0.001461841866 -350.857328501648 -0.000536427590 -350.857631295991 -0.000302794343 -350.857698259065 -0.000066963074 -350.857700801725 -0.000002542660 -350.857679297972 0.000021503753 -350.857679466344 -0.000000168372 -350.857679471315 -0.000000004970 -350.857679486571 -0.000000015256 -350.857679490522 -0.000000003951 -350.857679494410 -0.000000003888 -350.857679497697 -0.000000003287 -350.857679500069 -0.000000002372 -350.857679501865 -0.000000001796 -350.857679502761 -0.000000000896 -350.857679503022 -0.000000000260 -350.857679503055 -0.000000000033 -350.857679503059 -0.000000000004 -350.857679503057 0.000000000002 -350.857679503 26 0.0000 3.466016935334e+02 -1.653098578228e+03 5.341269986792e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221136529 LenY= 3221094063 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 -350.692680133950 -350.750455763668 -0.057775629718 -350.835608726539 -0.085152962871 -350.845470258431 -0.009861531892 -350.850070068806 -0.004599810374 -350.853582775435 -0.003512706630 -350.856174440440 -0.002591665005 -350.857628119128 -0.001453678688 -350.858172059130 -0.000543940002 -350.858479967605 -0.000307908475 -350.858546201676 -0.000066234071 -350.858548743749 -0.000002542074 -350.858522627699 0.000026116051 -350.858522780550 -0.000000152851 -350.858522786588 -0.000000006037 -350.858522797697 -0.000000011109 -350.858522801577 -0.000000003880 -350.858522804640 -0.000000003063 -350.858522807017 -0.000000002377 -350.858522808751 -0.000000001734 -350.858522810152 -0.000000001401 -350.858522810977 -0.000000000825 -350.858522811258 -0.000000000282 -350.858522811297 -0.000000000039 -350.858522811299 -0.000000000002 -350.858522811303 -0.000000000004 -350.858522811 26 0.0000 3.465990172833e+02 -1.651631800633e+03 5.333934100111e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221136529 LenY= 3221094063 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 -350.694366089332 -350.751800131813 -0.057434042481 -350.836620945097 -0.084820813284 -350.846276090824 -0.009655145727 -350.850867561346 -0.004591470522 -350.854330545598 -0.003462984252 -350.856906125799 -0.002575580200 -350.858343088081 -0.001436962282 -350.858887596782 -0.000544508701 -350.859207502369 -0.000319905587 -350.859276467090 -0.000068964721 -350.859278939495 -0.000002472404 -350.859255016997 0.000023922498 -350.859255247658 -0.000000230662 -350.859255250204 -0.000000002545 -350.859255280132 -0.000000029929 -350.859255285892 -0.000000005760 -350.859255289762 -0.000000003870 -350.859255292942 -0.000000003180 -350.859255295546 -0.000000002604 -350.859255297794 -0.000000002248 -350.859255299044 -0.000000001250 -350.859255299435 -0.000000000391 -350.859255299492 -0.000000000057 -350.859255299504 -0.000000000012 -350.859255299505 -0.000000000000 -350.859255300 26 0.0000 3.465812273315e+02 -1.650002960118e+03 5.325884937395e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221136529 LenY= 3221094063 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 -350.695260790121 -350.752621224173 -0.057360434052 -350.837616172258 -0.084994948085 -350.847072364310 -0.009456192051 -350.851700054584 -0.004627690274 -350.855137627934 -0.003437573350 -350.857716055881 -0.002578427947 -350.859143383902 -0.001427328021 -350.859685792316 -0.000542408414 -350.860002491464 -0.000316699148 -350.860069753584 -0.000067262120 -350.860072175535 -0.000002421951 -350.860051518105 0.000020657430 -350.860051696093 -0.000000177987 -350.860051704466 -0.000000008373 -350.860051713319 -0.000000008853 -350.860051717025 -0.000000003706 -350.860051720364 -0.000000003339 -350.860051723454 -0.000000003090 -350.860051725902 -0.000000002448 -350.860051727862 -0.000000001960 -350.860051728839 -0.000000000977 -350.860051729052 -0.000000000213 -350.860051729075 -0.000000000024 -350.860051729080 -0.000000000004 -350.860051729 25 0.0000 3.465762783371e+02 -1.648490076712e+03 5.318340068215e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221136529 LenY= 3221094063 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 -350.696332246742 -350.753574750952 -0.057242504210 -350.838440101822 -0.084865350870 -350.847801259831 -0.009361158009 -350.852430513109 -0.004629253278 -350.855838692792 -0.003408179683 -350.858391979483 -0.002553286691 -350.859815468400 -0.001423488917 -350.860356604690 -0.000541136289 -350.860672537548 -0.000315932858 -350.860743591605 -0.000071054057 -350.860746042748 -0.000002451143 -350.860736536770 0.000009505978 -350.860736702214 -0.000000165444 -350.860736706868 -0.000000004654 -350.860736717884 -0.000000011016 -350.860736721198 -0.000000003315 -350.860736723941 -0.000000002743 -350.860736726632 -0.000000002691 -350.860736728900 -0.000000002267 -350.860736730646 -0.000000001747 -350.860736731479 -0.000000000832 -350.860736731684 -0.000000000205 -350.860736731709 -0.000000000026 -350.860736731712 -0.000000000003 -350.860736732 25 0.0000 3.465751735056e+02 -1.647106299824e+03 5.311405794730e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221136529 LenY= 3221094063 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 -350.697678978898 -350.754615660286 -0.056936681388 -350.839319159059 -0.084703498773 -350.848464786653 -0.009145627594 -350.853116270683 -0.004651484030 -350.856467173555 -0.003350902872 -350.859001916918 -0.002534743362 -350.860409310938 -0.001407394020 -350.860950422181 -0.000541111243 -350.861274681223 -0.000324259042 -350.861348294789 -0.000073613566 -350.861351523480 -0.000003228691 -350.861347982013 0.000003541467 -350.861348177874 -0.000000195861 -350.861348184994 -0.000000007120 -350.861348201396 -0.000000016401 -350.861348207012 -0.000000005616 -350.861348211113 -0.000000004101 -350.861348214757 -0.000000003643 -350.861348218093 -0.000000003336 -350.861348220765 -0.000000002672 -350.861348221807 -0.000000001042 -350.861348222097 -0.000000000290 -350.861348222132 -0.000000000036 -350.861348222135 -0.000000000002 -350.861348222139 -0.000000000004 -350.861348222 26 0.0000 3.465571851320e+02 -1.645423223290e+03 5.303084113683e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221136529 LenY= 3221094063 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 -350.698296669996 -350.755222222774 -0.056925552778 -350.839960513948 -0.084738291174 -350.849028289711 -0.009067775763 -350.853693960678 -0.004665670967 -350.857009244964 -0.003315284286 -350.859526251578 -0.002517006614 -350.860920260091 -0.001394008514 -350.861470413342 -0.000550153251 -350.861805832506 -0.000335419164 -350.861875664161 -0.000069831655 -350.861878308077 -0.000002643916 -350.861875003369 0.000003304708 -350.861875176131 -0.000000172762 -350.861875184281 -0.000000008150 -350.861875194397 -0.000000010116 -350.861875198680 -0.000000004283 -350.861875202230 -0.000000003550 -350.861875205539 -0.000000003309 -350.861875208172 -0.000000002634 -350.861875210258 -0.000000002086 -350.861875211367 -0.000000001109 -350.861875211658 -0.000000000291 -350.861875211699 -0.000000000041 -350.861875211702 -0.000000000003 -350.861875211708 -0.000000000005 -350.861875212 26 0.0000 3.465624676906e+02 -1.644091513575e+03 5.296374056233e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221136529 LenY= 3221094063 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 -350.699465204027 -350.756113866684 -0.056648662657 -350.840625127567 -0.084511260883 -350.849541222069 -0.008916094502 -350.854219655614 -0.004678433545 -350.857465866841 -0.003246211227 -350.859964198507 -0.002498331666 -350.861349612368 -0.001385413861 -350.861906179635 -0.000556567267 -350.862244515878 -0.000338336243 -350.862316211401 -0.000071695523 -350.862318609960 -0.000002398559 -350.862318858857 -0.000000248897 -350.862319028363 -0.000000169506 -350.862319033249 -0.000000004886 -350.862319048369 -0.000000015120 -350.862319052729 -0.000000004360 -350.862319056249 -0.000000003519 -350.862319059554 -0.000000003305 -350.862319062201 -0.000000002647 -350.862319064313 -0.000000002112 -350.862319065462 -0.000000001149 -350.862319065764 -0.000000000302 -350.862319065806 -0.000000000042 -350.862319065809 -0.000000000003 -350.862319065811 -0.000000000002 -350.862319066 26 0.0000 3.465485194169e+02 -1.642571194917e+03 5.288843293411e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221136529 LenY= 3221094063 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 -350.700308971925 -350.756782507658 -0.056473535733 -350.841250085089 -0.084467577430 -350.850021495146 -0.008771410058 -350.854724985685 -0.004703490538 -350.857920113481 -0.003195127796 -350.860422798948 -0.002502685467 -350.861798395861 -0.001375596913 -350.862350745716 -0.000552349855 -350.862682609743 -0.000331864027 -350.862756724761 -0.000074115018 -350.862759464546 -0.000002739785 -350.862761536933 -0.000002072387 -350.862761715440 -0.000000178506 -350.862761724624 -0.000000009185 -350.862761732115 -0.000000007491 -350.862761735993 -0.000000003878 -350.862761739292 -0.000000003300 -350.862761742860 -0.000000003568 -350.862761745835 -0.000000002975 -350.862761748050 -0.000000002215 -350.862761749165 -0.000000001115 -350.862761749454 -0.000000000288 -350.862761749490 -0.000000000037 -350.862761749496 -0.000000000006 -350.862761749503 -0.000000000006 -350.862761750 26 0.0000 3.465407068881e+02 -1.641114430614e+03 5.281597280740e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221136529 LenY= 3221094063 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 -350.700701449126 -350.757207550013 -0.056506100887 -350.841697692544 -0.084490142531 -350.850449905654 -0.008752213110 -350.855182373712 -0.004732468058 -350.858340409470 -0.003158035758 -350.860838278937 -0.002497869467 -350.862215961806 -0.001377682869 -350.862760756581 -0.000544794775 -350.863088905140 -0.000328148559 -350.863164061047 -0.000075155907 -350.863166915389 -0.000002854342 -350.863169050784 -0.000002135395 -350.863169230013 -0.000000179229 -350.863169236301 -0.000000006288 -350.863169245553 -0.000000009252 -350.863169248720 -0.000000003167 -350.863169251489 -0.000000002769 -350.863169254624 -0.000000003135 -350.863169257221 -0.000000002597 -350.863169259056 -0.000000001835 -350.863169260040 -0.000000000984 -350.863169260298 -0.000000000258 -350.863169260343 -0.000000000044 -350.863169260344 -0.000000000002 -350.863169260350 -0.000000000005 -350.863169260 26 0.0000 3.465456664965e+02 -1.639870648412e+03 5.275323130173e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221136529 LenY= 3221094063 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 -350.701736989128 -350.757940054977 -0.056203065849 -350.842255051962 -0.084314996985 -350.850846721557 -0.008591669595 -350.855616262433 -0.004769540876 -350.858710811982 -0.003094549550 -350.861193758005 -0.002482946023 -350.862565560381 -0.001371802376 -350.863115142932 -0.000549582551 -350.863448507195 -0.000333364262 -350.863524225723 -0.000075718528 -350.863526834582 -0.000002608859 -350.863525883882 0.000000950700 -350.863526052718 -0.000000168836 -350.863526058310 -0.000000005593 -350.863526069853 -0.000000011543 -350.863526073465 -0.000000003612 -350.863526076668 -0.000000003203 -350.863526080077 -0.000000003409 -350.863526082979 -0.000000002902 -350.863526085154 -0.000000002175 -350.863526086316 -0.000000001161 -350.863526086589 -0.000000000273 -350.863526086632 -0.000000000043 -350.863526086639 -0.000000000007 -350.863526086641 -0.000000000002 -350.863526087 26 0.0000 3.465300620951e+02 -1.638325964544e+03 5.267684939720e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221136529 LenY= 3221094063 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 -350.717485002738 -350.757637941511 -0.040152938773 -350.807296678113 -0.049658736602 -350.812525977523 -0.005229299410 -350.813367350153 -0.000841372630 -350.813829618459 -0.000462268306 -350.813972557453 -0.000142938994 -350.814026820554 -0.000054263101 -350.814055458896 -0.000028638342 -350.814061608035 -0.000006149138 -350.814063032919 -0.000001424884 -350.814055671296 0.000007361623 -350.814055899820 -0.000000228525 -350.814055965343 -0.000000065522 -350.814055996883 -0.000000031540 -350.814056047620 -0.000000050737 -350.814056068483 -0.000000020863 -350.814056072189 -0.000000003706 -350.814056072498 -0.000000000309 -350.814056072567 -0.000000000069 -350.814056072586 -0.000000000019 -350.814056072597 -0.000000000010 -350.814056072599 -0.000000000003 -350.814056073 23 0.6765 3.465157198315e+02 -1.665575182756e+03 5.405204720421e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221136529 LenY= 3221094063 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. 0.6765 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -350.729103911582 -350.767832226295 -0.038728314713 -350.814819892147 -0.046987665852 -350.819957765368 -0.005137873221 -350.820557626748 -0.000599861380 -350.820842225762 -0.000284599014 -350.820904585865 -0.000062360103 -350.820927534134 -0.000022948269 -350.820940360133 -0.000012825999 -350.820943384802 -0.000003024669 -350.820929152042 0.000014232761 -350.820929331489 -0.000000179448 -350.820929355983 -0.000000024493 -350.820929368236 -0.000000012253 -350.820929376690 -0.000000008454 -350.820929379790 -0.000000003100 -350.820929380959 -0.000000001169 -350.820929381226 -0.000000000267 -350.820929381292 -0.000000000066 -350.820929381296 -0.000000000004 -350.820929381 20 0.8310 3.465103372283e+02 -1.665310306942e+03 5.403788400047e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221136529 LenY= 3221094063 