Gaussian 16 19-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 23 23 (5D, 7F) def2SVP 132.1177 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;7;9;11;12;13;14;18;19;20;21;22;23/rA:23nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0623,-.2255,.072;1.0003,-1.345,.2149;.6528,.7855,1.001;.5775,.3128,-1.1044;1.7734,-.3083,1.1017;1.6958,-.7654,-1.0535;.8229,-2.3957,.4812;1.3512,1.3674,-.2667;.2203,1.3247,1.8551;2.463,.2678,-.1565;2.2905,-.567,2.0316;2.1372,-1.3167,-1.8937;1.5331,2.4211,-.514;3.5372,.4708,-.2388;-1.9818,-.5699,.2207;-2.592,.6923,-.3016;-3.7661,-.1268,-.01;-1.9394,-1.4465,-.4268;-1.9596,-.7596,1.2952;-2.3316,.8914,-1.3493;-2.4171,1.5683,.3343;-4.2402,-.7125,-.799;-4.3231,.0124,.9184; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9542765.1.houk_pod_xgold.q/Gau-32643.inp" -scrdir="/work/9542765.1.houk_pod_xgold.q/" nproc=12 mem=24GB #p uwb97xd guess=(mix,always) def2svp irc=(LQA,calcfc,maxpoints=25) 1/10=4,18=10,26=3,38=1,42=25,44=3,45=2,172=1/1,23 2/12=2,17=6,18=5,29=1,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/10=4,18=10,26=3,42=25,44=3,45=2/23(2) 2/29=1/2 99/5=20/99 2/29=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 7/10=1,25=1/1,2,3,16 1/18=10,26=3,42=25,44=3,45=2/23(-8) 2/29=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/5=20,9=1/99 B-TS-cubene-fo_tight_redo_irc 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 12 12 12 12 12 12 1 12 1 12 1 1 1 1 12 12 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 0 1 0 1 1 1 1 0 0 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Maximum points per path 25 Step size 0.100 bohr Integration scheme LQA Initial Hessian CalcFC Hessian evaluation All updating Hessian updating method Bofill 0.10000e-02 0.10000e-05 F 23 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. -10.30459 -10.30434 -10.30381 -10.29975 -10.29936 -10.27215 -1.06753 -0.92967 -0.83522 -0.82254 -0.81277 -0.72162 -0.68616 -0.64923 -0.64544 -0.60989 -0.59574 -0.58339 -0.53813 -0.53380 -0.53009 -0.52841 -0.52280 -0.47454 -0.45827 -0.44152 -0.42715 -0.39692 -0.36837 -0.35946 -0.35014 -0.34294 -0.33761 -0.22693 0.01648 0.12842 0.13909 0.14752 0.15274 0.16170 0.16959 0.18887 0.20018 0.20485 0.20918 0.21575 0.22073 0.23008 0.23612 0.25043 0.26251 0.26977 0.27853 0.28684 0.29675 0.35510 0.37284 0.38617 0.38826 0.43615 0.44880 0.44929 0.47332 0.48757 0.49507 0.52177 0.53355 0.54761 0.55568 0.56489 0.57595 0.59069 0.60203 0.62626 0.64036 0.64367 0.65034 0.66835 0.67868 0.68976 0.70082 0.71419 0.72302 0.73903 0.74380 0.74714 0.75375 0.76202 0.76418 0.76619 0.76919 0.78102 0.78231 0.78771 0.79678 0.80606 0.81445 0.82107 0.85770 0.86212 0.87384 0.87968 0.90772 0.97092 0.98327 1.01059 1.04180 1.10325 1.10666 1.11942 1.13903 1.15203 1.17187 1.19545 1.20995 1.27292 1.35820 1.41670 1.44683 1.46884 1.52166 1.57278 1.60378 1.62295 1.63303 1.64073 1.64788 1.67259 1.69442 1.71751 1.71978 1.73016 1.75523 1.76143 1.76950 1.77398 1.78971 1.79870 1.81034 1.82027 1.82847 1.83355 1.83827 1.87478 1.88045 1.88810 1.89160 1.90965 1.93878 1.94468 1.96989 1.97593 2.02936 2.03749 2.04187 2.09095 2.10611 2.11279 2.12287 2.15999 2.16363 2.18135 2.19212 2.20411 2.21118 2.24037 2.25084 2.25329 2.27305 2.28400 2.29012 2.31786 2.32404 2.33970 2.35078 2.37511 2.40773 2.42359 2.44885 2.48359 2.52458 2.54518 2.56181 2.57671 2.62283 2.62956 2.64451 2.69647 2.73362 2.74515 2.75804 2.77056 2.80330 2.87806 2.91138 2.92306 2.93226 2.95222 2.97937 2.99581 3.01700 3.03302 3.05040 3.08415 3.09446 3.10819 3.22183 3.25828 3.57852 -10.32378 -10.30935 -10.30733 -10.30617 -10.30482 -10.30433 -10.30398 -10.30002 -10.29990 -10.29965 -10.27891 -1.06952 -0.92301 -0.83646 -0.82115 -0.81796 -0.71683 -0.67934 -0.65030 -0.64629 -0.61142 -0.59690 -0.58124 -0.53542 -0.53471 -0.53071 -0.52873 -0.52340 -0.47171 -0.45401 -0.44000 -0.42084 -0.41295 -0.36858 -0.36058 -0.35318 -0.34686 -0.32738 -0.24470 0.02340 0.12787 0.13784 0.14763 0.15258 0.16298 0.16977 0.18877 0.20187 0.20464 0.20946 0.21618 0.22143 0.23473 0.23783 0.25073 0.26209 0.27175 0.27606 0.28756 0.29515 0.35872 0.37192 0.38540 0.38762 0.43226 0.44494 0.45092 0.47378 0.48729 0.49562 0.52089 0.53092 0.54866 0.55746 0.56431 0.57851 0.58444 0.60641 0.62862 0.63931 0.64307 0.65034 0.66912 0.67721 0.68882 0.70150 0.71728 0.72312 0.73926 0.74545 0.74730 0.75306 0.76363 0.76611 0.76804 0.76848 0.78143 0.78278 0.78815 0.79694 0.80650 0.81469 0.82091 0.85839 0.86254 0.87201 0.87949 0.90594 0.96962 0.98472 1.01178 1.04521 1.09963 1.10701 1.11912 1.13939 1.15104 1.17429 1.19419 1.20902 1.27176 1.36472 1.41808 1.45019 1.46565 1.51790 1.57458 1.60321 1.62234 1.63233 1.64010 1.64723 1.67187 1.69503 1.71647 1.71959 1.72941 1.75594 1.76187 1.77159 1.77743 1.78934 1.79808 1.81033 1.82137 1.82930 1.83432 1.83968 1.87511 1.87946 1.88790 1.89133 1.91268 1.93773 1.94441 1.97094 1.97502 2.02887 2.03724 2.04118 2.09137 2.10484 2.11184 2.12196 2.15656 2.16307 2.17942 2.20084 2.20440 2.21175 2.23869 2.25033 2.25412 2.27213 2.28375 2.28882 2.31563 2.32506 2.33816 2.34808 2.37973 2.41350 2.42350 2.45416 2.48660 2.52241 2.54602 2.55903 2.57374 2.61939 2.62932 2.64349 2.69455 2.73221 2.74712 2.75814 2.77329 2.80293 2.88185 2.90830 2.92333 2.93369 2.95237 2.97817 2.99472 3.01497 3.03423 3.04839 3.08403 3.09640 3.10989 3.22116 3.26183 3.57728 -0.2126 -0.4734 1.5767 1.6599 -62.3161 -64.9588 -66.7419 0.2694 0.1958 1.5515 2.3562 -0.2866 -2.0696 0.2694 0.1958 1.5515 4.6162 -0.0452 10.0265 0.5816 -1.9114 1.2776 -3.5108 -2.9151 0.4095 -3.0350 -1668.8571 -342.5891 -300.0773 18.5551 -7.6091 0.0473 1.4971 4.0644 