Gaussian 16 30-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 22 22 (5D, 7F) def2SVP 96.0856 0 1 AuxInfo=1/0/N:1;2;3;4;7;8;15;19;5;6;9;10;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.2284,-.1538,-.0253;.3295,1.2393,.0743;.494,-1.2055,-.0999;1.8276,1.2054,-.2804;-.208,1.937,-.5914;.1796,1.6215,1.1011;1.9722,-1.3416,-.1071;2.5586,.016,.3527;1.9308,1.1446,-1.3776;2.3054,2.1486,.0287;2.3256,-2.1528,.5496;2.323,-1.5919,-1.1234;2.4739,.0834,1.4509;3.6334,.0583,.114;-2.0911,-.1688,.0057;-2.1313,.3586,-.9481;-2.182,-1.251,.0223;-2.1042,.3815,.9474;-4.0936,-.0372,.0328;-4.4297,-.5583,-.8703;-4.4042,-.5363,.9572;-4.3249,1.0337,.0231; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9671012.1.houk_pod_xgold.q/Gau-25050.inp" -scrdir="/work/9671012.1.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 A-TS-cyclohexyne-fo-1_80_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 12 12 12 12 1 1 12 12 1 1 1 1 1 1 12 1 1 1 12 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 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 0 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 (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 22 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. -10.29207 -10.28288 -10.27756 -0.92615 -0.83922 -0.82564 -0.79089 -0.72039 -0.70406 -0.66916 -0.56915 -0.54888 -0.52779 -0.52053 -0.51347 -0.50909 -0.48132 -0.46856 -0.45565 -0.45423 -0.43591 -0.42307 -0.40691 -0.38250 -0.31446 -0.27587 0.01902 0.12134 0.13282 0.14766 0.16918 0.17559 0.19710 0.20506 0.21376 0.21937 0.22166 0.22750 0.22932 0.24463 0.24767 0.25447 0.26833 0.28631 0.31711 0.33412 0.34092 0.40041 0.46461 0.49331 0.50689 0.51945 0.52402 0.52981 0.53888 0.55891 0.58415 0.59094 0.61436 0.64402 0.66673 0.68273 0.68952 0.69751 0.71438 0.72237 0.72484 0.73016 0.74171 0.75430 0.75817 0.76383 0.76971 0.77260 0.78005 0.78479 0.78626 0.78835 0.79886 0.80240 0.80828 0.81529 0.82618 0.85219 0.87304 0.90314 0.92192 0.92528 1.03369 1.06491 1.11599 1.13451 1.16295 1.20091 1.26025 1.29201 1.31302 1.32614 1.33699 1.37135 1.42378 1.44462 1.54075 1.55650 1.56353 1.58005 1.59590 1.62052 1.65937 1.69093 1.74075 1.74482 1.78838 1.80441 1.81805 1.82327 1.84213 1.85276 1.87075 1.87596 1.87905 1.90682 1.91857 1.92063 1.93163 1.96043 1.96967 1.97577 1.97907 1.98744 2.03945 2.04694 2.05680 2.09318 2.10680 2.11458 2.13400 2.19271 2.21241 2.26233 2.27152 2.27891 2.29575 2.30441 2.34477 2.34763 2.36645 2.39496 2.42431 2.45645 2.51144 2.52648 2.53974 2.54671 2.55369 2.61042 2.64849 2.68790 2.70915 2.73184 2.78476 2.84680 2.86869 2.87439 2.97800 2.98227 2.99910 3.01190 3.01532 3.02559 3.03765 3.07983 3.08774 3.10070 3.11889 3.15765 3.24649 -10.31384 -10.30361 -10.30331 -10.30083 -10.29475 -10.29435 -10.28947 -10.26697 -0.92328 -0.84181 -0.82080 -0.79762 -0.73178 -0.70121 -0.66709 -0.56722 -0.54551 -0.53175 -0.52380 -0.51047 -0.50748 -0.48246 -0.47248 -0.45798 -0.45698 -0.44147 -0.41618 -0.40643 -0.39390 -0.31134 -0.24777 0.01594 0.12362 0.13283 0.14889 0.16936 0.17543 0.19534 0.20607 0.21222 0.21664 0.21874 0.22244 0.22903 0.24353 0.24560 0.25142 0.26697 0.28620 0.31835 0.33711 0.34214 0.40185 0.46529 0.49283 0.50721 0.51851 0.52321 0.53152 0.54229 0.55612 0.55814 0.60943 0.61719 0.64703 0.67210 0.68181 0.68781 0.70151 0.71813 0.71980 0.72496 0.73291 0.74284 0.75437 0.75660 0.76085 0.76945 0.77140 0.77743 0.78066 0.78377 0.78997 0.79889 0.80195 0.80678 0.81530 0.82732 0.85107 0.87599 0.90421 0.90847 0.92538 1.03621 1.06371 1.11450 1.13563 1.16397 1.20589 1.25621 1.28888 1.30569 1.31840 1.33399 1.37328 1.42447 1.44714 1.54073 1.55270 1.56263 1.57984 1.59657 1.62141 1.65985 1.69185 1.74571 1.75112 1.79203 1.80347 1.81584 1.82075 1.84214 1.85141 1.87029 1.87496 1.87818 1.90732 1.91918 1.91974 1.93275 1.96211 1.96955 1.97912 1.98184 1.98830 2.04182 2.04564 2.05616 2.08018 2.08753 2.11701 2.14398 2.19954 2.21291 2.26720 2.27389 2.28238 2.29761 2.30614 2.34247 2.34714 2.35978 2.39670 2.42504 2.45760 2.51244 2.52490 2.53058 2.53309 2.55184 2.61309 2.64871 2.68973 2.71552 2.73271 2.78873 2.84508 2.85779 2.87549 2.97517 2.97645 2.99229 3.01164 3.01511 3.02094 3.03585 3.08152 3.08941 3.10580 3.11978 3.15998 3.25241 0.1660 1.0524 0.1002 1.0701 -49.7940 -52.1645 -51.5649 -0.6062 -0.0970 -0.0146 1.3805 -0.9900 -0.3905 -0.6062 -0.0970 -0.0146 13.5662 4.3110 0.3656 -0.0549 -3.0125 -0.9955 -1.2128 1.5758 0.8264 0.3964 -1726.4648 -358.7745 -105.8255 1.4270 -1.8658 -2.0954 -1.5946 -1.0844 0.5106 -323.6225 -285.4743 -76.7251 0.4610 2.1207 -0.6129 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;7;8;15;19;5;6;9;10;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.2703,-.1285,-.022;.3729,1.2497,.0734;.5161,-1.1872,-.1077;1.8582,1.226,-.2875;-.1702,1.9498,-.5843;.2305,1.6309,1.1019;1.9912,-1.2961,-.1061;2.5809,.0487,.3683;1.9638,1.1453,-1.3834;2.333,2.1758,.004;2.3301,-2.1142,.5508;2.356,-1.5408,-1.1194;2.4725,.1199,1.4639;3.6602,.0811,.1512;-1.7687,-.1771,.0062;-2.1926,.3582,-.8588;-2.1361,-1.2082,-.0068;-2.1567,.322,.9093;-4.8017,.0166,.0449;-4.8148,-.5422,-.8958;-4.7864,-.5281,.9944;-4.7864,1.1021,.0368; 0.000000 1.523882 0.000000 1.321580 2.447799 0.000000 2.536881 1.528725 2.767165 0.000000 2.155340 1.103494 3.246356 2.174050 0.000000 2.146936 1.106065 3.079946 2.178013 1.762297 0.000000 2.546579 3.022021 1.479180 2.532177 3.928964 3.623082 0.000000 2.883263 2.530792 2.453047 1.529255 3.477164 2.926756 1.543129 0.000000 2.909842 2.159646 3.027189 1.103874 2.416555 3.068642 2.755533 2.156823 0.000000 3.476737 2.168989 3.824067 1.101164 2.581352 2.433641 3.490485 2.172330 1.767241 0.000000 3.321609 3.921001 2.140915 3.475963 4.904682 4.328663 1.102472 2.184960 3.807803 4.324702 0.000000 3.177526 3.625288 2.129336 2.931772 4.341979 4.417193 1.104414 2.188665 2.727446 3.882801 1.766004 0.000000 3.129312 2.760130 2.829489 2.160636 3.811526 2.727717 2.168346 1.103262 3.068752 2.525361 2.417711 3.073283 0.000000 3.939866 3.489669 3.400141 2.179514 4.324903 3.881736 2.179088 1.101344 2.522903 2.484100 2.597724 2.438427 1.770668 0.000000 1.499465 2.574230 2.500722 3.899934 2.725317 2.909686 3.924568 4.370523 4.196572 4.728647 4.566102 4.487803 4.494570 5.436957 0.000000 2.152263 2.871456 3.207686 4.181883 2.588092 3.366808 4.561552 4.938400 4.262631 4.952653 5.343607 4.936004 5.216765 5.945698 1.101983 0.000000 2.155746 3.513227 2.654204 4.686024 3.764448 3.858821 4.129495 4.896004 4.923750 5.605765 4.591168 4.639834 5.016597 5.940059 1.094696 1.784031 0.000000 2.151435 2.820990 3.233513 4.285889 2.970938 2.729265 4.566693 4.776213 4.786697 4.940962 5.118084 5.286818 4.666654 5.870976 1.102395 1.768854 1.783602 0.000000 4.534221 5.319563 5.454477 6.776991 5.058023 5.389489 6.920283 7.389784 7.006136 7.454378 7.460492 7.417180 7.412052 8.462791 3.039416 2.782260 2.933970 2.799424 0.000000 4.646167 5.573332 5.427257 6.930021 5.280032 5.845351 6.893032 7.526177 7.002460 7.699858 7.457401 7.243468 7.688366 8.562086 3.197703 2.772744 2.899834 3.327284 1.094214 0.000000 4.646269 5.534166 5.455751 6.990778 5.471865 5.462798 6.909217 7.416329 7.349785 7.679688 7.304578 7.517192 7.302861 8.510375 3.194719 3.308782 2.913570 2.765027 1.094830 1.890512 0.000000 4.681156 5.161550 5.777404 6.653695 4.734298 5.155948 7.190889 7.449663 6.898141 7.199995 7.826472 7.703045 7.462794 8.508841 3.277778 2.843180 3.516185 2.878433 1.085646 1.890611 1.890680 0.000000 4.5485769 0.8068183 0.7115472 Grimme-D2 -0.0127062329 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= 190 190 190 190 190 MxSgAt= 22 MxSgA2= 22. 0 forward 96.0856 0 1 AuxInfo=1/0/N:1;2;3;4;7;8;15;19;5;6;9;10;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.2284,-.1538,-.0253;.3295,1.2393,.0743;.494,-1.2055,-.0999;1.8276,1.2054,-.2804;-.208,1.937,-.5914;.1796,1.6215,1.1011;1.9722,-1.3416,-.1071;2.5586,.016,.3527;1.9308,1.1446,-1.3776;2.3054,2.1486,.0287;2.3256,-2.1528,.5496;2.323,-1.5919,-1.1234;2.4739,.0834,1.4509;3.6334,.0583,.114;-2.0911,-.1688,.0057;-2.1313,.3586,-.9481;-2.182,-1.251,.0223;-2.1042,.3815,.9474;-4.0936,-.0372,.0328;-4.4297,-.5583,-.8703;-4.4042,-.5363,.9572;-4.3249,1.0337,.0231; 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;7;8;15;19;5;6;9;10;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.2284,-.1538,-.0253;.3295,1.2393,.0743;.494,-1.2055,-.0999;1.8276,1.2054,-.2804;-.208,1.937,-.5914;.1796,1.6215,1.1011;1.9722,-1.3416,-.1071;2.5586,.016,.3527;1.9308,1.1447,-1.3776;2.3054,2.1486,.0287;2.3256,-2.1528,.5496;2.323,-1.5919,-1.1233;2.4739,.0834,1.4509;3.6334,.0583,.114;-2.0911,-.1688,.0057;-2.1313,.3586,-.9481;-2.182,-1.251,.0223;-2.1042,.3815,.9474;-4.0936,-.0372,.0328;-4.4297,-.5583,-.8703;-4.4042,-.5363,.9572;-4.3249,1.0337,.0231; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0126822144 1 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;7;8;15;19;5;6;9;10;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.255,-.1309,-.0233;.2863,1.2643,.077;.4517,-1.1799,-.0972;1.7861,1.2292,-.2778;-.2501,1.9625,-.5889;.1372,1.6461,1.1039;1.9307,-1.3183,-.1044;2.517,.04,.3551;1.889,1.1689,-1.3751;2.2626,2.1729,.0319;2.2857,-2.1294,.5515;2.2807,-1.5682,-1.1209;2.4325,.1077,1.4534;3.5918,.0826,.1162;-2.1634,-.1435,.0087;-2.1497,.3812,-.9481;-2.2054,-1.2286,.0249;-2.123,.4042,.952;-4.1219,-.0138,.0351;-4.4724,-.5325,-.8652;-4.447,-.5106,.9571;-4.3679,1.055,.0257; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0126547046 2 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;7;8;15;19;5;6;9;10;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.2395,-.1325,-.024;.2843,1.2653,.0771;.4505,-1.1782,-.0971;1.7861,1.2288,-.2778;-.2504,1.9643,-.5889;.1363,1.6466,1.1041;1.9307,-1.3191,-.1042;2.5169,.0399,.355;1.8887,1.169,-1.375;2.2609,2.1732,.0327;2.2873,-2.1302,.5506;2.2797,-1.5687,-1.1209;2.4327,.1079,1.4533;3.5918,.0828,.1158;-2.1938,-.1424,.0092;-2.1261,.3783,-.9484;-2.1863,-1.228,.0249;-2.0998,.4013,.9519;-4.1089,-.0145,.035;-4.4732,-.5309,-.8625;-4.4478,-.509,.9545;-4.369,1.0521,.0257; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0126241614 