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 -350.740761829342 -350.778549024696 -0.037787195354 -350.824164781598 -0.045615756902 -350.829409534993 -0.005244753395 -350.829998522118 -0.000588987125 -350.830283015007 -0.000284492889 -350.830352253569 -0.000069238562 -350.830381336889 -0.000029083320 -350.830398346495 -0.000017009606 -350.830401584495 -0.000003238000 -350.830383939992 0.000017644503 -350.830384126774 -0.000000186782 -350.830384155898 -0.000000029125 -350.830384168997 -0.000000013099 -350.830384178271 -0.000000009273 -350.830384180290 -0.000000002019 -350.830384180927 -0.000000000637 -350.830384181090 -0.000000000162 -350.830384181144 -0.000000000054 -350.830384181157 -0.000000000014 -350.830384181162 -0.000000000004 -350.830384181 21 0.9110 3.465004265804e+02 -1.665219433274e+03 5.403244853742e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221136529 LenY= 3221094063 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. 0.9110 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -350.752647874389 -350.789681355874 -0.037033481486 -350.834470682310 -0.044789326435 -350.839701942562 -0.005231260252 -350.840337587095 -0.000635644533 -350.840650523428 -0.000312936333 -350.840728406131 -0.000077882703 -350.840760000597 -0.000031594466 -350.840775759080 -0.000015758483 -350.840778769143 -0.000003010063 -350.840762692682 0.000016076461 -350.840762915837 -0.000000223155 -350.840762961070 -0.000000045233 -350.840762981414 -0.000000020345 -350.840762998969 -0.000000017555 -350.840763001508 -0.000000002538 -350.840763002259 -0.000000000751 -350.840763002534 -0.000000000276 -350.840763002628 -0.000000000093 -350.840763002645 -0.000000000017 -350.840763002648 -0.000000000003 -350.840763003 21 0.9531 3.464894206781e+02 -1.665309306031e+03 5.403610452655e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221136529 LenY= 3221094063 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. 0.9531 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -350.764799775964 -350.801031815837 -0.036232039872 -350.844784688547 -0.043752872711 -350.849795007022 -0.005010318475 -350.850433358399 -0.000638351376 -350.850751845694 -0.000318487295 -350.850825798863 -0.000073953169 -350.850855467579 -0.000029668715 -350.850868988618 -0.000013521039 -350.850872310364 -0.000003321746 -350.850857908732 0.000014401632 -350.850858107039 -0.000000198307 -350.850858136370 -0.000000029331 -350.850858149776 -0.000000013406 -350.850858159395 -0.000000009619 -350.850858161510 -0.000000002115 -350.850858162157 -0.000000000647 -350.850858162361 -0.000000000203 -350.850858162431 -0.000000000071 -350.850858162441 -0.000000000010 -350.850858162 20 0.9765 3.464836439038e+02 -1.665599517208e+03 5.404954323709e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221136529 LenY= 3221094063 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. 0.9765 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -350.777018888048 -350.812232140018 -0.035213251971 -350.854201434078 -0.041969294059 -350.858872316974 -0.004670882896 -350.859454257397 -0.000581940423 -350.859755090739 -0.000300833342 -350.859820373018 -0.000065282279 -350.859847899122 -0.000027526103 -350.859859997173 -0.000012098051 -350.859863420993 -0.000003423821 -350.859852246778 0.000011174216 -350.859852426047 -0.000000179269 -350.859852441466 -0.000000015419 -350.859852445558 -0.000000004093 -350.859852448258 -0.000000002700 -350.859852449073 -0.000000000815 -350.859852449448 -0.000000000376 -350.859852449588 -0.000000000140 -350.859852449617 -0.000000000029 -350.859852449624 -0.000000000007 -350.859852450 20 0.9900 3.464886097126e+02 -1.666105729591e+03 5.407323585925e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221136529 LenY= 3221094063 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. 0.9900 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -350.788736629791 -350.822659554718 -0.033922924927 -350.861985519677 -0.039325964959 -350.866350442517 -0.004364922840 -350.866850054563 -0.000499612046 -350.867119533647 -0.000269479084 -350.867176455486 -0.000056921839 -350.867202331866 -0.000025876379 -350.867213464968 -0.000011133103 -350.867216530283 -0.000003065315 -350.867213157266 0.000003373017 -350.867213343727 -0.000000186461 -350.867213357033 -0.000000013306 -350.867213361689 -0.000000004657 -350.867213363638 -0.000000001949 -350.867213364209 -0.000000000571 -350.867213364473 -0.000000000264 -350.867213364602 -0.000000000129 -350.867213364631 -0.000000000029 -350.867213364640 -0.000000000009 -350.867213365 20 0.9980 3.465086562978e+02 -1.666835952701e+03 5.410732666836e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221136529 LenY= 3221094063 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. 