5.7237 -345.4755 -311.1233 -107.0092 10.2138 0.1023 -4.0095 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;7;9;11;12;13;14;18;19;20;21;22;23/rA:23nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2108,-.3184,.0889;.9841,-1.3163,.255;.5433,.7452,.9623;.521,.2614,-1.141;1.7242,-.2599,1.1303;1.6868,-.741,-1.0182;.8731,-2.3813,.4955;1.2437,1.3359,-.3062;.0887,1.3349,1.7688;2.4225,.3218,-.1363;2.2301,-.4758,2.0776;2.1479,-1.333,-1.8174;1.3487,2.4023,-.54;3.4871,.576,-.2141;-1.6661,-.6852,.1837;-2.5922,.5203,-.0737;-4.0355,.1616,-.1018;-1.8717,-1.4758,-.557;-1.8792,-1.1255,1.1765;-2.2901,.9604,-1.0381;-2.3969,1.2838,.6967;-4.4443,-.4143,-.9366;-4.6866,.3436,.7566; 0.000000 1.565558 0.000000 1.569291 2.223535 0.000000 1.544170 2.156963 2.158397 0.000000 2.198248 1.558792 1.559862 2.622728 0.000000 2.237228 1.563967 2.727464 1.542399 2.202090 0.000000 2.365562 1.097518 3.178335 3.128340 2.372283 2.375781 0.000000 2.237934 2.723336 1.564868 1.540675 2.200349 2.239860 3.820770 0.000000 2.375935 3.181493 1.097640 3.131505 2.371982 3.825043 4.005876 2.374812 0.000000 2.719343 2.214866 2.217598 2.151473 1.558979 1.564832 3.179154 1.564278 3.178445 0.000000 3.152426 2.362374 2.362241 3.718097 1.095374 3.154321 2.824088 3.152506 2.821365 2.361057 0.000000 3.197932 2.376915 3.823654 2.376206 3.165411 1.096202 2.841449 3.197528 4.921238 2.374804 3.989005 0.000000 3.198377 3.820053 2.377350 2.372676 3.165244 3.197409 4.917501 1.096737 2.838572 2.375826 3.989064 4.027734 0.000000 3.816576 3.172714 3.174734 3.123438 2.369430 2.371120 4.010315 2.370458 4.007176 1.097295 2.817520 2.829812 2.831010 0.000000 1.503841 2.725225 2.744743 2.726633 3.545631 3.562291 3.069516 3.576555 3.110056 4.222960 4.337232 4.355573 4.375517 5.320222 0.000000 2.530034 4.033699 3.309867 3.301280 4.548649 4.559940 4.555426 3.928526 3.353410 5.019043 5.373584 5.379967 4.392026 6.081213 1.541757 0.000000 3.859480 5.244789 4.736926 4.674642 5.905157 5.865143 5.560408 5.412107 4.678101 6.460136 6.664442 6.588817 5.848283 7.534908 2.532321 1.487497 0.000000 2.125005 2.973274 3.615744 3.014041 4.154093 3.662771 3.076002 4.204129 4.141589 4.674307 4.976592 4.215055 5.040961 5.748470 1.102769 2.176538 2.751479 0.000000 2.148932 3.013945 3.068187 3.613238 3.706247 4.204897 3.100995 4.243755 3.205771 4.724727 4.256881 5.022369 5.080442 5.798842 1.106744 2.186278 2.817830 1.768533 0.000000 2.688636 4.192259 3.475033 2.898490 4.722909 4.325558 4.850213 3.628207 3.698268 4.840382 5.674721 5.055925 3.945572 5.848285 2.142390 1.102298 2.135757 2.518255 3.069827 0.000000 2.777717 4.287949 3.000928 3.596798 4.422138 4.870089 4.915976 3.776589 2.707436 4.984615 5.139366 5.815825 4.100009 5.996065 2.161948 1.102058 2.140521 3.076235 2.510537 1.767924 0.000000 4.357031 5.630340 5.461374 5.015264 6.507473 6.140352 5.847655 5.984471 5.561202 6.952390 7.323778 6.713965 6.453621 8.025606 3.007792 2.246883 1.093534 2.808762 3.398614 2.557514 3.121394 0.000000 4.573477 5.929811 5.249256 5.543167 6.449976 6.704200 6.197042 6.105889 4.980937 7.164958 7.089225 7.493114 6.507171 8.234402 3.241857 2.259848 1.092613 3.599916 3.196182 3.056906 2.475847 1.870931 0.000000 3.0807372 0.7828280 0.7626678 Grimme-D2 -0.0149563092 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= 225 225 225 225 225 MxSgAt= 23 MxSgA2= 23. 0 forward 132.1177 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;7;9;11;12;13;14;18;19;20;21;22;23/rA:23nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0623,-.2255,.072;1.0003,-1.345,.2149;.6528,.7855,1.001;.5775,.3128,-1.1044;1.7734,-.3083,1.1017;1.6958,-.7654,-1.0535;.8229,-2.3957,.4812;1.3512,1.3674,-.2667;.2203,1.3247,1.8551;2.463,.2678,-.1565;2.2905,-.567,2.0316;2.1372,-1.3167,-1.8937;1.5331,2.4211,-.514;3.5372,.4708,-.2388;-1.9818,-.5699,.2207;-2.592,.6923,-.3016;-3.7661,-.1268,-.01;-1.9394,-1.4465,-.4268;-1.9596,-.7596,1.2952;-2.3316,.8914,-1.3493;-2.4171,1.5683,.3343;-4.2402,-.7125,-.799;-4.3231,.0124,.9184; 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;7;9;11;12;13;14;18;19;20;21;22;23/rA:23nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0623,-.2255,.072;1.0003,-1.345,.2149;.6528,.7855,1.001;.5775,.3128,-1.1044;1.7734,-.3082,1.1016;1.6958,-.7654,-1.0535;.8229,-2.3957,.4812;1.3512,1.3674,-.2667;.2203,1.3247,1.8551;2.463,.2678,-.1565;2.2905,-.567,2.0316;2.1372,-1.3167,-1.8937;1.5331,2.4212,-.514;3.5372,.4708,-.2388;-1.9818,-.57,.2207;-2.5921,.6923,-.3016;-3.7661,-.1268,-.01;-1.9394,-1.4465,-.4268;-1.9596,-.7596,1.2952;-2.3316,.8914,-1.3493;-2.4171,1.5683,.3343;-4.2402,-.7125,-.799;-4.3231,.0124,.9184; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0149605176 1 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;7;9;11;12;13;14;18;19;20;21;22;23/rA:23nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0891,-.2233,.078;.9549,-1.3514,.2255;.6066,.785,1.0137;.53,.3081,-1.0899;1.7264,-.3115,1.1122;1.6496,-.7708,-1.0415;.777,-2.4008,.4971;1.3045,1.365,-.2536;.1744,1.3194,1.871;2.4157,.2641,-.145;2.2407,-.5712,2.0431;2.0908,-1.32,-1.8837;1.4869,2.4184,-.5039;3.4898,.4667,-.2265;-2.0618,-.5777,.2341;-2.6358,.6941,-.2921;-3.7983,-.1368,.0047;-1.9668,-1.4457,-.4189;-1.9891,-.7579,1.3079;-2.3723,.8904,-1.3392;-2.4607,1.5684,.3451;-4.2817,-.7123,-.787;-4.364,.0108,.9274; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0149659842 2 