3 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;7;8;15;19;5;6;9;10;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.2231,-.1344,-.0247;.2819,1.2665,.0773;.449,-1.1763,-.0969;1.786,1.2283,-.2779;-.2507,1.9664,-.5889;.1354,1.6473,1.1044;1.9306,-1.32,-.104;2.5168,.0399,.3549;1.8884,1.169,-1.375;2.2589,2.1734,.0336;2.289,-2.1311,.5496;2.2784,-1.5693,-1.121;2.4329,.1081,1.4533;3.5918,.083,.1154;-2.2238,-.1412,.0097;-2.1032,.3736,-.946;-2.168,-1.2248,.0249;-2.0775,.3968,.9492;-4.0963,-.0152,.0348;-4.473,-.5293,-.8599;-4.4478,-.5074,.9517;-4.3693,1.049,.0257; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0125929370 4 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;7;8;15;19;5;6;9;10;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.206,-.136,-.0255;.2791,1.2678,.0775;.4474,-1.1745,-.0967;1.786,1.2277,-.2779;-.251,1.9687,-.5888;.1341,1.648,1.1047;1.9305,-1.321,-.1037;2.5167,.0397,.3548;1.8881,1.1692,-1.375;2.2564,2.1737,.0347;2.2908,-2.1322,.5485;2.2769,-1.5699,-1.1212;2.4332,.1083,1.4532;3.5917,.0832,.1148;-2.2538,-.1399,.0102;-2.0828,.368,-.942;-2.152,-1.2201,.0248;-2.0575,.3913,.945;-4.0836,-.0158,.0346;-4.4718,-.5277,-.8572;-4.4466,-.5059,.949;-4.3687,1.0459,.0258; 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def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0124500498 9 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;7;8;15;19;5;6;9;10;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.1339,-.1229,-.029;.2719,1.2788,.079;.4568,-1.1876,-.096;1.7857,1.2283,-.2772;-.2592,1.9706,-.5933;.1246,1.6543,1.1062;1.936,-1.3297,-.1031;2.5158,.0376,.3537;1.8847,1.1716,-1.3744;2.2557,2.1732,.0383;2.3027,-2.1398,.5458;2.2771,-1.5747,-1.123;2.4352,.1072,1.4522;3.5897,.084,.1109;-2.4118,-.1343,.013;-2.0509,.3385,-.9088;-2.1371,-1.1911,.0249;-2.0274,.3632,.9125;-4.0149,-.0195,.0337;-4.4513,-.5204,-.8446;-4.4268,-.4988,.9356;-4.3467,1.0307,.0255; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0124345966 10 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;7;8;15;19;5;6;9;10;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.1176,-.12,-.03;.2713,1.2828,.0794;.4596,-1.1913,-.0956;1.7861,1.2293,-.2768;-.2612,1.9706,-.5954;.122,1.6574,1.1065;1.939,-1.3327,-.1031;2.5158,.0367,.3532;1.8838,1.1729,-1.3741;2.2579,2.173,.0391;2.3075,-2.1421,.5455;2.2793,-1.5768,-1.1234;2.4357,.1063,1.4518;3.5895,.0848,.11;-2.443,-.1338,.0135;-2.0614,.3339,-.9029;-2.1501,-1.1863,.0252;-2.038,.3589,.907;-4.0045,-.02,.0336;-4.4464,-.5192,-.8429;-4.4222,-.4976,.9338;-4.3402,1.0289,.0254; 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def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0121705601 19 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;7;8;15;19;5;6;9;10;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.0073,-.1102,-.0408;.3018,1.3089,.0714;.526,-1.207,-.0852;1.8295,1.2459,-.2641;-.2289,1.9646,-.6352;.1199,1.6911,1.0892;2.0101,-1.3581,-.1073;2.5578,.0297,.3448;1.9354,1.2197,-1.3613;2.3135,2.1725,.0835;2.3944,-2.1565,.5463;2.3441,-1.6055,-1.1288;2.4783,.0873,1.444;3.6317,.1002,.1055;-2.6318,-.1524,.0189;-2.1997,.2975,-.8919;-2.3251,-1.2046,.0327;-2.1896,.3309,.8953;-4.1366,-.0075,.0369;-4.5994,-.4934,-.8364;-4.5789,-.4667,.9356;-4.4467,1.049,.0243; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0121447610 20 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;7;8;15;19;5;6;9;10;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.0038,-.1116,-.0428;.3075,1.3077,.0696;.5357,-1.2053,-.0841;1.8367,1.2466,-.2622;-.2221,1.9628,-.6381;.1231,1.6905,1.0867;2.0193,-1.3584,-.1076;2.5664,.0299,.3446;1.9442,1.2231,-1.3593;2.3187,2.173,.088;2.4021,-2.1566,.5464;2.3518,-1.6053,-1.1296;2.4875,.0864,1.4438;3.6398,.1012,.1039;-2.6509,-.1545,.0192;-2.2289,.2982,-.8862;-2.3554,-1.207,.0353;-2.1919,.3319,.8992;-4.1577,-.0057,.0369;-4.6134,-.4925,-.8372;-4.5899,-.4646,.9372;-4.4603,1.0524,.0242; 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def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0128261834 16 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;7;8;15;19;5;6;9;10;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.3044,-.125,-.0179;.3271,1.254,.0774;.4691,-1.1911,-.1023;1.8086,1.2295,-.2854;-.2213,1.95,-.5803;.1826,1.634,1.1061;1.941,-1.3026,-.1069;2.5289,.0456,.3624;1.9117,1.1555,-1.382;2.2896,2.1746,.0114;2.2851,-2.1165,.5523;2.3023,-1.5503,-1.1207;2.426,.1152,1.4587;3.6073,.0778,.1409;-1.7936,-.1659,.0036;-2.1995,.3557,-.8771;-2.1736,-1.1944,.0092;-2.1671,.357,.8933;-4.5268,.0057,.041;-4.5687,-.5491,-.8951;-4.5431,-.528,.9898;-4.4885,1.0937,.0281; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0127980722 17 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;7;8;15;19;5;6;9;10;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.2995,-.1252,-.0182;.332,1.2539,.0773;.4741,-1.1908,-.1032;1.814,1.2291,-.2864;-.2164,1.9506,-.5797;.1883,1.6337,1.1061;1.9465,-1.3019,-.1071;2.5339,.0459,.3633;1.9165,1.1538,-1.3828;2.2945,2.1748,.0094;2.2905,-2.1166,.5513;2.3078,-1.5491,-1.121;2.4285,.1159,1.4593;3.6125,.0783,.1437;-1.7891,-.1677,.0042;-2.1921,.3545,-.8744;-2.1663,-1.1967,.0096;-2.1761,.3538,.8979;-4.5602,.007,.0411;-4.5912,-.5478,-.8949;-4.5627,-.5273,.9908;-4.5124,1.0955,.0291; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0127619736 18 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;7;8;15;19;5;6;9;10;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.2955,-.1254,-.0183;.3376,1.2537,.0771;.4797,-1.1903,-.1037;1.8197,1.2287,-.2868;-.2104,1.9508,-.5798;.195,1.6337,1.106;1.9525,-1.3012,-.1071;2.5394,.0463,.3644;1.9224,1.1519,-1.3832;2.3,2.1749,.0076;2.2959,-2.1164,.5509;2.3147,-1.5474,-1.121;2.4323,.1165,1.4602;3.6185,.0789,.1467;-1.7872,-.1697,.0041;-2.2039,.3544,-.8755;-2.1672,-1.2,.0054;-2.1593,.3476,.8954;-4.5922,.0086,.0424;-4.6104,-.5471,-.896;-4.5905,-.5262,.9891;-4.542,1.0958,.0284; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0127183628 19 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;7;8;15;19;5;6;9;10;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.2924,-.126,-.0189;.343,1.2531,.0767;.4852,-1.1896,-.1046;1.8255,1.2282,-.2874;-.2039,1.9513,-.5798;.2017,1.633,1.1058;1.9584,-1.3003,-.1071;2.5453,.0468,.3652;1.9289,1.1499,-1.3836;2.3055,2.1748,.0059;2.3012,-2.1159,.5508;2.3216,-1.5458,-1.1208;2.4373,.1171,1.4609;3.6248,.0794,.1488;-1.7852,-.1712,.0043;-2.1909,.3533,-.8701;-2.163,-1.2008,.0056;-2.1748,.3453,.901;-4.6232,.0095,.0418;-4.6442,-.5442,-.8918;-4.6099,-.5258,.9927;-4.5708,1.0977,.032; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0126737368 20 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;7;8;15;19;5;6;9;10;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.2886,-.1263,-.0193;.348,1.2526,.0762;.4903,-1.1892,-.1054;1.8311,1.2276,-.2877;-.1986,1.9513,-.5801;.2067,1.6324,1.1053;1.964,-1.2994,-.1072;2.5513,.0472,.3659;1.9344,1.1484,-1.3839;2.3101,2.175,.0048;2.3065,-2.1157,.55;2.3273,-1.5445,-1.1209;2.4425,.1178,1.4616;3.6307,.0798,.1497;-1.7823,-.1724,.0057;-2.1986,.3552,-.8694;-2.1582,-1.2025,.0036;-2.1653,.3404,.9012;-4.6544,.0108,.0433;-4.659,-.5451,-.8987;-4.6474,-.5244,.9876;-4.6024,1.0988,.0286; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0126192539 21 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;7;8;15;19;5;6;9;10;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.2847,-.1265,-.0196;.3532,1.2521,.0758;.4955,-1.1887,-.1056;1.8367,1.2272,-.2877;-.1926,1.951,-.581;.212,1.6325,1.1047;1.9697,-1.2985,-.1067;2.5574,.0476,.3669;1.9405,1.1471,-1.3837;2.315,2.1753,.0041;2.3115,-2.1154,.5501;2.3334,-1.5431,-1.1204;2.4485,.1185,1.4625;3.6369,.0803,.1508;-1.7802,-.1743,.0039;-2.1985,.3537,-.869;-2.1615,-1.2051,-.0007;-2.1619,.3349,.9012;-4.6839,.0121,.0424;-4.707,-.5403,-.8877;-4.661,-.5256,.9967;-4.6378,1.1,.0367; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0125585160 22 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;7;8;15;19;5;6;9;10;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.2819,-.1272,-.0208;.3583,1.2514,.075;.5008,-1.188,-.1066;1.8423,1.2268,-.2878;-.186,1.9511,-.5821;.2173,1.632,1.1039;1.9752,-1.2977,-.1067;2.5635,.048,.3673;1.9473,1.1463,-1.3837;2.3199,2.1752,.0038;2.3163,-2.1148,.5503;2.34,-1.5421,-1.1201;2.455,.119,1.463;3.6431,.0806,.1513;-1.7785,-.1752,.0056;-2.1924,.355,-.8642;-2.1525,-1.2055,-.0017;-2.169,.3322,.9061;-4.7122,.0128,.0449;-4.7242,-.5417,-.8987;-4.7089,-.5216,.9868;-4.6727,1.1017,.0315; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0125062163 23 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;7;8;15;19;5;6;9;10;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.2779,-.1273,-.0207;.363,1.2509,.0746;.5053,-1.1878,-.1067;1.8475,1.2265,-.2878;-.1814,1.9507,-.5825;.2215,1.6317,1.1033;1.9803,-1.297,-.1064;2.5693,.0482,.3676;1.9522,1.1457,-1.3837;2.324,2.1755,.0035;2.3208,-2.1147,.5501;2.3445,-1.5417,-1.1199;2.4609,.1194,1.4633;3.6486,.0806,.1506;-1.7743,-.1761,.0056;-2.1972,.3575,-.8633;-2.1483,-1.2075,-.0043;-2.1584,.3269,.9059;-4.7422,.014,.0437;-4.7602,-.5396,-.8939;-4.7269,-.5266,.9946;-4.7091,1.1031,.0351; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0124401803 24 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;7;8;15;19;5;6;9;10;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.2734,-.1274,-.0216;.368,1.2508,.074;.5109,-1.1873,-.1072;1.8529,1.2266,-.2877;-.1761,1.9505,-.5834;.2257,1.6317,1.1026;1.986,-1.2963,-.1062;2.5752,.0488,.368;1.9575,1.1458,-1.3836;2.3285,2.1761,.0036;2.3255,-2.1143,.5504;2.3501,-1.541,-1.1198;2.4664,.12,1.4636;3.6544,.0813,.151;-1.7715,-.1797,.006;-2.1927,.3528,-.8604;-2.1513,-1.2116,-.0063;-2.1594,.3201,.909;-4.7715,.0153,.0447;-4.7957,-.5338,-.8945;-4.7698,-.518,.9906;-4.7385,1.1071,.0354; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 -0.0123879497 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= 189 189 189 189 189 MxSgAt= 22 MxSgA2= 22. 