0.9980 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -350.798853921867 -350.831397300509 -0.032543378641 -350.867739415967 -0.036342115458 -350.871930008217 -0.004190592250 -350.872356581638 -0.000426573421 -350.872589936845 -0.000233355207 -350.872640458730 -0.000050521886 -350.872664807877 -0.000024349147 -350.872674899349 -0.000010091471 -350.872677366402 -0.000002467053 -350.872682492535 -0.000005126133 -350.872682687671 -0.000000195137 -350.872682700375 -0.000000012704 -350.872682703690 -0.000000003315 -350.872682704989 -0.000000001298 -350.872682705294 -0.000000000305 -350.872682705426 -0.000000000132 -350.872682705503 -0.000000000077 -350.872682705530 -0.000000000028 -350.872682705533 -0.000000000003 -350.872682706 20 1.0027 3.465455576498e+02 -1.667764324282e+03 5.415043094971e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221136529 LenY= 3221094063 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. 1.0027 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -350.806101127878 -350.837577612951 -0.031476485073 -350.871543782428 -0.033966169477 -350.875678691500 -0.004134909072 -350.876058690353 -0.000379998853 -350.876261712623 -0.000203022269 -350.876307749645 -0.000046037022 -350.876330461673 -0.000022712028 -350.876339427187 -0.000008965514 -350.876341356205 -0.000001929018 -350.876352605445 -0.000011249240 -350.876352801786 -0.000000196341 -350.876352813910 -0.000000012124 -350.876352816450 -0.000000002540 -350.876352817449 -0.000000001000 -350.876352817649 -0.000000000200 -350.876352817725 -0.000000000076 -350.876352817764 -0.000000000039 -350.876352817779 -0.000000000015 -350.876352817779 0.000000000000 -350.876352818 20 1.0050 3.465927003737e+02 -1.668726832044e+03 5.419477957479e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221136529 LenY= 3221094063 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. 1.0050 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -350.810744898378 -350.841516448997 -0.030771550619 -350.873937273824 -0.032420824827 -350.878021104089 -0.004083830265 -350.878367300549 -0.000346196460 -350.878549471931 -0.000182171382 -350.878592650275 -0.000043178345 -350.878614090099 -0.000021439824 -350.878622216506 -0.000008126407 -350.878623813688 -0.000001597183 -350.878642680650 -0.000018866962 -350.878642877628 -0.000000196978 -350.878642888503 -0.000000010875 -350.878642890791 -0.000000002288 -350.878642891621 -0.000000000830 -350.878642891780 -0.000000000159 -350.878642891833 -0.000000000053 -350.878642891860 -0.000000000027 -350.878642891870 -0.000000000010 -350.878642891872 -0.000000000002 -350.878642892 20 1.0061 3.466283835441e+02 -1.669296544104e+03 5.422035442804e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221136529 LenY= 3221094063 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. 1.0061 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -350.814525427134 -350.844546322071 -0.030020894937 -350.875519075221 -0.030972753151 -350.879503349740 -0.003984274519 -350.879817395382 -0.000314045642 -350.879983566625 -0.000166171243 -350.880025555085 -0.000041988460 -350.880046683399 -0.000021128314 -350.880054434687 -0.000007751287 -350.880055853424 -0.000001418738 -350.880082925366 -0.000027071942 -350.880083119558 -0.000000194192 -350.880083129440 -0.000000009882 -350.880083131540 -0.000000002100 -350.880083132224 -0.000000000685 -350.880083132355 -0.000000000131 -350.880083132394 -0.000000000039 -350.880083132414 -0.000000000020 -350.880083132425 -0.000000000010 -350.880083132423 0.000000000002 -350.880083132 20 1.0067 3.466383372115e+02 -1.669185993391e+03 5.421369986389e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221136529 LenY= 3221094063 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. 1.0067 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -350.816353516237 -350.846067271413 -0.029713755176 -350.876497585918 -0.030430314505 -350.880488192092 -0.003990606174 -350.880792147101 -0.000303955009 -350.880953888350 -0.000161741249 -350.880995805343 -0.000041916993 -350.881016957569 -0.000021152226 -350.881024655986 -0.000007698416 -350.881026037975 -0.000001381989 -350.881058883489 -0.000032845514 -350.881059069520 -0.000000186031 -350.881059079069 -0.000000009548 -350.881059081027 -0.000000001958 -350.881059081677 -0.000000000650 -350.881059081798 -0.000000000121 -350.881059081830 -0.000000000032 -350.881059081844 -0.000000000013 -350.881059081854 -0.000000000010 -350.881059081855 -0.000000000001 -350.881059082 20 1.0069 3.466164123469e+02 -1.668394962469e+03 5.417521364908e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221136529 LenY= 3221094063 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. 