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;7;9;11;12;13;14;18;19;20;21;22;23/rA:23nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0691,-.2172,.0715;.9553,-1.3547,.2243;.6061,.7883,1.0149;.5281,.3066,-1.0865;1.7252,-.3112,1.1108;1.6492,-.773,-1.0411;.7771,-2.4024,.5017;1.3037,1.3662,-.2519;.1745,1.3174,1.8757;2.4142,.2639,-.1451;2.2358,-.5721,2.0428;2.0899,-1.3197,-1.8856;1.4862,2.4191,-.5056;3.488,.4661,-.2259;-2.0952,-.5819,.2359;-2.6331,.6993,-.2943;-3.7853,-.1434,.0079;-1.9482,-1.439,-.422;-1.9727,-.7516,1.3071;-2.3675,.8929,-1.3408;-2.4586,1.5722,.3443;-4.2778,-.7084,-.7866;-4.3595,.0128,.9246; 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def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0133400598 25 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;7;9;11;12;13;14;18;19;20;21;22;23/rA:23nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.1092,-.2144,.0338;1.1113,-1.3653,.1977;.7137,.8144,.9986;.7063,.3087,-1.0931;1.8328,-.2919,1.0991;1.8188,-.7737,-1.054;.9279,-2.4072,.4841;1.4239,1.4017,-.2547;.2482,1.3198,1.8527;2.5318,.2902,-.1394;2.3318,-.5467,2.0384;2.2887,-1.2918,-1.8989;1.6093,2.4486,-.5239;3.6024,.5068,-.202;-2.7176,-.7168,.3091;-2.7927,.6691,-.2566;-4.058,-.0996,.0035;-2.3527,-1.5118,-.3453;-2.4257,-.8326,1.3545;-2.4657,.8106,-1.2895;-2.5491,1.5056,.4039;-4.6158,-.4801,-.8562;-4.6897,.2104,.8405; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0149521598 1 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;7;9;11;12;13;14;18;19;20;21;22;23/rA:23nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.1273,-.2347,.0893;.9538,-1.3456,.2277;.6072,.7791,1.0116;.5331,.3104,-1.0955;1.7285,-.312,1.1144;1.6502,-.767,-1.0421;.7771,-2.3977,.4887;1.306,1.3628,-.2564;.1744,1.323,1.8625;2.4184,.2644,-.1448;2.2485,-.5698,2.0434;2.0917,-1.3205,-1.8803;1.4874,2.4169,-.5008;3.4928,.4678,-.2277;-1.9936,-.5692,.2306;-2.6401,.6834,-.2877;-3.8257,-.1239,-.0014;-2.0039,-1.4543,-.4113;-2.022,-.7683,1.3058;-2.3828,.8854,-1.336;-2.4655,1.5612,.3469;-4.2906,-.7196,-.7877;-4.374,.0069,.9327; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0149499976 2 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;7;9;11;12;13;14;18;19;20;21;22;23/rA:23nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.1457,-.2401,.0944;.9531,-1.343,.2286;.6072,.7763,1.0105;.5342,.3113,-1.0978;1.7293,-.3122,1.1154;1.6504,-.7651,-1.0423;.7775,-2.3963,.4847;1.3066,1.3616,-.2577;.1748,1.3247,1.8587;2.4197,.2646,-.1447;2.2516,-.5692,2.0435;2.0916,-1.3209,-1.8788;1.4871,2.4162,-.4992;3.4943,.4682,-.2281;-1.959,-.5648,.2288;-2.6419,.6777,-.2852;-3.8399,-.1173,-.0045;-2.0203,-1.4559,-.4068;-2.0369,-.7723,1.3027;-2.3885,.8829,-1.3343;-2.4684,1.5577,.3476;-4.2955,-.7232,-.7878;-4.3794,.0048,.9352; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0149512227 3 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;7;9;11;12;13;14;18;19;20;21;22;23/rA:23nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.1635,-.2452,.0988;.952,-1.3404,.2296;.6068,.7735,1.0095;.5348,.312,-1.0997;1.7301,-.3124,1.1162;1.6505,-.7631,-1.0422;.7785,-2.395,.481;1.3071,1.3601,-.2589;.1757,1.3265,1.8551;2.4211,.2648,-.1446;2.2538,-.5688,2.0436;2.0908,-1.3215,-1.8772;1.4861,2.4155,-.4976;3.4958,.4687,-.2282;-1.924,-.5603,.2271;-2.6431,.6711,-.2825;-3.8544,-.1104,-.0077;-2.0322,-1.454,-.4015;-2.0479,-.7748,1.2971;-2.3949,.8806,-1.3324;-2.4721,1.5542,.348;-4.3007,-.727,-.7877;-4.3851,.0024,.9377; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0149567391 4 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;7;9;11;12;13;14;18;19;20;21;22;23/rA:23nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.1805,-.25,.1027;.9504,-1.3378,.2306;.6061,.7706,1.0084;.5349,.3125,-1.1013;1.7307,-.3125,1.1168;1.6504,-.761,-1.0419;.7802,-2.394,.4775;1.3075,1.3583,-.26;.1771,1.3285,1.8517;2.4227,.265,-.1444;2.2554,-.5686,2.0439;2.0894,-1.3224,-1.8754;1.4845,2.4146,-.4959;3.4975,.469,-.2282;-1.889,-.5555,.2254;-2.644,.6638,-.2794;-3.8691,-.103,-.0112;-2.0386,-1.4501,-.396;-2.0538,-.7761,1.2901;-2.402,.8784,-1.3303;-2.4764,1.5506,.348;-4.3063,-.7311,-.7872;-4.391,-.0006,.9402; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0149675698 5 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;7;9;11;12;13;14;18;19;20;21;22;23/rA:23nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.1967,-.2544,.1061;.9483,-1.335,.2316;.605,.7674,1.0071;.5344,.3127,-1.1026;1.7311,-.3126,1.1174;1.6501,-.7586,-1.0414;.7825,-2.393,.4741;1.3078,1.3561,-.2611;.179,1.3305,1.8485;2.4245,.2652,-.1443;2.2561,-.5685,2.0443;2.0873,-1.3234,-1.8735;1.482,2.4135,-.494;3.4993,.4694,-.228;-1.8539,-.5504,.2236;-2.6446,.6556,-.2759;-3.884,-.0949,-.015;-2.0388,-1.4448,-.3909;-2.0539,-.7765,1.2823;-2.4096,.876,-1.3278;-2.4813,1.5467,.3478;-4.3119,-.7356,-.7862;-4.397,-.0044,.9427; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0149846848 6 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;7;9;11;12;13;14;18;19;20;21;22;23/rA:23nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2113,-.2582,.109;.9457,-1.3321,.2326;.6035,.7639,1.0056;.5332,.3127,-1.1037;1.7314,-.3127,1.1179;1.6495,-.756,-1.0405;.7853,-2.392,.4707;1.3078,1.3535,-.2622;.1813,1.3325,1.8453;2.4264,.2655,-.144;2.256,-.5687,2.045;2.0843,-1.3246,-1.8714;1.4788,2.4122,-.4919;3.5012,.4698,-.2277;-1.8191,-.5451,.2217;-2.6448,.6465,-.272;-3.8992,-.086,-.019;-2.0319,-1.4387,-.3864;-2.0473,-.7763,1.2746;-2.4178,.8732,-1.3248;-2.4869,1.5422,.3475;-4.3177,-.7405,-.7844;-4.4031,-.0089,.9451; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0150090349 7 