25 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;7;8;15;19;5;6;9;10;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.2703,-.1285,-.022;.3729,1.2497,.0734;.5161,-1.1872,-.1077;1.8582,1.226,-.2875;-.1702,1.9498,-.5843;.2305,1.6309,1.1019;1.9912,-1.2961,-.1061;2.5809,.0487,.3683;1.9638,1.1453,-1.3834;2.333,2.1758,.004;2.3301,-2.1142,.5508;2.356,-1.5408,-1.1194;2.4725,.1199,1.4639;3.6602,.0811,.1512;-1.7687,-.1771,.0062;-2.1926,.3582,-.8588;-2.1361,-1.2082,-.0068;-2.1567,.322,.9093;-4.8017,.0166,.0449;-4.8148,-.5422,-.8958;-4.7864,-.5281,.9944;-4.7864,1.1021,.0368; 1 open 1 0 1 -312.648511678108 -312.684125769742 -0.035614091634 -312.727360418550 -0.043234648808 -312.731507683352 -0.004147264802 -312.732359500025 -0.000851816673 -312.732688784997 -0.000329284973 -312.732812888223 -0.000124103226 -312.732870990433 -0.000058102209 -312.732889118658 -0.000018128226 -312.732892281675 -0.000003163017 -312.732892809552 -0.000000527877 -312.732904212835 -0.000011403282 -312.732904345324 -0.000000132489 -312.732904359046 -0.000000013722 -312.732904363377 -0.000000004331 -312.732904367480 -0.000000004103 -312.732904369549 -0.000000002069 -312.732904370498 -0.000000000949 -312.732904370706 -0.000000000208 -312.732904370720 -0.000000000014 -312.732904370730 -0.000000000010 -312.732904370728 0.000000000002 -312.732904371 22 0.7126 3.088359451534e+02 -1.437960710524e+03 4.583402018615e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221148688 LenY= 3221112147 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. 0.7126 Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111 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. 6613 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=569947753. 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= 16653 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 63 vectors produced by pass 0 Test12= 1.36D-14 1.45D-09 XBig12= 2.30D-01 2.31D-01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.36D-14 1.45D-09 XBig12= 2.76D-02 6.80D-02. 63 vectors produced by pass 2 Test12= 1.36D-14 1.45D-09 XBig12= 2.03D-03 1.17D-02. 63 vectors produced by pass 3 Test12= 1.36D-14 1.45D-09 XBig12= 3.41D-05 7.36D-04. 63 vectors produced by pass 4 Test12= 1.36D-14 1.45D-09 XBig12= 3.70D-07 6.97D-05. 63 vectors produced by pass 5 Test12= 1.36D-14 1.45D-09 XBig12= 2.87D-09 5.58D-06. 63 vectors produced by pass 6 Test12= 1.36D-14 1.45D-09 XBig12= 2.29D-11 5.29D-07. 26 vectors produced by pass 7 Test12= 1.36D-14 1.45D-09 XBig12= 1.78D-13 3.57D-08. 4 vectors produced by pass 8 Test12= 1.36D-14 1.45D-09 XBig12= 1.24D-15 3.14D-09. InvSVY: IOpt=1 It= 1 EMax= 5.24D-16 Solved reduced A of dimension 471 with 69 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 147.203 -18.856 100.751 -2.034 1.971 79.002 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C H H C C H H H H H H C H H H C H H H 13 13 13 13 1 1 13 13 1 1 1 1 1 1 13 1 1 1 13 1 1 1 -0.27425 0.06223 0.39147 -0.01504 -0.00260 -0.00250 0.00852 0.03286 0.00033 0.00051 0.00475 0.00189 -0.00065 0.00236 -0.04393 -0.01790 -0.01580 -0.01741 -0.33770 0.00614 0.00610 0.00632 -154.15736 34.98156 220.04570 -8.45277 -5.81391 -5.59350 4.79033 18.47060 0.74519 1.12951 10.61575 4.21317 -1.46044 5.28179 -24.69297 -40.00945 -35.30725 -38.90000 -189.82049 13.71742 13.62828 14.12809 -55.00718 12.48229 78.51778 -3.01616 -2.07455 -1.99590 1.70931 6.59077 0.26590 0.40304 3.78796 1.50336 -0.52112 1.88467 -8.81107 -14.27637 -12.59850 -13.88049 -67.73267 4.89472 4.86291 5.04125 -51.42136 11.66859 73.39935 -2.81954 -1.93931 -1.86579 1.59788 6.16113 0.24857 0.37676 3.54103 1.40536 -0.48715 1.76182 -8.23669 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0.8622 -0.3467 0.3692 -0.0096 -0.0074 0.017 -5.107 -3.973 9.08 -1.822 -1.418 3.24 -1.704 -1.325 3.029 11 H 1 -0.3473 0.7144 -0.6075 0.3916 0.6991 0.5983 0.8521 -0.0301 -0.5225 -0.0095 -0.0054 0.0149 -5.071 -2.875 7.945 -1.809 -1.026 2.835 -1.691 -0.959 2.65 12 H 1 0.7281 -0.6628 0.1748 -0.5987 -0.4907 0.633 0.3338 0.5655 0.7542 -0.0064 -0.0016 0.008 -3.415 -0.844 4.26 -1.219 -0.301 1.52 -1.139 -0.282 1.421 13 H 1 0.2502 -0.4812 0.8401 -0.221 0.8164 0.5335 0.9426 0.3191 -0.0979 -0.0049 -0.001 0.0059 -2.614 -0.551 3.165 -0.933 -0.196 1.129 -0.872 -0.184 1.056 14 H 1 0.007 -0.0607 0.9981 0.128 0.99 0.0593 0.9917 -0.1274 -0.0147 -0.1058 -0.0981 0.2039 -14.199 -13.161 27.36 -5.066 -4.696 9.763 -4.736 -4.39 9.126 15 C 13 0.9396 0.2632 -0.2191 -0.0494 0.7372 0.6738 0.3388 -0.6223 0.7057 -0.0128 -0.001 0.0137 -6.811 -0.508 7.319 -2.43 -0.181 2.612 -2.272 -0.169 2.441 16 H 1 0.1518 -0.0683 0.986 0.7733 -0.6132 -0.1615 0.6156 0.787 -0.0403 -0.0066 -0.0015 0.0081 -3.544 -0.787 4.33 -1.265 -0.281 1.545 -1.182 -0.262 1.444 17 H 1 0.9509 0.2397 0.1959 -0.0491 0.7415 -0.6692 -0.3057 0.6267 0.7168 -0.0126 -0.0013 0.0139 -6.733 -0.681 7.414 -2.403 -0.243 2.646 -2.246 -0.227 2.473 18 H 1 0.9984 -0.0555 -0.0134 0.0068 -0.1178 0.993 0.0567 0.9915 0.1172 -0.6296 0.3147 0.3148 -84.483 42.235 42.248 -30.146 15.07 15.075 -28.181 14.088 14.093 19 C 13 0.4066 0.4545 0.7926 0.9133 -0.2247 -0.3397 0.0237 0.862 -0.5064 -0.0488 0.0092 0.0396 -26.043 4.888 21.155 -9.293 1.744 7.549 -8.687 1.631 7.056 20 H 1 -0.3829 -0.4359 0.8145 0.923 -0.2161 0.3183 0.0373 0.8737 0.4851 -0.0487 0.009 0.0397 -25.999 4.812 21.187 -9.277 1.717 7.56 -8.672 1.605 7.067 21 H 1 6.53078798e-02 4.14033001e-01 3.94130008e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 6 6 6 6 1 1 6 6 1 1 1 1 1 1 6 1 1 1 6 1 1 1 -0.000000178 0.000000285 0.000000003 0.000000058 0.000000494 -0.000000323 0.000000348 -0.000000320 0.000000611 -0.000000563 -0.000000336 -0.000001086 -0.000000407 -0.000000429 -0.000000793 -0.000000161 0.000000517 -0.000001010 -0.000000012 0.000000594 0.000000806 0.000000134 0.000000624 -0.000000920 -0.000000264 -0.000000340 -0.000000491 -0.000000229 0.000000749 -0.000001083 0.000000483 0.000000668 0.000000806 0.000000366 -0.000000213 0.000000227 0.000000215 0.000001177 0.000000155 -0.000000119 0.000000750 -0.000000243 0.000000203 -0.000000026 0.000000655 -0.000000136 -0.000000675 -0.000000130 0.000000163 -0.000000660 0.000000907 0.000000042 -0.000000007 -0.000000077 0.000000106 -0.000000511 0.000000080 0.000000034 -0.000001089 0.000000783 0.000000081 -0.000000430 0.000001137 -0.000000165 -0.000000823 -0.000000015 0.000001177 0.000000545 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 0 1 -312.641847437607 -312.679513885119 -0.037666447512 -312.727579980007 -0.048066094888 -312.732360641031 -0.004780661024 -312.733761277939 -0.001400636908 -312.734460326634 -0.000699048695 -312.734784549433 -0.000324222799 -312.734956338193 -0.000171788759 -312.735030540437 -0.000074202244 -312.735053075570 -0.000022535134 -312.735060526317 -0.000007450747 -312.735063552843 -0.000003026526 -312.735064211553 -0.000000658710 -312.735083772299 -0.000019560746 -312.735083901654 -0.000000129354 -312.735083908025 -0.000000006372 -312.735083910642 -0.000000002617 -312.735083911340 -0.000000000698 -312.735083911520 -0.000000000180 -312.735083911612 -0.000000000092 -312.735083911644 -0.000000000032 -312.735083911655 -0.000000000011 -312.735083911659 -0.000000000004 -312.735083912 23 0.5119 3.088140802409e+02 -1.438157216503e+03 4.584471326253e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221148688 LenY= 3221112147 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. 0.5119 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.636599572684 -312.676897054046 -0.040297481362 -312.730990254045 -0.054093199999 -312.736616139890 -0.005625885845 -312.738658538279 -0.002042398389 -312.739947223493 -0.001288685214 -312.740601206209 -0.000653982716 -312.741005033402 -0.000403827193 -312.741239839854 -0.000234806452 -312.741338263350 -0.000098423496 -312.741383655311 -0.000045391961 -312.741409410365 -0.000025755053 -312.741412561608 -0.000003151243 -312.741433311873 -0.000020750266 -312.741433456056 -0.000000144183 -312.741433469175 -0.000000013118 -312.741433475285 -0.000000006110 -312.741433480058 -0.000000004773 -312.741433484285 -0.000000004227 -312.741433488376 -0.000000004091 -312.741433491660 -0.000000003284 -312.741433494493 -0.000000002833 -312.741433496779 -0.000000002286 -312.741433497135 -0.000000000356 -312.741433497178 -0.000000000043 -312.741433497186 -0.000000000008 -312.741433497190 -0.000000000004 -312.741433497189 0.000000000000 -312.741433497 28 0.2590 3.087994951711e+02 -1.438467753370e+03 4.586053718514e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221148688 LenY= 3221112147 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. 