1.0069 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -350.817703083975 -350.847110848659 -0.029407764684 -350.877037300367 -0.029926451708 -350.880905753138 -0.003868452772 -350.881198297799 -0.000292544661 -350.881354732879 -0.000156435080 -350.881396509521 -0.000041776642 -350.881418043369 -0.000021533848 -350.881425858834 -0.000007815465 -350.881427199367 -0.000001340533 -350.881476998917 -0.000049799550 -350.881477199085 -0.000000200168 -350.881477209860 -0.000000010775 -350.881477211689 -0.000000001829 -350.881477212363 -0.000000000674 -350.881477212483 -0.000000000120 -350.881477212514 -0.000000000031 -350.881477212523 -0.000000000009 -350.881477212527 -0.000000000004 -350.881477212532 -0.000000000005 -350.881477213 20 1.0065 3.466276314041e+02 -1.668267198567e+03 5.416843238893e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221136529 LenY= 3221094063 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. 1.0065 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -350.816306173711 -350.846293388995 -0.029987215284 -350.877129890443 -0.030836501448 -350.881374220491 -0.004244330048 -350.881694764033 -0.000320543542 -350.881863440252 -0.000168676218 -350.881905694743 -0.000042254492 -350.881927025827 -0.000021331084 -350.881934977257 -0.000007951430 -350.881936463168 -0.000001485911 -350.881987333513 -0.000050870345 -350.881987522734 -0.000000189221 -350.881987532537 -0.000000009803 -350.881987534298 -0.000000001761 -350.881987534953 -0.000000000655 -350.881987535096 -0.000000000143 -350.881987535135 -0.000000000039 -350.881987535151 -0.000000000016 -350.881987535156 -0.000000000005 -350.881987535156 0.000000000000 -350.881987535 20 1.0065 3.465742875829e+02 -1.667311553157e+03 5.412393739906e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221136529 LenY= 3221094063 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. 1.0065 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -350.818065553424 -350.847650154043 -0.029584600619 -350.878008182609 -0.030358028566 -350.881886893008 -0.003878710398 -350.882182979963 -0.000296086955 -350.882342919957 -0.000159939994 -350.882385054458 -0.000042134501 -350.882406460643 -0.000021406186 -350.882414330146 -0.000007869503 -350.882415739443 -0.000001409296 -350.882469223598 -0.000053484156 -350.882469415630 -0.000000192032 -350.882469425675 -0.000000010045 -350.882469427354 -0.000000001679 -350.882469427968 -0.000000000614 -350.882469428091 -0.000000000123 -350.882469428125 -0.000000000034 -350.882469428138 -0.000000000012 -350.882469428140 -0.000000000002 -350.882469428144 -0.000000000004 -350.882469428 20 1.0063 3.465790482281e+02 -1.666747771348e+03 5.409584088231e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221136529 LenY= 3221094063 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. 1.0063 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -350.818335224022 -350.847865569831 -0.029530345809 -350.877917472391 -0.030051902560 -350.882056450110 -0.004138977719 -350.882365004686 -0.000308554576 -350.882527309497 -0.000162304811 -350.882569696516 -0.000042387019 -350.882591688418 -0.000021991902 -350.882599796569 -0.000008108152 -350.882601241662 -0.000001445093 -350.882641785327 -0.000040543664 -350.882641969963 -0.000000184637 -350.882641979197 -0.000000009233 -350.882641980821 -0.000000001625 -350.882641981394 -0.000000000572 -350.882641981521 -0.000000000127 -350.882641981554 -0.000000000033 -350.882641981569 -0.000000000015 -350.882641981571 -0.000000000002 -350.882641981572 -0.000000000001 -350.882641982 20 1.0060 3.465740411652e+02 -1.667105151341e+03 5.411402227056e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221136529 LenY= 3221094063 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. 