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;7;9;11;12;13;14;18;19;20;21;22;23/rA:23nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2234,-.2611,.1113;.9425,-1.3291,.2336;.6015,.7602,1.0039;.5314,.3125,-1.1046;1.7314,-.3128,1.1183;1.6484,-.7532,-1.0394;.7881,-2.3909,.4674;1.3075,1.3505,-.2632;.1836,1.3345,1.842;2.4285,.2657,-.1437;2.2548,-.5693,2.0459;2.0803,-1.3261,-1.8688;1.4745,2.4105,-.4896;3.5034,.4702,-.2273;-1.785,-.5398,.2199;-2.6447,.6361,-.2676;-3.9152,-.0759,-.0236;-2.0175,-1.4326,-.3829;-2.0334,-.776,1.2675;-2.4262,.8695,-1.3211;-2.4928,1.5366,.3474;-4.3239,-.7458,-.7819;-4.4094,-.0142,.9473; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0150412583 8 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;7;9;11;12;13;14;18;19;20;21;22;23/rA:23nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.231,-.2625,.1129;.9387,-1.3258,.2347;.5993,.7562,1.0019;.5289,.3122,-1.1055;1.7311,-.3129,1.1187;1.6469,-.7501,-1.0379;.7903,-2.3895,.4639;1.3068,1.3469,-.2643;.1855,1.336,1.8382;2.4309,.2659,-.1432;2.2522,-.5702,2.0474;2.0752,-1.3279,-1.8658;1.4691,2.4084,-.4869;3.5057,.4707,-.2269;-1.7526,-.5349,.2182;-2.6442,.6241,-.2623;-3.9325,-.0641,-.0289;-1.9951,-1.4275,-.3808;-2.0117,-.7764,1.262;-2.4346,.8641,-1.3166;-2.4989,1.5293,.348;-4.3307,-.7512,-.7786;-4.4163,-.02,.9491; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0150800690 9 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;7;9;11;12;13;14;18;19;20;21;22;23/rA:23nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2319,-.2615,.1132;.9346,-1.3224,.2357;.597,.7524,.9998;.5261,.312,-1.1068;1.7305,-.3131,1.1193;1.6448,-.7471,-1.0361;.79,-2.3875,.4605;1.3058,1.343,-.2653;.1858,1.3369,1.8338;2.4332,.266,-.1424;2.2481,-.5716,2.0496;2.0691,-1.3302,-1.8622;1.4629,2.406,-.484;3.508,.4711,-.2266;-1.7238,-.5315,.217;-2.6435,.6098,-.256;-3.9519,-.0501,-.035;-1.9655,-1.4251,-.3803;-1.9831,-.7796,1.259;-2.4415,.856,-1.3105;-2.5039,1.5193,.35;-4.3391,-.7556,-.7747;-4.4246,-.0252,.95; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0151189109 10 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;7;9;11;12;13;14;18;19;20;21;22;23/rA:23nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2263,-.2575,.1122;.9311,-1.3191,.2365;.5957,.7499,.998;.5241,.3125,-1.1093;1.73,-.3133,1.1204;1.6426,-.7446,-1.0345;.7849,-2.3845,.4574;1.3048,1.3397,-.2664;.1831,1.3369,1.8291;2.4352,.2659,-.1415;2.2434,-.5734,2.0525;2.0637,-1.3328,-1.8584;1.4577,2.404,-.4811;3.5098,.4714,-.2266;-1.701,-.5319,.217;-2.6431,.5933,-.2484;-3.9733,-.0339,-.042;-1.9342,-1.4279,-.3807;-1.9527,-.7881,1.2594;-2.4443,.8444,-1.3026;-2.5054,1.5055,.3542;-4.3505,-.7557,-.7719;-4.4359,-.0262,.9487; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0151487657 11 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;7;9;11;12;13;14;18;19;20;21;22;23/rA:23nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2199,-.2519,.1099;.929,-1.3158,.2369;.5962,.7498,.9966;.5241,.3142,-1.113;1.7298,-.3134,1.1221;1.6414,-.7431,-1.0336;.7748,-2.3805,.4554;1.3051,1.3382,-.2677;.1786,1.3372,1.8248;2.4365,.2655,-.1403;2.2403,-.5747,2.0554;2.0619,-1.3351,-1.8551;1.4572,2.4031,-.4795;3.5109,.4711,-.2269;-1.6849,-.5384,.2189;-2.6431,.575,-.2396;-3.9951,-.0161,-.0494;-1.9064,-1.437,-.381;-1.9252,-.8032,1.2626;-2.4408,.83,-1.2925;-2.5014,1.4882,.3613;-4.3673,-.7459,-.773;-4.4527,-.0173,.9431; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0151576417 12 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;7;9;11;12;13;14;18;19;20;21;22;23/rA:23nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2161,-.247,.1072;.9281,-1.3121,.2366;.5977,.7524,.9955;.5261,.317,-1.117;1.7299,-.3126,1.1239;1.642,-.7425,-1.0336;.765,-2.3759,.4538;1.3077,1.3386,-.269;.1767,1.341,1.8212;2.4377,.2649,-.1392;2.2393,-.575,2.0575;2.0638,-1.3368,-1.8526;1.462,2.4034,-.4794;3.5122,.4697,-.2263;-1.6758,-.5512,.2221;-2.6437,.5566,-.2299;-4.0148,.002,-.0564;-1.8862,-1.4516,-.3806;-1.9044,-.8242,1.267;-2.4341,.8149,-1.2812;-2.4937,1.4681,.3719;-4.3923,-.7246,-.7797;-4.4781,.0035,.9328; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0151484105 13 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;7;9;11;12;13;14;18;19;20;21;22;23/rA:23nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2148,-.2448,.1053;.9285,-1.3083,.2358;.5988,.756,.9939;.5288,.3197,-1.1203;1.7301,-.3107,1.1249;1.644,-.7415,-1.034;.7594,-2.3712,.4531;1.3114,1.3396,-.2705;.1774,1.3468,1.8178;2.4396,.2647,-.1383;2.238,-.5739,2.0591;2.0672,-1.3375,-1.8511;1.4686,2.4041,-.4809;3.5144,.4682,-.2245;-1.6709,-.5672,.2255;-2.6447,.5393,-.2199;-4.0307,.019,-.0624;-1.8715,-1.4678,-.3809;-1.8886,-.8474,1.2711;-2.4261,.8015,-1.2688;-2.4847,1.4474,.3852;-4.4244,-.6912,-.7933;-4.512,.0384,.918; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0151212909 14 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;7;9;11;12;13;14;18;19;20;21;22;23/rA:23nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2136,-.2449,.1037;.9305,-1.3052,.2352;.5991,.7591,.9918;.5312,.3212,-1.1227;1.7306,-.3078,1.1253;1.6471,-.7401,-1.0341;.7608,-2.3679,.4524;1.3143,1.3404,-.2721;.1785,1.3528,1.8139;2.4422,.2657,-.1376;2.2373,-.5707,2.0603;2.0709,-1.3373,-1.85;1.4723,2.4049,-.4829;3.5172,.4687,-.2223;-1.6685,-.5839,.2283;-2.6448,.5233,-.2095;-4.0447,.0355,-.0676;-1.8684,-1.4834,-.3817;-1.8844,-.8716,1.2735;-2.4198,.7915,-1.256;-2.4765,1.4272,.4002;-4.4595,-.6506,-.812;-4.5506,.0827,.9011; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0151271078 15 