0.2590 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.632625291982 -312.676065532739 -0.043440240756 -312.736824704662 -0.060759171923 -312.743416881202 -0.006592176540 -312.746063224397 -0.002646343196 -312.747989293537 -0.001926069139 -312.748990416672 -0.001001123135 -312.749709162546 -0.000718745874 -312.750190763578 -0.000481601032 -312.750444616628 -0.000253853051 -312.750591920652 -0.000147304024 -312.750732862287 -0.000140941635 -312.750768701185 -0.000035838898 -312.750786676923 -0.000017975738 -312.750798167457 -0.000011490534 -312.750805913847 -0.000007746390 -312.750810067730 -0.000004153883 -312.750812125460 -0.000002057730 -312.750814880651 -0.000002755191 -312.750815904481 -0.000001023830 -312.750818538643 -0.000002634162 -312.750802468040 0.000016070604 -312.750802609189 -0.000000141149 -312.750802649461 -0.000000040273 -312.750802703759 -0.000000054297 -312.750802705789 -0.000000002030 -312.750802707441 -0.000000001652 -312.750802709007 -0.000000001566 -312.750802710320 -0.000000001314 -312.750802711487 -0.000000001167 -312.750802711373 0.000000000114 -312.750802710649 0.000000000724 -312.750802710732 -0.000000000083 -312.750802710324 0.000000000408 -312.750802712478 -0.000000002154 -312.750802702019 0.000000010460 -312.750802684652 0.000000017366 -312.750802643137 0.000000041516 -312.750802607879 0.000000035258 -312.750802557535 0.000000050343 -312.750802245216 0.000000312319 -312.750802244137 0.000000001079 -312.750802252557 -0.000000008420 -312.750802251105 0.000000001452 -312.750802253081 -0.000000001976 -312.750802256541 -0.000000003460 -312.750802254635 0.000000001905 -312.750802253441 0.000000001194 -312.750802253189 0.000000000252 -312.750802253181 0.000000000007 -312.750802253180 0.000000000001 -312.750802253180 0.000000000001 -312.750802253181 -0.000000000001 -312.750802253179 0.000000000002 -312.750802253 54 0.0000 3.087998685257e+02 -1.438897909370e+03 4.588127523848e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221148688 LenY= 3221112147 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 -312.629889306969 -312.676707187074 -0.046817880105 -312.744024178750 -0.067316991676 -312.751574737458 -0.007550558709 -312.754752573534 -0.003177836076 -312.757188398866 -0.002435825332 -312.758519437657 -0.001331038791 -312.759580909971 -0.001061472314 -312.760268986130 -0.000688076159 -312.760657345457 -0.000388359328 -312.760901749833 -0.000244404376 -312.761051513537 -0.000149763704 -312.761075022669 -0.000023509132 -312.761088234276 -0.000013211606 -312.761091942210 -0.000003707934 -312.761093255868 -0.000001313658 -312.761093514835 -0.000000258968 -312.761091856457 0.000001658378 -312.761091970797 -0.000000114340 -312.761091969846 0.000000000952 -312.761091977612 -0.000000007766 -312.761091978202 -0.000000000590 -312.761091978532 -0.000000000330 -312.761091978827 -0.000000000295 -312.761091979099 -0.000000000272 -312.761091979471 -0.000000000372 -312.761091980689 -0.000000001218 -312.761091981487 -0.000000000798 -312.761091981680 -0.000000000193 -312.761091981738 -0.000000000058 -312.761091981743 -0.000000000005 -312.761091981745 -0.000000000002 -312.761091982 32 0.0000 3.088548547730e+02 -1.439420602031e+03 4.590295964366e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221148688 LenY= 3221112147 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 -312.632237756685 -312.681334342178 -0.049096585493 -312.752696672687 -0.071362330509 -312.760922813006 -0.008226140319 -312.764381652715 -0.003458839709 -312.767063320723 -0.002681668008 -312.768603521178 -0.001540200456 -312.769816802789 -0.001213281610 -312.770524173401 -0.000707370612 -312.770953780755 -0.000429607354 -312.771231944803 -0.000278164048 -312.771299664622 -0.000067719819 -312.771319119518 -0.000019454896 -312.771320521854 -0.000001402337 -312.771321056539 -0.000000534684 -312.771321294169 -0.000000237631 -312.771334340472 -0.000013046303 -312.771334587783 -0.000000247311 -312.771334589953 -0.000000002170 -312.771334605833 -0.000000015880 -312.771334607755 -0.000000001922 -312.771334608661 -0.000000000906 -312.771334609301 -0.000000000640 -312.771334609742 -0.000000000441 -312.771334610471 -0.000000000729 -312.771334611772 -0.000000001301 -312.771334612386 -0.000000000614 -312.771334612571 -0.000000000185 -312.771334612664 -0.000000000093 -312.771334612671 -0.000000000007 -312.771334612670 0.000000000001 -312.771334613 31 0.0000 3.088820662449e+02 -1.439747012373e+03 4.591618158945e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221148688 LenY= 3221112147 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 -312.635577881191 -312.686726967979 -0.051149086788 -312.761375384200 -0.074648416221 -312.770084178618 -0.008708794418 -312.773748106294 -0.003663927676 -312.776628182291 -0.002880075997 -312.778381789968 -0.001753607677 -312.779712012185 -0.001330222217 -312.780396126904 -0.000684114719 -312.780888065495 -0.000491938591 -312.781103592154 -0.000215526659 -312.781145598450 -0.000042006295 -312.781150831143 -0.000005232693 -312.781151121085 -0.000000289942 -312.781157291397 -0.000006170312 -312.781157541074 -0.000000249677 -312.781157551598 -0.000000010523 -312.781157566364 -0.000000014767 -312.781157569431 -0.000000003067 -312.781157570902 -0.000000001471 -312.781157571420 -0.000000000518 -312.781157571647 -0.000000000227 -312.781157571932 -0.000000000285 -312.781157572253 -0.000000000321 -312.781157572427 -0.000000000175 -312.781157572620 -0.000000000192 -312.781157572767 -0.000000000147 -312.781157572773 -0.000000000006 -312.781157572776 -0.000000000003 -312.781157573 29 0.0000 3.089157795509e+02 -1.440096009329e+03 4.593018321331e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221148688 LenY= 3221112147 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 -312.639706838983 -312.692543488386 -0.052836649404 -312.769516554206 -0.076973065819 -312.778674643138 -0.009158088932 -312.782494869536 -0.003820226398 -312.785588464411 -0.003093594875 -312.787554446687 -0.001965982276 -312.788905292193 -0.001350845506 -312.789592562679 -0.000687270486 -312.790051795838 -0.000459233159 -312.790215515173 -0.000163719335 -312.790240968578 -0.000025453405 -312.790243429272 -0.000002460694 -312.790260890240 -0.000017460968 -312.790261029969 -0.000000139729 -312.790261020697 0.000000009272 -312.790261053283 -0.000000032586 -312.790261054294 -0.000000001011 -312.790261055122 -0.000000000828 -312.790261056220 -0.000000001098 -312.790261057332 -0.000000001112 -312.790261058044 -0.000000000712 -312.790261058734 -0.000000000689 -312.790261059193 -0.000000000460 -312.790261059304 -0.000000000110 -312.790261059325 -0.000000000021 -312.790261059325 0.000000000000 -312.790261059 27 -0.0000 3.089511296862e+02 -1.440431402778e+03 4.594336602211e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221148688 LenY= 3221112147 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 -312.643512940950 -312.697891261986 -0.054378321036 -312.776688219768 -0.078796957783 -312.786312073872 -0.009623854103 -312.790241687913 -0.003929614041 -312.793559138711 -0.003317450798 -312.795710308701 -0.002151169990 -312.797094986798 -0.001384678097 -312.797724327485 -0.000629340687 -312.798159263380 -0.000434935896 -312.798308264974 -0.000149001594 -312.798323776639 -0.000015511665 -312.798324538922 -0.000000762283 -312.798347894809 -0.000023355887 -312.798348001741 -0.000000106932 -312.798347999643 0.000000002098 -312.798348013065 -0.000000013422 -312.798348013947 -0.000000000882 -312.798348014575 -0.000000000628 -312.798348014766 -0.000000000191 -312.798348014816 -0.000000000050 -312.798348014836 -0.000000000020 -312.798348014843 -0.000000000007 -312.798348015 23 0.0000 3.089907346462e+02 -1.440737278585e+03 4.595485273535e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221148688 LenY= 3221112147 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 -312.646402601155 -312.702275133427 -0.055872532273 -312.782538854502 -0.080263721075 -312.792710574123 -0.010171719621 -312.796718268940 -0.004007694817 -312.800262646897 -0.003544377957 -312.802572777451 -0.002310130554 -312.803966849593 -0.001394072142 -312.804588736799 -0.000621887206 -312.805007183721 -0.000418446923 -312.805112977862 -0.000105794141 -312.805126865169 -0.000013887307 -312.805127456744 -0.000000591575 -312.805144942282 -0.000017485539 -312.805145052859 -0.000000110576 -312.805145056264 -0.000000003406 -312.805145057863 -0.000000001599 -312.805145058369 -0.000000000506 -312.805145058783 -0.000000000413 -312.805145059092 -0.000000000310 -312.805145059242 -0.000000000150 -312.805145059337 -0.000000000095 -312.805145059418 -0.000000000081 -312.805145059491 -0.000000000073 -312.805145059538 -0.000000000047 -312.805145059545 -0.000000000007 -312.805145059547 -0.000000000002 -312.805145060 27 0.0000 3.090335013716e+02 -1.440975689177e+03 4.596280321542e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221148688 LenY= 3221112147 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 -312.647710585839 -312.705162711142 -0.057452125303 -312.786960044388 -0.081797333246 -312.797656402740 -0.010696358352 -312.801715924116 -0.004059521375 -312.805468819137 -0.003752895022 -312.807895674066 -0.002426854929 -312.809358168662 -0.001462494596 -312.809951464229 -0.000593295567 -312.810305677379 -0.000354213150 -312.810418359817 -0.000112682438 -312.810426825199 -0.000008465382 -312.810427530075 -0.000000704876 -312.810445309846 -0.000017779771 -312.810445421175 -0.000000111329 -312.810445423876 -0.000000002702 -312.810445426152 -0.000000002276 -312.810445426786 -0.000000000635 -312.810445427190 -0.000000000403 -312.810445427431 -0.000000000241 -312.810445427515 -0.000000000084 -312.810445427556 -0.000000000041 -312.810445427586 -0.000000000030 -312.810445427612 -0.000000000026 -312.810445427632 -0.000000000020 -312.810445427642 -0.000000000010 -312.810445427646 -0.000000000005 -312.810445428 27 0.0000 3.090787633401e+02 -1.441065447747e+03 4.596325053946e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221148688 LenY= 3221112147 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 -312.647581354707 -312.706583150862 -0.059001796155 -312.790008883865 -0.083425733003 -312.801088577668 -0.011079693803 -312.805200753847 -0.004112176179 -312.809153971173 -0.003953217326 -312.811682406601 -0.002528435428 -312.813145309486 -0.001462902885 -312.813733866754 -0.000588557268 -312.814106702918 -0.000372836164 -312.814181279099 -0.000074576182 -312.814185932948 -0.000004653848 -312.814192421006 -0.000006488059 -312.814192820578 -0.000000399572 -312.814192827592 -0.000000007014 -312.814192904819 -0.000000077227 -312.814192912629 -0.000000007810 -312.814192915138 -0.000000002509 -312.814192915963 -0.000000000825 -312.814192916407 -0.000000000444 -312.814192916757 -0.000000000350 -312.814192917017 -0.000000000261 -312.814192917253 -0.000000000236 -312.814192917380 -0.000000000126 -312.814192917390 -0.000000000010 -312.814192917395 -0.000000000005 -312.814192917389 0.000000000006 -312.814192917 27 -0.0000 3.091171205350e+02 -1.440825134237e+03 4.594767784772e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221148688 LenY= 3221112147 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 -312.646803838820 -312.707055229472 -0.060251390652 -312.791937220647 -0.084881991175 -312.803348739369 -0.011411518722 -312.807546599783 -0.004197860414 -312.811682499277 -0.004135899495 -312.814323371520 -0.002640872242 -312.815797294245 -0.001473922725 -312.816333772488 -0.000536478243 -312.816655619434 -0.000321846946 -312.816721435711 -0.000065816278 -312.816724960404 -0.000003524693 -312.816740595130 -0.000015634726 -312.816740718640 -0.000000123511 -312.816740715873 0.000000002767 -312.816740740952 -0.000000025079 -312.816740743853 -0.000000002902 -312.816740745749 -0.000000001896 -312.816740747240 -0.000000001491 -312.816740748576 -0.000000001336 -312.816740749702 -0.000000001125 -312.816740750161 -0.000000000460 -312.816740750325 -0.000000000163 -312.816740750351 -0.000000000026 -312.816740750355 -0.000000000005 -312.816740750 25 0.0000 3.091344733316e+02 -1.439982073324e+03 4.590353443678e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221148688 LenY= 3221112147 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 -312.647249835103 -312.707975444510 -0.060725609407 -312.793607335848 -0.085631891337 -312.805098740903 -0.011491405055 -312.809366914718 -0.004268173815 -312.813615515293 -0.004248600575 -312.816293472291 -0.002677956997 -312.817768220513 -0.001474748222 -312.818291028584 -0.000522808071 -312.818594509431 -0.000303480847 -312.818655386106 -0.000060876675 -312.818658253497 -0.000002867391 -312.818667500881 -0.000009247384 -312.818667699332 -0.000000198451 -312.818667709999 -0.000000010667 -312.818667716295 -0.000000006296 -312.818667718585 -0.000000002290 -312.818667720449 -0.000000001864 -312.818667721804 -0.000000001355 -312.818667722576 -0.000000000771 -312.818667723381 -0.000000000806 -312.818667723991 -0.000000000609 -312.818667724184 -0.000000000193 -312.818667724223 -0.000000000039 -312.818667724232 -0.000000000008 -312.818667724233 -0.000000000001 -312.818667724 26 0.0000 3.091156846288e+02 -1.438697033726e+03 4.583937636487e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221148688 LenY= 3221112147 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 -312.646592529901 -312.707897800175 -0.061305270274 -312.794381780030 -0.086483979855 -312.806176299001 -0.011794518971 -312.810534218110 -0.004357919109 -312.814881959287 -0.004347741177 -312.817634764352 -0.002752805065 -312.819075624982 -0.001440860630 -312.819580299690 -0.000504674708 -312.819864515591 -0.000284215900 -312.819913712198 -0.000049196607 -312.819915957020 -0.000002244822 -312.819929290818 -0.000013333799 -312.819929419538 -0.000000128719 -312.819929418838 0.000000000700 -312.819929439939 -0.000000021101 -312.819929442173 -0.000000002234 -312.819929443466 -0.000000001294 -312.819929443784 -0.000000000317 -312.819929443839 -0.000000000056 -312.819929443869 -0.000000000030 -312.819929443893 -0.000000000024 -312.819929443915 -0.000000000022 -312.819929443930 -0.000000000015 -312.819929443935 -0.000000000005 -312.819929443935 0.000000000000 -312.819929444 26 0.0000 3.091138727100e+02 -1.437321637401e+03 4.577067844890e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221148688 LenY= 3221112147 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 -312.648584623068 -312.709732594967 -0.061147971899 -312.796300067138 -0.086567472171 -312.807808235226 -0.011508168088 -312.812172665274 -0.004364430048 -312.816513428285 -0.004340763011 -312.819246719559 -0.002733291274 -312.820719525381 -0.001472805822 -312.821225534103 -0.000506008721 -312.821499504390 -0.000273970287 -312.821552052621 -0.000052548231 -312.821555962251 -0.000003909630 -312.821568344905 -0.000012382654 -312.821568511368 -0.000000166463 -312.821568520652 -0.000000009285 -312.821568540048 -0.000000019396 -312.821568545785 -0.000000005736 -312.821568548383 -0.000000002598 -312.821568549750 -0.000000001367 -312.821568550756 -0.000000001006 -312.821568551599 -0.000000000843 -312.821568552174 -0.000000000575 -312.821568552401 -0.000000000227 -312.821568552419 -0.000000000018 -312.821568552418 0.000000000001 -312.821568552 25 0.0000 3.090879574200e+02 -1.436063533315e+03 4.570856930542e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221148688 LenY= 3221112147 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 -312.649446504793 -312.710698903120 -0.061252398327 -312.797614759239 -0.086915856118 -312.809070815541 -0.011456056303 -312.813477058092 -0.004406242550 -312.817840054612 -0.004362996520 -312.820603129514 -0.002763074902 -312.822074090127 -0.001470960613 -312.822564942350 -0.000490852223 -312.822831518373 -0.000266576023 -312.822881953715 -0.000050435342 -312.822884291766 -0.000002338051 -312.822891915351 -0.000007623585 -312.822892045064 -0.000000129713 -312.822892043733 0.000000001332 -312.822892072678 -0.000000028945 -312.822892075989 -0.000000003310 -312.822892078179 -0.000000002190 -312.822892079684 -0.000000001505 -312.822892081012 -0.000000001328 -312.822892082021 -0.000000001010 -312.822892082440 -0.000000000419 -312.822892082564 -0.000000000124 -312.822892082579 -0.000000000014 -312.822892082579 -0.000000000001 -312.822892083 25 0.0000 3.090749246280e+02 -1.434656954589e+03 4.563861759245e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221148688 LenY= 3221112147 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 -312.650878176537 -312.712031450347 -0.061153273810 -312.798956605563 -0.086925155217 -312.810249836965 -0.011293231401 -312.814664738209 -0.004414901245 -312.819009020534 -0.004344282324 -312.821775600590 -0.002766580056 -312.823230998134 -0.001455397545 -312.823725365023 -0.000494366889 -312.823994313492 -0.000268948469 -312.824042637826 -0.000048324334 -312.824045196387 -0.000002558561 -312.824051336980 -0.000006140593 -312.824051464104 -0.000000127124 -312.824051464021 0.000000000083 -312.824051486417 -0.000000022396 -312.824051489674 -0.000000003257 -312.824051491519 -0.000000001844 -312.824051492627 -0.000000001108 -312.824051493522 -0.000000000895 -312.824051494287 -0.000000000765 -312.824051494700 -0.000000000413 -312.824051494821 -0.000000000121 -312.824051494829 -0.000000000008 -312.824051494832 -0.000000000003 -312.824051495 25 0.0000 3.090657990796e+02 -1.433324292378e+03 4.557246434966e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221148688 LenY= 3221112147 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 -312.652718170775 -312.713557058023 -0.060838887248 -312.800225619053 -0.086668561030 -312.811332591201 -0.011106972148 -312.815738870467 -0.004406279266 -312.820035360550 -0.004296490083 -312.822796942320 -0.002761581771 -312.824242776315 -0.001445833995 -312.824744038097 -0.000501261782 -312.825013544039 -0.000269505942 -312.825065165152 -0.000051621113 -312.825067361401 -0.000002196249 -312.825070610117 -0.000003248716 -312.825070724864 -0.000000114746 -312.825070724884 -0.000000000020 -312.825070740556 -0.000000015672 -312.825070743269 -0.000000002713 -312.825070745090 -0.000000001821 -312.825070746416 -0.000000001326 -312.825070747552 -0.000000001136 -312.825070748542 -0.000000000991 -312.825070748941 -0.000000000399 -312.825070749034 -0.000000000093 -312.825070749044 -0.000000000010 -312.825070749 24 0.0000 3.090459272077e+02 -1.432002653513e+03 4.550736833834e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221148688 LenY= 3221112147 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 -312.653985757553 -312.714718538172 -0.060732780619 -312.801498659432 -0.086780121260 -312.812427199398 -0.010928539966 -312.816846203413 -0.004419004015 -312.821084106016 -0.004237902603 -312.823834800036 -0.002750694020 -312.825297575784 -0.001462775748 -312.825788359106 -0.000490783322 -312.826053419826 -0.000265060720 -312.826107356859 -0.000053937033 -312.826109930236 -0.000002573377 -312.826109735361 0.000000194875 -312.826109859308 -0.000000123947 -312.826109861230 -0.000000001923 -312.826109877463 -0.000000016232 -312.826109880948 -0.000000003485 -312.826109883274 -0.000000002325 -312.826109885035 -0.000000001762 -312.826109886726 -0.000000001690 -312.826109888082 -0.000000001357 -312.826109888581 -0.000000000498 -312.826109888701 -0.000000000121 -312.826109888714 -0.000000000013 -312.826109888716 -0.000000000001 -312.826109889 25 0.0000 3.090379140052e+02 -1.430761157512e+03 4.544570538334e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221148688 LenY= 3221112147 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 -312.655475361860 -312.716027569160 -0.060552207300 -312.802717967230 -0.086690398070 -312.813443552765 -0.010725585535 -312.817866509770 -0.004422957005 -312.822041061599 -0.004174551829 -312.824757007706 -0.002715946106 -312.826205878665 -0.001448870959 -312.826709370194 -0.000503491529 -312.826986774132 -0.000277403937 -312.827038797563 -0.000052023432 -312.827041079364 -0.000002281801 -312.827041721252 -0.000000641887 -312.827041843185 -0.000000121933 -312.827041844622 -0.000000001437 -312.827041858734 -0.000000014112 -312.827041861530 -0.000000002796 -312.827041863629 -0.000000002099 -312.827041865316 -0.000000001687 -312.827041866672 -0.000000001355 -312.827041867790 -0.000000001118 -312.827041868308 -0.000000000518 -312.827041868405 -0.000000000096 -312.827041868414 -0.000000000009 -312.827041868416 -0.000000000002 -312.827041868 25 0.0000 3.090332912545e+02 -1.429576784054e+03 4.538685867305e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221148688 LenY= 3221112147 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 -312.657467287608 -312.717599748807 -0.060132461199 -312.803781483812 -0.086181735005 -312.814374422215 -0.010592938404 -312.818790830389 -0.004416408174 -312.822892759586 -0.004101929197 -312.825568075028 -0.002675315441 -312.827010634435 -0.001442559407 -312.827523316490 -0.000512682055 -312.827815527897 -0.000292211408 -312.827869452953 -0.000053925055 -312.827871995786 -0.000002542834 -312.827870062610 0.000001933177 -312.827870222503 -0.000000159894 -312.827870229784 -0.000000007281 -312.827870238140 -0.000000008356 -312.827870240965 -0.000000002824 -312.827870243060 -0.000000002095 -312.827870244856 -0.000000001796 -312.827870246139 -0.000000001283 -312.827870247361 -0.000000001222 -312.827870248056 -0.000000000695 -312.827870248185 -0.000000000129 -312.827870248196 -0.000000000011 -312.827870248199 -0.000000000003 -312.827870248 25 0.0000 3.090134411929e+02 -1.428341444626e+03 4.532603982455e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221148688 LenY= 3221112147 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 -312.658184345901 -312.718322125610 -0.060137779710 -312.804827486666 -0.086505361056 -312.815243110606 -0.010415623940 -312.819713021302 -0.004469910696 -312.823732056459 -0.004019035156 -312.826416599257 -0.002684542799 -312.827853754984 -0.001437155727 -312.828362747891 -0.000508992907 -312.828644533520 -0.000281785629 -312.828697903643 -0.000053370123 -312.828700412090 -0.000002508447 -312.828702308779 -0.000001896688 -312.828702421582 -0.000000112804 -312.828702424188 -0.000000002606 -312.828702435772 -0.000000011584 -312.828702438579 -0.000000002807 -312.828702440658 -0.000000002079 -312.828702442339 -0.000000001681 -312.828702443828 -0.000000001489 -312.828702445070 -0.000000001242 -312.828702445559 -0.000000000489 -312.828702445659 -0.000000000099 -312.828702445665 -0.000000000007 -312.828702446 24 0.0000 3.090124697935e+02 -1.427190261530e+03 4.526862672693e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221148688 LenY= 3221112147 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 -312.659945507790 -312.719748470652 -0.059802962862 -312.805850086964 -0.086101616312 -312.816103488676 -0.010253401712 -312.820563478220 -0.004459989544 -312.824503373969 -0.003939895749 -312.827158141527 -0.002654767558 -312.828583568438 -0.001425426912 -312.829096144681 -0.000512576242 -312.829388244718 -0.000292100037 -312.829447764053 -0.000059519335 -312.829451422930 -0.000003658877 -312.829462881620 -0.000011458691 -312.829462997339 -0.000000115719 -312.829463002039 -0.000000004700 -312.829463013232 -0.000000011192 -312.829463016723 -0.000000003492 -312.829463019083 -0.000000002359 -312.829463020847 -0.000000001764 -312.829463022549 -0.000000001702 -312.829463023997 -0.000000001448 -312.829463024530 -0.000000000533 -312.829463024648 -0.000000000117 -312.829463024658 -0.000000000010 -312.829463025 24 0.0000 3.090048341975e+02 -1.426058294020e+03 4.521250791700e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221148688 LenY= 3221112147 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 -312.661119068382 -312.720706284820 -0.059587216438 -312.806665078807 -0.085958793987 -312.816838874721 -0.010173795914 -312.821355908141 -0.004517033419 -312.825174498193 -0.003818590052 -312.827808804384 -0.002634306192 -312.829228018727 -0.001419214343 -312.829744665109 -0.000516646382 -312.830044228094 -0.000299562984 -312.830105658920 -0.000061430827 -312.830108449220 -0.000002790299 -312.830117302567 -0.000008853347 -312.830117420644 -0.000000118078 -312.830117422084 -0.000000001440 -312.830117436659 -0.000000014574 -312.830117439695 -0.000000003036 -312.830117442183 -0.000000002488 -312.830117444340 -0.000000002157 -312.830117446433 -0.000000002092 -312.830117448089 -0.000000001656 -312.830117448647 -0.000000000558 -312.830117448738 -0.000000000092 -312.830117448750 -0.000000000012 -312.830117449 24 0.0000 3.089895684557e+02 -1.424888028387e+03 4.515463958740e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221148688 LenY= 3221112147 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 -312.662137472206 -312.721571633810 -0.059434161604 -312.807573134917 -0.086001501107 -312.817549063359 -0.009975928442 -312.822107817737 -0.004558754378 -312.825850183206 -0.003742365470 -312.828464425189 -0.002614241982 -312.829879576780 -0.001415151592 -312.830391215806 -0.000511639026 -312.830700798073 -0.000309582267 -312.830762058918 -0.000061260845 -312.830764990523 -0.000002931605 -312.830771303999 -0.000006313476 -312.830771424031 -0.000000120032 -312.830771424074 -0.000000000043 -312.830771451200 -0.000000027126 -312.830771455333 -0.000000004133 -312.830771458629 -0.000000003296 -312.830771461220 -0.000000002592 -312.830771463963 -0.000000002743 -312.830771466105 -0.000000002142 -312.830771466759 -0.000000000655 -312.830771466883 -0.000000000124 -312.830771466894 -0.000000000011 -312.830771467 24 0.0000 3.089897027199e+02 -1.423772977204e+03 4.509912005372e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221148688 LenY= 3221112147 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 -312.656661214332 -312.690663328348 -0.034002114015 -312.730355800331 -0.039692471983 -312.734074817419 -0.003719017089 -312.734598699412 -0.000523881993 -312.734762695737 -0.000163996325 -312.734814802209 -0.000052106472 -312.734840236888 -0.000025434680 -312.734849369099 -0.000009132211 -312.734851138501 -0.000001769402 -312.734851897669 -0.000000759168 -312.734852067901 -0.000000170233 -312.734852094233 -0.000000026332 -312.734852105363 -0.000000011130 -312.734852114905 -0.000000009542 -312.734852118302 -0.000000003397 -312.734852119297 -0.000000000995 -312.734852119429 -0.000000000132 -312.734852119459 -0.000000000031 -312.734852119462 -0.000000000003 -312.734852119466 -0.000000000004 -312.734852119 21 0.8441 3.088454921722e+02 -1.437769750708e+03 4.582406818285e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221148688 LenY= 3221112147 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. 0.8441 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.665831806394 -312.698612896912 -0.032781090518 -312.735852386475 -0.037239489563 -312.739287672507 -0.003435286032 -312.739671602456 -0.000383929949 -312.739789390415 -0.000117787959 -312.739828864627 -0.000039474212 -312.739852470876 -0.000023606249 -312.739862717161 -0.000010246284 -312.739864526126 -0.000001808966 -312.739865599521 -0.000001073394 -312.739865793021 -0.000000193500 -312.739865807534 -0.000000014513 -312.739865814215 -0.000000006681 -312.739865816119 -0.000000001904 -312.739865816672 -0.000000000552 -312.739865816879 -0.000000000207 -312.739865816932 -0.000000000053 -312.739865816959 -0.000000000026 -312.739865816965 -0.000000000006 -312.739865817 20 0.9183 3.088524644034e+02 -1.437684560929e+03 4.581905925846e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221148688 LenY= 3221112147 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. 0.9183 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.675769284165 -312.707540266069 -0.031770981904 -312.742895805646 -0.035355539577 -312.746129991824 -0.003234186178 -312.746456079361 -0.000326087537 -312.746570876019 -0.000114796658 -312.746611644755 -0.000040768736 -312.746638150232 -0.000026505477 -312.746648612825 -0.000010462593 -312.746649970709 -0.000001357884 -312.746660103387 -0.000010132678 -312.746660261528 -0.000000158141 -312.746660273641 -0.000000012113 -312.746660277656 -0.000000004015 -312.746660279301 -0.000000001645 -312.746660279659 -0.000000000359 -312.746660279788 -0.000000000129 -312.746660279830 -0.000000000042 -312.746660279844 -0.000000000015 -312.746660279847 -0.000000000003 -312.746660280 20 0.9587 3.088616460260e+02 -1.437744315532e+03 4.582074552925e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221148688 LenY= 3221112147 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. 0.9587 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.686180442588 -312.716962631576 -0.030782188988 -312.750526463522 -0.033563831946 -312.753601921903 -0.003075458381 -312.753888733248 -0.000286811345 -312.754013847945 -0.000125114697 -312.754056850207 -0.000043002262 -312.754084895214 -0.000028045007 -312.754094680070 -0.000009784856 -312.754095878384 -0.000001198314 -312.754094201898 0.000001676486 -312.754094446168 -0.000000244270 -312.754094467390 -0.000000021222 -312.754094472153 -0.000000004763 -312.754094474262 -0.000000002109 -312.754094474672 -0.000000000410 -312.754094474758 -0.000000000086 -312.754094474791 -0.000000000032 -312.754094474804 -0.000000000013 -312.754094474812 -0.000000000008 -312.754094474814 -0.000000000003 -312.754094475 21 0.9814 3.088710418863e+02 -1.437925323287e+03 4.582829473458e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221148688 LenY= 3221112147 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. 0.9814 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.696679180851 -312.726376342524 -0.029697161673 -312.757924122545 -0.031547780021 -312.760891919272 -0.002967796727 -312.761143893119 -0.000251973847 -312.761279118913 -0.000135225794 -312.761322709375 -0.000043590462 -312.761351021683 -0.000028312309 -312.761360155475 -0.000009133792 -312.761361300777 -0.000001145302 -312.761368611016 -0.000007310239 -312.761368821890 -0.000000210875 -312.761368840848 -0.000000018958 -312.761368845724 -0.000000004876 -312.761368847523 -0.000000001799 -312.761368847845 -0.000000000321 -312.761368847929 -0.000000000084 -312.761368847951 -0.000000000023 -312.761368847967 -0.000000000016 -312.761368847973 -0.000000000005 -312.761368848 20 0.9947 3.088837899754e+02 -1.438233297696e+03 4.584194012533e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221148688 LenY= 3221112147 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. 