1.0060 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -350.817552254570 -350.847445676413 -0.029893421842 -350.878354370780 -0.030908694367 -350.882291320889 -0.003936950110 -350.882595645150 -0.000304324260 -350.882758353382 -0.000162708232 -350.882799939239 -0.000041585858 -350.882820966220 -0.000021026981 -350.882828737838 -0.000007771618 -350.882830152039 -0.000001414200 -350.882866231773 -0.000036079735 -350.882866399395 -0.000000167622 -350.882866406483 -0.000000007088 -350.882866407988 -0.000000001504 -350.882866408439 -0.000000000451 -350.882866408549 -0.000000000110 -350.882866408585 -0.000000000036 -350.882866408598 -0.000000000013 -350.882866408600 -0.000000000003 -350.882866408603 -0.000000000002 -350.882866409 20 1.0052 3.465727318282e+02 -1.666559588864e+03 5.408739829468e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221136529 LenY= 3221094063 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. 1.0052 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -350.820850233662 -350.849646107044 -0.028795873382 -350.878604171682 -0.028958064638 -350.882470284109 -0.003866112427 -350.882745234512 -0.000274950403 -350.882894368561 -0.000149134049 -350.882936263059 -0.000041894499 -350.882958225514 -0.000021962455 -350.882966031485 -0.000007805972 -350.882967324823 -0.000001293338 -350.882997655030 -0.000030330207 -350.882997837668 -0.000000182638 -350.882997846013 -0.000000008345 -350.882997847509 -0.000000001496 -350.882997847985 -0.000000000476 -350.882997848091 -0.000000000106 -350.882997848114 -0.000000000024 -350.882997848121 -0.000000000006 -350.882997848118 0.000000000003 -350.882997848126 -0.000000000008 -350.882997848 20 1.0056 3.465650385938e+02 -1.666553582492e+03 5.408735262804e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221136529 LenY= 3221094063 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. 1.0056 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -350.818312149711 -350.848059537692 -0.029747387981 -350.878692754183 -0.030633216491 -350.882645432127 -0.003952677944 -350.882946104835 -0.000300672708 -350.883106699688 -0.000160594853 -350.883148418401 -0.000041718713 -350.883169782983 -0.000021364581 -350.883177583056 -0.000007800073 -350.883178981397 -0.000001398341 -350.883204062113 -0.000025080716 -350.883204220502 -0.000000158389 -350.883204226483 -0.000000005981 -350.883204228009 -0.000000001526 -350.883204228358 -0.000000000349 -350.883204228456 -0.000000000098 -350.883204228477 -0.000000000021 -350.883204228488 -0.000000000011 -350.883204228496 -0.000000000008 -350.883204228491 0.000000000005 -350.883204228 20 1.0044 3.465608876371e+02 -1.666566232972e+03 5.408877656400e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221136529 LenY= 3221094063 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. 1.0044 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -350.820756794412 -350.849748153179 -0.028991358767 -350.878996777426 -0.029248624247 -350.882872054195 -0.003875276769 -350.883148600491 -0.000276546297 -350.883297425076 -0.000148824585 -350.883338708376 -0.000041283300 -350.883360271048 -0.000021562672 -350.883367841050 -0.000007570002 -350.883369088030 -0.000001246981 -350.883391545545 -0.000022457515 -350.883391705983 -0.000000160438 -350.883391712709 -0.000000006725 -350.883391714224 -0.000000001516 -350.883391714613 -0.000000000388 -350.883391714713 -0.000000000100 -350.883391714730 -0.000000000018 -350.883391714739 -0.000000000009 -350.883391715 18 1.0042 3.465742498801e+02 -1.667369579045e+03 5.412803168715e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221136529 LenY= 3221094063 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. 1.0042 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -350.819077748080 -350.848670440454 -0.029592692375 -350.878982046187 -0.030311605733 -350.882916085538 -0.003934039351 -350.883207822730 -0.000291737192 -350.883363770278 -0.000155947548 -350.883404784671 -0.000041014393 -350.883426026716 -0.000021242044 -350.883433741888 -0.000007715172 -350.883435068635 -0.000001326747 -350.883462626919 -0.000027558283 -350.883462777866 -0.000000150948 -350.883462784238 -0.000000006372 -350.883462786024 -0.000000001786 -350.883462786420 -0.000000000396 -350.883462786528 -0.000000000108 -350.883462786556 -0.000000000028 -350.883462786563 -0.000000000008 -350.883462786566 -0.000000000003 -350.883462786563 0.000000000003 -350.883462787 20 1.0034 3.465725958368e+02 -1.667351016492e+03 5.412744051590e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221136529 LenY= 3221094063 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. 