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;7;9;11;12;13;14;18;19;20;21;22;23/rA:23nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2166,-.2484,.1037;.9334,-1.3027,.2354;.5974,.7597,.9894;.5317,.3201,-1.1237;1.7304,-.3047,1.1257;1.6497,-.7388,-1.0343;.7631,-2.3651,.4551;1.3134,1.3408,-.2744;.1754,1.3537,1.8109;2.4431,.2681,-.1372;2.2338,-.5669,2.0626;2.0744,-1.3361,-1.8495;1.4703,2.4051,-.487;3.5179,.4722,-.2209;-1.6652,-.598,.2291;-2.6458,.512,-.1998;-4.0498,.0487,-.071;-1.8318,-1.4927,-.3907;-1.8469,-.8908,1.275;-2.408,.7861,-1.2421;-2.4673,1.409,.4176;-4.4934,-.5957,-.8356;-4.5893,.1431,.8763; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0150687056 16 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;7;9;11;12;13;14;18;19;20;21;22;23/rA:23nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2096,-.2489,.1014;.9364,-1.3035,.236;.5963,.7616,.9888;.5323,.3197,-1.1264;1.7319,-.3015,1.1252;1.6524,-.7379,-1.0333;.7733,-2.3666,.455;1.3124,1.3415,-.2754;.1745,1.3573,1.8084;2.444,.2712,-.1376;2.238,-.5601,2.0616;2.0789,-1.3353,-1.8479;1.4661,2.4063,-.4886;3.5185,.4781,-.2204;-1.6628,-.6104,.2308;-2.6397,.5016,-.1909;-4.0619,.0609,-.0749;-1.8813,-1.5065,-.3875;-1.8959,-.9205,1.2727;-2.4028,.7847,-1.2314;-2.4599,1.3941,.4324;-4.5142,-.5622,-.8538;-4.6162,.1839,.8617; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0150684151 17 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;7;9;11;12;13;14;18;19;20;21;22;23/rA:23nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2141,-.2597,.1035;.9464,-1.3032,.2368;.5945,.7586,.9859;.5325,.3133,-1.1243;1.7354,-.2973,1.1255;1.6588,-.7365,-1.033;.7903,-2.3679,.4553;1.3078,1.3411,-.2782;.1714,1.3563,1.8042;2.4456,.2773,-.138;2.242,-.5523,2.0627;2.0871,-1.3335,-1.8466;1.4549,2.4066,-.492;3.5191,.4893,-.2214;-1.6701,-.6201,.2278;-2.6419,.5,-.1824;-4.0661,.0737,-.0778;-1.857,-1.5055,-.401;-1.8687,-.9278,1.2666;-2.4014,.7932,-1.2196;-2.4559,1.3839,.4511;-4.5314,-.5246,-.8683;-4.6376,.2204,.8451; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0151148912 18 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;7;9;11;12;13;14;18;19;20;21;22;23/rA:23nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.215,-.2651,.1007;.9471,-1.3054,.2395;.5853,.7562,.9845;.5278,.3085,-1.129;1.732,-.2931,1.1255;1.6594,-.7366,-1.0314;.7953,-2.3689,.4661;1.2971,1.3408,-.2811;.1565,1.3457,1.8051;2.4402,.2833,-.1383;2.2372,-.5445,2.0644;2.0932,-1.3315,-1.8441;1.4396,2.4063,-.4985;3.5123,.5012,-.2209;-1.6572,-.6308,.2268;-2.6323,.4992,-.1708;-4.059,.087,-.0812;-1.8471,-1.5097,-.4174;-1.8638,-.9597,1.2657;-2.3714,.8047,-1.2006;-2.4394,1.3742,.4745;-4.5221,-.4928,-.8837;-4.6383,.2523,.8305; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0151100996 19 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;7;9;11;12;13;14;18;19;20;21;22;23/rA:23nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2084,-.2736,.1013;.9568,-1.3069,.2408;.5825,.7556,.9817;.5282,.3014,-1.1279;1.7342,-.288,1.1263;1.6647,-.737,-1.0303;.8116,-2.3719,.4649;1.2902,1.341,-.284;.1479,1.3487,1.7973;2.4393,.2897,-.1386;2.2408,-.5332,2.0661;2.1005,-1.333,-1.8406;1.4221,2.4073,-.5029;3.51,.515,-.2215;-1.6693,-.6435,.2208;-2.6273,.4988,-.1597;-4.0635,.1026,-.0843;-1.8608,-1.5117,-.4338;-1.8616,-.9789,1.2515;-2.3711,.8241,-1.1843;-2.4328,1.3577,.5056;-4.523,-.4729,-.8929;-4.6535,.272,.8202; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0151089383 20 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;7;9;11;12;13;14;18;19;20;21;22;23/rA:23nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2185,-.2848,.0995;.9624,-1.3082,.2433;.5758,.7523,.9775;.5267,.2931,-1.1282;1.7341,-.2828,1.1266;1.6701,-.7366,-1.0279;.8299,-2.3752,.4669;1.283,1.3392,-.2881;.141,1.3501,1.7897;2.4384,.2961,-.1387;2.2441,-.5204,2.0667;2.1122,-1.3323,-1.8356;1.4099,2.4058,-.5093;3.5079,.5274,-.2213;-1.6622,-.6488,.2155;-2.6253,.5041,-.1449;-4.0576,.1123,-.088;-1.8612,-1.5038,-.454;-1.8808,-1.01,1.2416;-2.3603,.8507,-1.1604;-2.43,1.3468,.541;-4.515,-.4527,-.9036;-4.662,.2854,.8057; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0151520296 21 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;7;9;11;12;13;14;18;19;20;21;22;23/rA:23nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2075,-.2883,.0989;.9663,-1.3109,.2469;.5707,.7517,.9767;.5236,.2881,-1.133;1.7329,-.2783,1.127;1.6711,-.7384,-1.0264;.8377,-2.3756,.4798;1.2741,1.3389,-.2917;.131,1.3411,1.791;2.4335,.3008,-.1394;2.2403,-.5126,2.069;2.1172,-1.3321,-1.8329;1.3973,2.4047,-.5174;3.5019,.5365,-.2214;-1.669,-.659,.2109;-2.6161,.5071,-.1311;-4.0561,.1226,-.0929;-1.862,-1.4987,-.4809;-1.8708,-1.0287,1.2289;-2.3322,.8796,-1.1344;-2.4255,1.3354,.5745;-4.492,-.4499,-.9167;-4.6664,.2919,.797; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0151812133 22 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;7;9;11;12;13;14;18;19;20;21;22;23/rA:23nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2166,-.2983,.0978;.9703,-1.3115,.2487;.5624,.7496,.9725;.5225,.2798,-1.1314;1.7301,-.2733,1.1274;1.6744,-.7391,-1.0246;.8425,-2.3765,.4827;1.2652,1.3385,-.2954;.1189,1.3407,1.7852;2.4305,.3066,-.1392;2.2379,-.5036,2.0704;2.1216,-1.3333,-1.8303;1.3829,2.4051,-.5226;3.4979,.5466,-.2214;-1.6624,-.664,.2018;-2.6076,.5127,-.1178;-4.0458,.1323,-.0947;-1.8695,-1.4962,-.4981;-1.8694,-1.0534,1.214;-2.3273,.8999,-1.1135;-2.4107,1.3231,.6056;-4.4762,-.4424,-.9188;-4.6662,.2941,.7899; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0151869732 23 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;7;9;11;12;13;14;18;19;20;21;22;23/rA:23nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.207,-.3035,.0912;.9755,-1.3138,.2504;.5564,.7485,.9682;.5237,.2739,-1.1384;1.7281,-.2691,1.1293;1.6804,-.7406,-1.0218;.8549,-2.3801,.4831;1.259,1.3368,-.2993;.1061,1.3421,1.7745;2.4286,.3111,-.1372;2.2345,-.4933,2.0745;2.1338,-1.3361,-1.8232;1.3702,2.4034,-.5273;3.4952,.5574,-.2162;-1.6675,-.6705,.1992;-2.6073,.516,-.0988;-4.0461,.1423,-.0987;-1.8545,-1.482,-.5197;-1.885,-1.0846,1.2043;-2.3175,.9256,-1.0841;-2.4186,1.3117,.6413;-4.4671,-.434,-.9281;-4.68,.301,.7786; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0152103168 