0.9947 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.706187110603 -312.734887964260 -0.028700853657 -312.764494319874 -0.029606355614 -312.767475014136 -0.002980694261 -312.767712146213 -0.000237132077 -312.767851158548 -0.000139012336 -312.767894610385 -0.000043451836 -312.767922582650 -0.000027972266 -312.767931321211 -0.000008738560 -312.767932413861 -0.000001092650 -312.767949198987 -0.000016785126 -312.767949422406 -0.000000223419 -312.767949438640 -0.000000016234 -312.767949442330 -0.000000003690 -312.767949443585 -0.000000001255 -312.767949443852 -0.000000000267 -312.767949443917 -0.000000000065 -312.767949443934 -0.000000000017 -312.767949443944 -0.000000000009 -312.767949443946 -0.000000000003 -312.767949444 20 1.0027 3.089031293926e+02 -1.438667979100e+03 4.586156932589e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221148688 LenY= 3221112147 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 -312.713361039466 -312.741518293997 -0.028157254531 -312.769832951500 -0.028314657503 -312.773002137534 -0.003169186034 -312.773253799809 -0.000251662276 -312.773393178501 -0.000139378692 -312.773436347480 -0.000043168979 -312.773463607366 -0.000027259885 -312.773472265411 -0.000008658046 -312.773473372304 -0.000001106893 -312.773487690518 -0.000014318214 -312.773487872929 -0.000000182411 -312.773487885175 -0.000000012245 -312.773487887655 -0.000000002481 -312.773487888557 -0.000000000902 -312.773487888730 -0.000000000173 -312.773487888769 -0.000000000038 -312.773487888786 -0.000000000017 -312.773487888786 -0.000000000001 -312.773487888788 -0.000000000002 -312.773487889 20 1.0077 3.089309449543e+02 -1.439217635820e+03 4.588653788600e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221148688 LenY= 3221112147 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0077 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.717631673032 -312.745887829430 -0.028256156398 -312.773862861847 -0.027975032417 -312.777387707410 -0.003524845563 -312.777672188956 -0.000284481546 -312.777814226913 -0.000142037957 -312.777856292381 -0.000042065469 -312.777882533175 -0.000026240794 -312.777891245299 -0.000008712124 -312.777892405833 -0.000001160534 -312.777913754157 -0.000021348324 -312.777913941205 -0.000000187048 -312.777913953219 -0.000000012013 -312.777913955884 -0.000000002665 -312.777913956661 -0.000000000778 -312.777913956834 -0.000000000173 -312.777913956867 -0.000000000033 -312.777913956872 -0.000000000005 -312.777913956878 -0.000000000005 -312.777913956880 -0.000000000002 -312.777913957 20 1.0105 3.089661652107e+02 -1.439824588721e+03 4.591405425076e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221148688 LenY= 3221112147 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. 1.0105 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.719587028241 -312.748428938093 -0.028841909852 -312.776822940952 -0.028394002859 -312.780790569704 -0.003967628752 -312.781116820252 -0.000326250548 -312.781263243509 -0.000146423258 -312.781304093018 -0.000040849509 -312.781329272083 -0.000025179065 -312.781338042029 -0.000008769946 -312.781339221545 -0.000001179516 -312.781354456118 -0.000015234573 -312.781354665914 -0.000000209796 -312.781354679352 -0.000000013438 -312.781354682015 -0.000000002664 -312.781354682851 -0.000000000836 -312.781354683029 -0.000000000178 -312.781354683066 -0.000000000037 -312.781354683082 -0.000000000016 -312.781354683087 -0.000000000005 -312.781354683091 -0.000000000004 -312.781354683 20 1.0121 3.090026049910e+02 -1.440353833714e+03 4.593773526479e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221148688 LenY= 3221112147 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. 1.0121 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.720758848267 -312.750209149586 -0.029450301320 -312.779136975235 -0.028927825649 -312.783481510475 -0.004344535239 -312.783835220887 -0.000353710412 -312.783985165076 -0.000149944189 -312.784024991108 -0.000039826032 -312.784049408339 -0.000024417232 -312.784058133434 -0.000008725095 -312.784059302995 -0.000001169561 -312.784074950399 -0.000015647404 -312.784075131575 -0.000000181176 -312.784075142147 -0.000000010572 -312.784075143970 -0.000000001823 -312.784075144598 -0.000000000628 -312.784075144709 -0.000000000111 -312.784075144739 -0.000000000031 -312.784075144753 -0.000000000014 -312.784075144759 -0.000000000006 -312.784075144762 -0.000000000002 -312.784075145 20 1.0131 3.090308638377e+02 -1.440621897675e+03 4.594893111368e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221148688 LenY= 3221112147 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. 1.0131 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.721402220397 -312.751446766022 -0.030044545625 -312.781177561466 -0.029730795444 -312.785670805420 -0.004493243954 -312.786042817210 -0.000372011790 -312.786196288138 -0.000153470928 -312.786235698149 -0.000039410011 -312.786259724469 -0.000024026319 -312.786268503266 -0.000008778797 -312.786269663832 -0.000001160567 -312.786297640372 -0.000027976540 -312.786297819764 -0.000000179392 -312.786297829767 -0.000000010003 -312.786297831502 -0.000000001735 -312.786297832116 -0.000000000614 -312.786297832209 -0.000000000093 -312.786297832236 -0.000000000027 -312.786297832247 -0.000000000011 -312.786297832249 -0.000000000002 -312.786297832253 -0.000000000004 -312.786297832 20 1.0138 3.090466812387e+02 -1.440532907581e+03 4.594301246292e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221148688 LenY= 3221112147 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. 1.0138 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.720908253271 -312.751793544523 -0.030885291251 -312.782906610106 -0.031113065584 -312.787503454074 -0.004596843968 -312.787896950322 -0.000393496248 -312.788057557878 -0.000160607556 -312.788096612931 -0.000039055054 -312.788120671583 -0.000024058652 -312.788129674114 -0.000009002531 -312.788130888961 -0.000001214847 -312.788161946003 -0.000031057042 -312.788162111624 -0.000000165621 -312.788162120653 -0.000000009028 -312.788162122817 -0.000000002165 -312.788162123444 -0.000000000627 -312.788162123568 -0.000000000124 -312.788162123608 -0.000000000040 -312.788162123617 -0.000000000009 -312.788162123624 -0.000000000006 -312.788162123627 -0.000000000003 -312.788162124 20 1.0144 3.090516435337e+02 -1.440106023755e+03 4.592087398546e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221148688 LenY= 3221112147 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. 1.0144 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.719137140552 -312.751163313023 -0.032026172471 -312.784371347167 -0.033208034144 -312.789063657519 -0.004692310352 -312.789484803098 -0.000421145579 -312.789655387458 -0.000170584360 -312.789694549925 -0.000039162467 -312.789718820660 -0.000024270735 -312.789728202721 -0.000009382061 -312.789729540670 -0.000001337949 -312.789769638910 -0.000040098240 -312.789769821523 -0.000000182613 -312.789769831540 -0.000000010017 -312.789769833702 -0.000000002162 -312.789769834357 -0.000000000655 -312.789769834496 -0.000000000139 -312.789769834535 -0.000000000039 -312.789769834551 -0.000000000016 -312.789769834559 -0.000000000008 -312.789769834561 -0.000000000002 -312.789769835 20 1.0149 3.090446316390e+02 -1.439404337866e+03 4.588568693871e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221148688 LenY= 3221112147 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. 1.0149 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.713871257669 -312.748086769736 -0.034215512066 -312.785390740371 -0.037303970636 -312.790304413962 -0.004913673591 -312.790787039048 -0.000482625086 -312.790977835364 -0.000190796316 -312.791017598457 -0.000039763093 -312.791042624422 -0.000025025966 -312.791052820817 -0.000010196395 -312.791054362223 -0.000001541406 -312.791097064008 -0.000042701785 -312.791097220630 -0.000000156622 -312.791097229382 -0.000000008752 -312.791097231312 -0.000000001930 -312.791097231953 -0.000000000641 -312.791097232081 -0.000000000128 -312.791097232128 -0.000000000047 -312.791097232155 -0.000000000026 -312.791097232161 -0.000000000006 -312.791097232163 -0.000000000002 -312.791097232 20 1.0153 3.090483476697e+02 -1.438694027798e+03 4.584957358206e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221148688 LenY= 3221112147 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. 1.0153 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.713879550327 -312.748368916071 -0.034489365744 -312.786423887096 -0.038054971025 -312.791416152763 -0.004992265668 -312.791901541712 -0.000485388948 -312.792094144264 -0.000192602553 -312.792134035673 -0.000039891409 -312.792158855187 -0.000024819514 -312.792168945141 -0.000010089954 -312.792170536735 -0.000001591594 -312.792208589506 -0.000038052772 -312.792208745334 -0.000000155828 -312.792208754101 -0.000000008767 -312.792208755947 -0.000000001846 -312.792208756514 -0.000000000568 -312.792208756629 -0.000000000115 -312.792208756663 -0.000000000034 -312.792208756679 -0.000000000015 -312.792208756686 -0.000000000008 -312.792208756691 -0.000000000005 -312.792208757 20 1.0155 3.090124091881e+02 -1.437607339280e+03 4.579684390176e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221148688 LenY= 3221112147 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0155 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.706306683820 -312.743485017010 -0.037178333190 -312.787313393658 -0.043828376648 -312.792444541815 -0.005131148157 -312.793020795619 -0.000576253804 -312.793240175844 -0.000219380226 -312.793281967992 -0.000041792148 -312.793307979598 -0.000026011606 -312.793319341514 -0.000011361915 -312.793321323374 -0.000001981861 -312.793351791183 -0.000030467809 -312.793351970084 -0.000000178901 -312.793351980680 -0.000000010597 -312.793351983081 -0.000000002401 -312.793351983836 -0.000000000755 -312.793351984003 -0.000000000167 -312.793351984071 -0.000000000068 -312.793351984109 -0.000000000038 -312.793351984121 -0.000000000012 -312.793351984126 -0.000000000005 -312.793351984 20 1.0159 3.090148593295e+02 -1.436735572180e+03 4.575284572491e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221148688 LenY= 3221112147 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. 