1.0034 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -350.821081386424 -350.850043023129 -0.028961636705 -350.879288856449 -0.029245833320 -350.883094244998 -0.003805388549 -350.883363818476 -0.000269573478 -350.883510372595 -0.000146554119 -350.883551620797 -0.000041248202 -350.883573236299 -0.000021615502 -350.883580719191 -0.000007482892 -350.883581936448 -0.000001217258 -350.883601676734 -0.000019740286 -350.883601829499 -0.000000152765 -350.883601836365 -0.000000006867 -350.883601838301 -0.000000001936 -350.883601838751 -0.000000000450 -350.883601838869 -0.000000000118 -350.883601838891 -0.000000000022 -350.883601838900 -0.000000000009 -350.883601838899 0.000000000001 -350.883601838903 -0.000000000005 -350.883601839 20 1.0035 3.465676687344e+02 -1.667557425705e+03 5.413801267092e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221136529 LenY= 3221094063 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. 1.0035 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -350.819705418144 -350.849175747270 -0.029470329127 -350.879193120432 -0.030017373162 -350.883129202038 -0.003936081606 -350.883415163172 -0.000285961134 -350.883568107378 -0.000152944205 -350.883609109741 -0.000041002364 -350.883630521242 -0.000021411501 -350.883638178854 -0.000007657612 -350.883639469140 -0.000001290286 -350.883661548865 -0.000022079725 -350.883661703828 -0.000000154963 -350.883661711125 -0.000000007298 -350.883661713341 -0.000000002216 -350.883661713882 -0.000000000541 -350.883661714018 -0.000000000136 -350.883661714048 -0.000000000030 -350.883661714058 -0.000000000010 -350.883661714061 -0.000000000003 -350.883661714066 -0.000000000004 -350.883661714 20 1.0024 3.465754056901e+02 -1.668346612132e+03 5.417712248366e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221136529 LenY= 3221094063 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. 1.0024 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -350.821386844611 -350.850282195085 -0.028895350474 -350.879384871760 -0.029102676676 -350.883156112052 -0.003771240291 -350.883419381699 -0.000263269647 -350.883562578623 -0.000143196924 -350.883603422199 -0.000040843576 -350.883624967111 -0.000021544912 -350.883632297716 -0.000007330605 -350.883633449444 -0.000001151728 -350.883648051165 -0.000014601721 -350.883648212706 -0.000000161541 -350.883648220781 -0.000000008076 -350.883648223475 -0.000000002694 -350.883648224075 -0.000000000600 -350.883648224221 -0.000000000147 -350.883648224251 -0.000000000030 -350.883648224258 -0.000000000007 -350.883648224265 -0.000000000007 -350.883648224266 -0.000000000001 -350.883648224 20 1.0026 3.465806255742e+02 -1.668415381771e+03 5.418026299395e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221136529 LenY= 3221094063 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. 1.0026 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -350.819392731125 -350.848912373962 -0.029519642837 -350.879105429093 -0.030193055132 -350.882959132445 -0.003853703352 -350.883240313909 -0.000281181464 -350.883392207900 -0.000151893991 -350.883432990973 -0.000040783073 -350.883454276280 -0.000021285307 -350.883461930074 -0.000007653795 -350.883463215100 -0.000001285026 -350.883477084780 -0.000013869680 -350.883477256265 -0.000000171485 -350.883477265096 -0.000000008831 -350.883477268161 -0.000000003065 -350.883477268824 -0.000000000663 -350.883477268981 -0.000000000156 -350.883477269025 -0.000000000044 -350.883477269037 -0.000000000012 -350.883477269041 -0.000000000004 -350.883477269048 -0.000000000007 -350.883477269 20 1.0017 3.465670603344e+02 -1.668343464756e+03 5.417759849243e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221136529 LenY= 3221094063 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0017 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) 0.000 0.000 0.000 0.000 0.000 0.000 103.894 -8.568 106.346 -0.766 1.417 88.495 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C C C H H C C H H H H H H C C C H H H H H H 13 13 13 13 1 1 13 13 1 1 1 1 1 1 13 13 13 1 1 1 1 1 1 -0.02128 0.05906 0.46563 -0.00405 -0.00094 -0.00204 0.01571 0.04478 0.00024 0.00103 0.00748 0.00180 -0.00082 0.00226 -0.06458 0.04695 -0.19813 -0.00136 -0.00145 -0.00369 -0.00952 0.01379 0.01357 -11.96207 33.19848 261.73064 -2.27465 -2.10153 -4.55436 8.83189 25.17013 0.53285 2.29870 16.72402 4.02551 -1.84086 5.05853 -36.30069 26.38810 -111.36566 -3.04555 -3.24791 -8.23806 -21.27491 30.82700 30.32301 -4.26836 11.84604 93.39200 -0.81165 -0.74988 -1.62511 3.15144 8.98133 0.19014 0.82023 5.96755 1.43640 -0.65687 1.80501 -12.95299 9.41593 -39.73804 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