24 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;7;9;11;12;13;14;18;19;20;21;22;23/rA:23nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2165,-.311,.0936;.979,-1.3141,.2524;.5519,.7475,.9645;.5224,.2677,-1.1368;1.7267,-.2645,1.1291;1.6835,-.7401,-1.0206;.8659,-2.3805,.489;1.2538,1.3366,-.3038;.0992,1.3392,1.7706;2.4265,.3159,-.1373;2.2327,-.4838,2.0756;2.1444,-1.3332,-1.8195;1.3645,2.4021,-.5364;3.492,.5655,-.2143;-1.6643,-.6788,.1907;-2.5993,.5162,-.0874;-4.0423,.1518,-.1004;-1.8855,-1.4821,-.5425;-1.8689,-1.093,1.1852;-2.2932,.9573,-1.0583;-2.4145,1.2906,.6789;-4.4471,-.4312,-.9326;-4.6898,.3253,.7634; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0152353581 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= 225 225 225 225 225 MxSgAt= 23 MxSgA2= 23. 25 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;7;9;11;12;13;14;18;19;20;21;22;23/rA:23nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2108,-.3184,.0889;.9841,-1.3163,.255;.5433,.7452,.9623;.521,.2614,-1.141;1.7242,-.2599,1.1303;1.6868,-.741,-1.0182;.8731,-2.3813,.4955;1.2437,1.3359,-.3062;.0887,1.3349,1.7688;2.4225,.3218,-.1363;2.2301,-.4758,2.0776;2.1479,-1.333,-1.8174;1.3487,2.4023,-.54;3.4871,.576,-.2141;-1.6661,-.6852,.1837;-2.5922,.5203,-.0737;-4.0355,.1616,-.1018;-1.8717,-1.4758,-.557;-1.8792,-1.1255,1.1765;-2.2901,.9604,-1.0381;-2.3969,1.2838,.6967;-4.4443,-.4143,-.9366;-4.6866,.3436,.7566; 1 open 1 0 1 -425.473318930611 -425.511052991229 -0.037734060618 -425.558430299403 -0.047377308173 -425.564317570824 -0.005887271421 -425.565655965798 -0.001338394974 -425.566524991713 -0.000869025916 -425.566883528119 -0.000358536406 -425.567057597589 -0.000174069470 -425.567234837388 -0.000177239798 -425.567297059531 -0.000062222144 -425.567304519759 -0.000007460228 -425.567306450979 -0.000001931220 -425.567306846367 -0.000000395387 -425.567307303525 -0.000000457158 -425.567229212034 0.000078091491 -425.567230268907 -0.000001056873 -425.567230285844 -0.000000016937 -425.567230292866 -0.000000007022 -425.567230295374 -0.000000002509 -425.567230296661 -0.000000001287 -425.567230298045 -0.000000001384 -425.567230299228 -0.000000001182 -425.567230299893 -0.000000000666 -425.567230300111 -0.000000000217 -425.567230300155 -0.000000000044 -425.567230300153 0.000000000003 -425.567230300 26 0.4401 4.205871814375e+02 -2.165162501750e+03 7.283380749310e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221118989 LenY= 3221067923 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. 0.4401 Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6890 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1076129815. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.90D-14 1.39D-09 XBig12= 2.50D-01 1.50D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.90D-14 1.39D-09 XBig12= 2.51D-02 6.80D-02. 66 vectors produced by pass 2 Test12= 1.90D-14 1.39D-09 XBig12= 1.50D-03 7.84D-03. 66 vectors produced by pass 3 Test12= 1.90D-14 1.39D-09 XBig12= 3.02D-05 6.52D-04. 66 vectors produced by pass 4 Test12= 1.90D-14 1.39D-09 XBig12= 3.74D-07 6.83D-05. 66 vectors produced by pass 5 Test12= 1.90D-14 1.39D-09 XBig12= 5.23D-09 6.16D-06. 66 vectors produced by pass 6 Test12= 1.90D-14 1.39D-09 XBig12= 5.54D-11 9.29D-07. 46 vectors produced by pass 7 Test12= 1.90D-14 1.39D-09 XBig12= 4.81D-13 6.24D-08. 13 vectors produced by pass 8 Test12= 1.90D-14 1.39D-09 XBig12= 4.10D-15 5.78D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 521 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 189.147 6.300 112.758 -14.582 -2.800 117.649 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C C C C C H C H C H H H H C C C H H H H H H 13 13 13 13 13 13 1 13 1 13 1 1 1 1 13 13 13 1 1 1 1 1 1 0.21878 -0.02924 -0.02942 -0.22332 -0.00035 0.01094 0.00124 0.00981 0.00134 -0.03893 -0.00083 -0.00098 -0.00113 -0.00503 0.07004 0.00516 0.12389 0.00788 0.00665 0.00109 0.00079 -0.00529 -0.00493 122.97678 -16.43382 -16.53724 -125.52540 -0.19870 6.14752 2.77731 5.51232 2.99866 -21.88493 -1.85866 -2.20031 -2.52936 -11.23877 39.37135 2.90262 69.63784 17.61491 14.85399 2.43797 1.77094 -11.81991 -11.01172 43.88117 -5.86400 -5.90090 -44.79058 -0.07090 2.19359 0.99101 1.96693 1.07000 -7.80909 -0.66322 -0.78513 -0.90254 -4.01027 14.04868 1.03573 24.84851 6.28544 5.30027 0.86993 0.63192 -4.21764 -3.92925 41.02064 -5.48173 -5.51623 -41.87077 -0.06628 2.05059 0.92641 1.83871 1.00025 -7.30003 -0.61998 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-4.611 1.754 2.857 -1.645 0.626 1.019 -1.538 0.585 0.953 10 C 13 0.0509 -0.3445 0.9374 -0.1267 0.9288 0.3482 0.9906 0.1364 -0.0036 -0.0016 0.0 0.0016 -0.865 0.021 0.844 -0.309 0.008 0.301 -0.289 0.007 0.281 11 H 1 -0.6574 0.7013 0.2756 0.5763 0.2323 0.7835 0.4854 0.6739 -0.5569 -0.0099 0.0044 0.0055 -5.258 2.348 2.91 -1.876 0.838 1.038 -1.754 0.783 0.971 12 H 1 0.3978 0.867 0.3002 0.6352 -0.4963 0.5917 -0.662 0.0447 0.7481 -0.01 0.0045 0.0056 -5.36 2.379 2.982 -1.913 0.849 1.064 -1.788 0.793 0.995 13 H 1 0.9857 0.1168 0.1213 -0.0722 -0.3575 0.9311 -0.1521 0.9266 0.3439 -0.0046 0.0014 0.0032 -2.456 0.752 1.704 -0.876 0.268 0.608 -0.819 0.251 0.568 14 H 1 0.9798 0.1847 -0.0767 9.0E-4 0.3797 0.9251 -0.2 0.9065 -0.3719 -0.1851 0.0799 0.1052 -24.832 10.72 14.112 -8.861 