1.0159 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.702661838743 -312.741137107379 -0.038475268636 -312.788066460945 -0.046929353567 -312.793347987142 -0.005281526196 -312.793975690341 -0.000627703200 -312.794207520014 -0.000231829672 -312.794250242775 -0.000042722761 -312.794276661335 -0.000026418560 -312.794288442156 -0.000011780821 -312.794290581968 -0.000002139812 -312.794312870510 -0.000022288542 -312.794313018289 -0.000000147779 -312.794313026568 -0.000000008279 -312.794313028749 -0.000000002181 -312.794313029359 -0.000000000610 -312.794313029507 -0.000000000148 -312.794313029573 -0.000000000066 -312.794313029606 -0.000000000032 -312.794313029617 -0.000000000012 -312.794313029621 -0.000000000003 -312.794313030 20 1.0161 3.090001867148e+02 -1.435813473349e+03 4.570728288690e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221148688 LenY= 3221112147 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. 1.0161 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.697328018933 -312.737407984874 -0.040079965941 -312.788662094116 -0.051254109242 -312.794070129579 -0.005408035463 -312.794774434349 -0.000704304771 -312.795023988022 -0.000249553673 -312.795068353997 -0.000044365976 -312.795095262608 -0.000026908611 -312.795107837655 -0.000012575046 -312.795110241706 -0.000002404052 -312.795128388676 -0.000018146969 -312.795128545334 -0.000000156658 -312.795128553946 -0.000000008613 -312.795128556504 -0.000000002557 -312.795128557169 -0.000000000666 -312.795128557355 -0.000000000185 -312.795128557453 -0.000000000098 -312.795128557500 -0.000000000047 -312.795128557513 -0.000000000013 -312.795128557517 -0.000000000004 -312.795128558 20 1.0163 3.089903430028e+02 -1.434850645261e+03 4.565948221613e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221148688 LenY= 3221112147 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. 1.0163 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.692753651170 -312.734093702525 -0.041340051355 -312.789118372760 -0.055024670234 -312.794714124444 -0.005595751684 -312.795495550830 -0.000781426386 -312.795761350908 -0.000265800077 -312.795807248311 -0.000045897404 -312.795834753104 -0.000027504792 -312.795847990256 -0.000013237153 -312.795850644299 -0.000002654042 -312.795871357891 -0.000020713592 -312.795871520002 -0.000000162112 -312.795871529411 -0.000000009409 -312.795871532100 -0.000000002689 -312.795871532864 -0.000000000764 -312.795871533049 -0.000000000185 -312.795871533141 -0.000000000092 -312.795871533186 -0.000000000044 -312.795871533202 -0.000000000016 -312.795871533205 -0.000000000003 -312.795871533 20 1.0164 3.089786237877e+02 -1.433882998789e+03 4.561161299411e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221148688 LenY= 3221112147 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. 1.0164 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.689838441601 -312.731952321156 -0.042113879556 -312.789541670208 -0.057589349052 -312.795303060221 -0.005761390012 -312.796140131273 -0.000837071053 -312.796415894206 -0.000275762933 -312.796463055500 -0.000047161294 -312.796490885843 -0.000027830343 -312.796504615607 -0.000013729763 -312.796507436979 -0.000002821372 -312.796529437099 -0.000022000120 -312.796529600468 -0.000000163369 -312.796529610488 -0.000000010020 -312.796529613542 -0.000000003054 -312.796529614481 -0.000000000939 -312.796529614713 -0.000000000232 -312.796529614827 -0.000000000114 -312.796529614884 -0.000000000056 -312.796529614904 -0.000000000020 -312.796529614906 -0.000000000003 -312.796529615 20 1.0166 3.089663284592e+02 -1.432961890781e+03 4.556615388996e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221148688 LenY= 3221112147 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. 1.0166 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.685775047489 -312.728747480625 -0.042972433136 -312.789766563879 -0.061019083254 -312.795715355935 -0.005948792056 -312.796636144424 -0.000920788490 -312.796926450599 -0.000290306175 -312.796975099545 -0.000048648947 -312.797003399739 -0.000028300194 -312.797017834502 -0.000014434763 -312.797020890611 -0.000003056109 -312.797043141918 -0.000022251307 -312.797043315699 -0.000000173781 -312.797043325249 -0.000000009550 -312.797043328464 -0.000000003215 -312.797043329344 -0.000000000881 -312.797043329607 -0.000000000263 -312.797043329745 -0.000000000138 -312.797043329809 -0.000000000063 -312.797043329828 -0.000000000019 -312.797043329831 -0.000000000004 -312.797043330 20 1.0167 3.089579212911e+02 -1.432026729196e+03 4.551986673520e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221148688 LenY= 3221112147 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. 1.0167 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.682729022125 -312.726292686320 -0.043563664195 -312.789958404875 -0.063665718555 -312.796115691296 -0.006157286421 -312.797109798094 -0.000994106799 -312.797412101997 -0.000302303903 -312.797462146399 -0.000050044402 -312.797490878001 -0.000028731601 -312.797505923896 -0.000015045895 -312.797509199622 -0.000003275726 -312.797532116957 -0.000022917334 -312.797532305401 -0.000000188444 -312.797532316788 -0.000000011387 -312.797532320418 -0.000000003630 -312.797532321453 -0.000000001035 -312.797532321735 -0.000000000282 -312.797532321889 -0.000000000153 -312.797532321963 -0.000000000074 -312.797532321983 -0.000000000020 -312.797532321989 -0.000000000006 -312.797532322 20 1.0168 3.089494901024e+02 -1.431129903090e+03 4.547557990949e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221148688 LenY= 3221112147 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. 1.0168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.681427077922 -312.725281477913 -0.043854399991 -312.790248561245 -0.064967083331 -312.796545631059 -0.006297069814 -312.797573457796 -0.001027826737 -312.797880201679 -0.000306743883 -312.797930968903 -0.000050767224 -312.797959934277 -0.000028965374 -312.797975239990 -0.000015305713 -312.797978643622 -0.000003403632 -312.798002115177 -0.000023471555 -312.798002318297 -0.000000203121 -312.798002330091 -0.000000011793 -312.798002333660 -0.000000003570 -312.798002334650 -0.000000000990 -312.798002334933 -0.000000000283 -312.798002335088 -0.000000000155 -312.798002335149 -0.000000000062 -312.798002335161 -0.000000000012 -312.798002335162 -0.000000000001 -312.798002335 20 1.0170 3.089370416495e+02 -1.430295846213e+03 4.543462922733e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221148688 LenY= 3221112147 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. 1.0170 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.677031665137 -312.721428322736 -0.044396657599 -312.790151537318 -0.068723214582 -312.796763142761 -0.006611605443 -312.797914382254 -0.001151239493 -312.798238458081 -0.000324075827 -312.798290962178 -0.000052504097 -312.798320504634 -0.000029542456 -312.798336663016 -0.000016158382 -312.798340389249 -0.000003726233 -312.798364707981 -0.000024318732 -312.798364890765 -0.000000182784 -312.798364901503 -0.000000010738 -312.798364905255 -0.000000003752 -312.798364906341 -0.000000001086 -312.798364906690 -0.000000000349 -312.798364906891 -0.000000000201 -312.798364906979 -0.000000000088 -312.798364907002 -0.000000000023 -312.798364907007 -0.000000000004 -312.798364907 20 1.0171 3.089351733961e+02 -1.429419182007e+03 4.539092240411e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221148688 LenY= 3221112147 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. 1.0171 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.676267437538 -312.720851129168 -0.044583691629 -312.790349904108 -0.069498774940 -312.797026725262 -0.006676821154 -312.798193038834 -0.001166313573 -312.798519354164 -0.000326315330 -312.798572499807 -0.000053145643 -312.798602212770 -0.000029712963 -312.798618506891 -0.000016294122 -312.798622342558 -0.000003835667 -312.798649604824 -0.000027262265 -312.798649788757 -0.000000183934 -312.798649799358 -0.000000010601 -312.798649803123 -0.000000003765 -312.798649804206 -0.000000001082 -312.798649804549 -0.000000000344 -312.798649804737 -0.000000000188 -312.798649804827 -0.000000000090 -312.798649804850 -0.000000000023 -312.798649804856 -0.000000000005 -312.798649805 20 1.0172 3.089244960929e+02 -1.428621342454e+03 4.535165261050e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221148688 LenY= 3221112147 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. 1.0172 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 91.819 -9.631 95.266 -0.952 1.793 79.044 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C H H C C H H H H H H C H H H C H H H 13 13 13 13 1 1 13 13 1 1 1 1 1 1 13 1 1 1 13 1 1 1 0.01960 -0.05983 -0.47507 0.00332 0.00087 0.00217 -0.01746 -0.04537 -0.00024 -0.00109 -0.00724 -0.00183 0.00083 -0.00232 -0.02493 0.00326 0.00126 0.00311 0.19972 -0.01383 -0.01383 -0.01374 11.01453 -33.63063 -267.03561 1.86396 1.94803 4.85105 -9.81667 -25.50401 -0.53833 -2.44533 -16.18867 -4.10010 1.85118 -5.19470 -14.01160 7.27555 2.80635 6.95741 112.26229 -30.90466 -30.91524 -30.71497 3.93026 -12.00024 -95.28495 0.66511 0.69510 1.73098 -3.50283 -9.10046 -0.19209 -0.87256 -5.77652 -1.46302 0.66055 -1.85360 -4.99969 2.59610 1.00138 2.48258 40.05797 -11.02755 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-42.482 16.399 26.084 -39.713 15.33 24.383 3 C 13 0.3705 0.9285 -0.0266 -0.0841 0.062 0.9945 0.925 -0.3662 0.101 -0.0107 0.0041 0.0066 -1.439 0.549 0.89 -0.514 0.196 0.318 -0.48 0.183 0.297 4 C 13 -0.3686 0.8383 -0.4016 0.3177 0.5196 0.7931 0.8736 0.1648 -0.4579 -0.0105 0.0021 0.0084 -5.611 1.126 4.486 -2.002 0.402 1.601 -1.872 0.375 1.496 5 H 1 -0.1402 0.7409 0.6568 -0.0602 -0.6685 0.7413 0.9883 0.0644 0.1384 -0.0099 0.0012 0.0087 -5.29 0.663 4.627 -1.888 0.237 1.651 -1.765 0.221 1.543 6 H 1 0.9706 0.2407 0.0058 -0.2152 0.8781 -0.4274 -0.108 0.4136 0.904 -0.0813 0.0376 0.0437 -10.906 5.045 5.861 -3.891 1.8 2.091 -3.638 1.683 1.955 7 C 13 0.4695 0.846 0.2527 0.8238 -0.5227 0.2193 -0.3176 -0.1053 0.9424 -0.0774 0.0373 0.0401 -10.387 5.002 5.384 -3.706 1.785 1.921 -3.465 1.669 1.796 8 C 13 0.3622 0.8173 -0.448 0.2749 0.3657 0.8892 0.8906 -0.4452 -0.0922 -0.0078 0.0037 0.004 -4.142 2.0 2.142 -1.478 0.714 0.764 -1.382 0.667 0.714 9 H 1 0.3569 0.9342 0.0018 0.8978 -0.3435 0.2757 -0.2582 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