3.825 5.036 -8.283 3.576 4.707 15 C 13 -0.1232 0.2514 0.96 0.7915 0.6084 -0.0578 -0.5986 0.7527 -0.2739 -0.0294 -0.0238 0.0532 -3.946 -3.19 7.135 -1.408 -1.138 2.546 -1.316 -1.064 2.38 16 C 13 0.7492 0.5196 -0.4108 0.1167 0.507 0.854 -0.652 0.6878 -0.3192 -0.2423 -0.238 0.4802 -32.508 -31.932 64.44 -11.6 -11.394 22.994 -10.844 -10.651 21.495 17 C 13 0.1957 0.5832 0.7884 0.6481 0.5265 -0.5503 0.736 -0.6186 0.2749 -0.0085 -0.002 0.0105 -4.54 -1.082 5.622 -1.62 -0.386 2.006 -1.515 -0.361 1.875 18 H 1 -0.2418 0.062 0.9683 0.5905 0.8013 0.0962 0.7699 -0.5951 0.2304 -0.0113 0.0019 0.0094 -6.034 1.038 4.996 -2.153 0.37 1.783 -2.013 0.346 1.666 19 H 1 0.9684 -0.2333 0.0884 0.1406 0.803 0.5792 -0.2061 -0.5485 0.8104 -0.0077 -0.001 0.0087 -4.088 -0.543 4.632 -1.459 -0.194 1.653 -1.364 -0.181 1.545 20 H 1 0.704 -0.1491 -0.6944 0.5432 -0.5168 0.6617 0.4575 0.843 0.2828 -0.0065 -0.0016 0.0082 -3.491 -0.867 4.358 -1.246 -0.31 1.555 -1.164 -0.289 1.454 21 H 1 0.7078 0.3391 -0.6197 -0.5531 0.8117 -0.1875 0.4394 0.4755 0.7621 -0.0319 -0.0023 0.0342 -17.026 -1.216 18.241 -6.075 -0.434 6.509 -5.679 -0.405 6.085 22 H 1 -8.36319199e-02 -1.86232186e-01 6.20316827e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 6 6 6 6 6 6 1 6 1 6 1 1 1 1 6 6 6 1 1 1 1 1 1 0.000000086 0.000000083 -0.000001215 -0.000000215 -0.000000411 -0.000006317 0.000001925 -0.000003202 0.000001209 -0.000001799 0.000002742 -0.000000417 0.000001547 -0.000004301 -0.000004272 -0.000002293 0.000002152 -0.000005631 -0.000000380 -0.000001977 -0.000008836 0.000000085 0.000000485 0.000001663 0.000003744 -0.000005560 0.000003108 -0.000000664 -0.000000536 -0.000003997 0.000003204 -0.000007020 -0.000005878 -0.000003985 0.000004834 -0.000007911 0.000000146 0.000000783 0.000004182 0.000000028 -0.000000834 -0.000005065 -0.000000117 -0.000000000 0.000001755 -0.000000326 0.000002574 0.000005454 -0.000000249 0.000001716 0.000006218 -0.000001485 0.000002182 -0.000001392 0.000001773 -0.000002900 0.000000663 -0.000002060 0.000005184 0.000006635 0.000001287 0.000000340 0.000008537 -0.000001871 0.000004284 0.000004493 0.000001618 -0.000000618 0.000007014 0.000008836 0.000003595 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 0 1 -425.463461597460 -425.503727625418 -0.040266027959 -425.557897187217 -0.054169561799 -425.563855687882 -0.005958500665 -425.566164972150 -0.002309284268 -425.567530654913 -0.001365682763 -425.568340372440 -0.000809717527 -425.568834679485 -0.000494307045 -425.569387837939 -0.000553158454 -425.569649470801 -0.000261632862 -425.569712352606 -0.000062881805 -425.569777684032 -0.000065331425 -425.569796782471 -0.000019098440 -425.569804262514 -0.000007480043 -425.569805386950 -0.000001124436 -425.569805232551 0.000000154398 -425.569805048774 0.000000183777 -425.569738949799 0.000066098975 -425.569739945387 -0.000000995587 -425.569739976998 -0.000000031611 -425.569739989443 -0.000000012445 -425.569740001882 -0.000000012438 -425.569740012160 -0.000000010278 -425.569740024565 -0.000000012405 -425.569740049560 -0.000000024996 -425.569740099459 -0.000000049899 -425.569740171516 -0.000000072057 -425.569740188587 -0.000000017071 -425.569740189806 -0.000000001219 -425.569740189889 -0.000000000082 -425.569740189896 -0.000000000008 -425.569740189901 -0.000000000004 -425.569740189901 -0.000000000000 -425.569740190 33 0.0827 4.205841056328e+02 -2.165733535779e+03 7.285903000695e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221118989 LenY= 3221067923 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. 0.0827 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.454703335841 -425.498132555154 -0.043429219313 -425.559822556630 -0.061690001476 -425.566378012325 -0.006555455696 -425.570089097788 -0.003711085462 -425.571664535683 -0.001575437896 -425.573042843625 -0.001378307942 -425.574381481055 -0.001338637430 -425.574918030738 -0.000536549683 -425.575178779475 -0.000260748737 -425.575370699376 -0.000191919902 -425.575439790405 -0.000069091028 -425.575476078154 -0.000036287749 -425.575481686778 -0.000005608624 -425.575482109286 -0.000000422508 -425.575413263652 0.000068845634 -425.575414049849 -0.000000786197 -425.575414062436 -0.000000012588 -425.575414068168 -0.000000005731 -425.575414069057 -0.000000000889 -425.575414069460 -0.000000000403 -425.575414069825 -0.000000000365 -425.575414070124 -0.000000000299 -425.575414070417 -0.000000000293 -425.575414070771 -0.000000000354 -425.575414071317 -0.000000000546 -425.575414071963 -0.000000000646 -425.575414072191 -0.000000000228 -425.575414072204 -0.000000000014 -425.575414072210 -0.000000000006 -425.575414072212 -0.000000000001 -425.575414072 31 -0.0000 4.206300925857e+02 -2.166490613778e+03 7.289168350042e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221118989 LenY= 3221067923 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.449938373908 -425.496228298004 -0.046289924095 -425.563632355646 -0.067404057642 -425.571173334810 -0.007540979164 -425.575532066851 -0.004358732042 -425.577391104842 -0.001859037991 -425.579073359908 -0.001682255066 -425.580429676331 -0.001356316423 -425.581252758433 -0.000823082103 -425.581552706571 -0.000299948138 -425.581702358483 -0.000149651912 -425.581754183863 -0.000051825381 -425.581759511693 -0.000005327829 -425.581760477980 -0.000000966287 -425.581760756590 -0.000000278610 -425.581760488967 0.000000267623 -425.581690662612 0.000069826355 -425.581691495289 -0.000000832677 -425.581691506637 -0.000000011348 -425.581691512889 -0.000000006253 -425.581691513437 -0.000000000548 -425.581691513654 -0.000000000217 -425.581691513692 -0.000000000039 -425.581691513699 -0.000000000006 -425.581691513720 -0.000000000022 -425.581691513753 -0.000000000033 -425.581691513784 -0.000000000031 -425.581691513800 -0.000000000016 -425.581691513806 -0.000000000007 -425.581691513805 0.000000000001 -425.581691513807 -0.000000000002 -425.581691514 31 -0.0000 4.206694886143e+02 -2.166783317544e+03 7.290198979061e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221118989 LenY= 3221067923 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.448382415764 -425.497052245081 -0.048669829318 -425.568249469741 -0.071197224660 -425.576827692261 -0.008578222520 -425.581345790205 -0.004518097944 -425.583588428051 -0.002242637846 -425.585556721717 -0.001968293666 -425.587018804172 -0.001462082455 -425.587825280623 -0.000806476451 -425.588057697326 -0.000232416703 -425.588170200264 -0.000112502938 -425.588194804229 -0.000024603965 -425.588196171884 -0.000001367655 -425.588104968688 0.000091203195 -425.588105955897 -0.000000987209 -425.588105976052 -0.000000020155 -425.588105984581 -0.000000008529 -425.588105986838 -0.000000002257 -425.588105987655 -0.000000000816 -425.588105988093 -0.000000000438 -425.588105988190 -0.000000000097 -425.588105988242 -0.000000000053 -425.588105988292 -0.000000000050 -425.588105988354 -0.000000000062 -425.588105988441 -0.000000000087 -425.588105988454 -0.000000000013 -425.588105988452 0.000000000003 -425.588105988 27 -0.0000 4.206985952922e+02 -2.166830291645e+03 7.290074500494e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221118989 LenY= 3221067923 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.448153127396 -425.498872376038 -0.050719248642 -425.572557750256 -0.073685374218 -425.582315214590 -0.009757464334 -425.586957076007 -0.004641861417 -425.589479139380 -0.002522063374 -425.591679358857 -0.002200219477 -425.593174767805 -0.001495408948 -425.593939673817 -0.000764906012 -425.594150734587 -0.000211060770 -425.594224520274 -0.000073785686 -425.594235447372 -0.000010927099 -425.594236422923 -0.000000975551 -425.594143506486 0.000092916438 -425.594144561102 -0.000001054616 -425.594144576695 -0.000000015593 -425.594144584322 -0.000000007626 -425.594144585505 -0.000000001183 -425.594144585961 -0.000000000455 -425.594144586181 -0.000000000221 -425.594144586232 -0.000000000050 -425.594144586280 -0.000000000048 -425.594144586304 -0.000000000024 -425.594144586336 -0.000000000032 -425.594144586376 -0.000000000040 -425.594144586386 -0.000000000010 -425.594144586377 0.000000000009 -425.594144586 27 -0.0000 4.207292953807e+02 -2.166785115666e+03 7.289494587515e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221118989 LenY= 3221067923 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.448251200348 -425.500697208205 -0.052446007856 -425.576245979316 -0.075548771111 -425.586962054894 -0.010716075578 -425.591756043223 -0.004793988329 -425.594477006168 -0.002720962945 -425.596881235764 -0.002404229596 -425.598342161535 -0.001460925771 -425.599092145766 -0.000749984231 -425.599266029153 -0.000173883388 -425.599320920681 -0.000054891528 -425.599327643135 -0.000006722453 -425.599328315026 -0.000000671892 -425.599237823624 0.000090491402 -425.599238917248 -0.000001093623 -425.599238931387 -0.000000014139 -425.599238939005 -0.000000007618 -425.599238940084 -0.000000001079 -425.599238940479 -0.000000000395 -425.599238940647 -0.000000000169 -425.599238940681 -0.000000000034 -425.599238940699 -0.000000000018 -425.599238940702 -0.000000000003 -425.599238940710 -0.000000000008 -425.599238940721 -0.000000000010 -425.599238940725 -0.000000000004 -425.599238940719 0.000000000006 -425.599238941 27 -0.0000 4.207599946866e+02 -2.166535087809e+03 7.287908814294e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221118989 LenY= 3221067923 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.447891487569 -425.501779897241 -0.053888409672 -425.578820537551 -0.077040640309 -425.590328286449 -0.011507748898 -425.595276159885 -0.004947873436 -425.598133361234 -0.002857201350 -425.600661943160 -0.002528581926 -425.602073780463 -0.001411837303 -425.602810421485 -0.000736641021 -425.602980225208 -0.000169803723 -425.603011443114 -0.000031217906 -425.603014854339 -0.000003411225 -425.603015177305 -0.000000322966 -425.603015028085 0.000000149220 -425.602925627502 0.000089400583 -425.602926710333 -0.000001082831 -425.602926721442 -0.000000011108 -425.602926731832 -0.000000010390 -425.602926732880 -0.000000001049 -425.602926733134 -0.000000000253 -425.602926733186 -0.000000000052 -425.602926733192 -0.000000000006 -425.602926733199 -0.000000000007 -425.602926733199 0.000000000000 -425.602926733203 -0.000000000004 -425.602926733204 -0.000000000002 -425.602926733201 0.000000000004 -425.602926733204 -0.000000000003 -425.602926733205 -0.000000000001 -425.602926733 29 -0.0000 4.207875318536e+02 -2.165849284576e+03 7.284188207034e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221118989 LenY= 3221067923 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.447611682723 -425.502419603309 -0.054807920586 -425.580486931304 -0.078067327995 -425.592476721440 -0.011989790137 -425.597578366019 -0.005101644579 -425.600532730817 -0.002954364798 -425.603128750493 -0.002596019675 -425.604473609908 -0.001344859416 -425.605168286442 -0.000694676534 -425.605320408765 -0.000152122323 -425.605347526479 -0.000027117714 -425.605350601220 -0.000003074741 -425.605351056464 -0.000000455244 -425.605294901188 0.000056155276 -425.605295947705 -0.000001046516 -425.605295963562 -0.000000015857 -425.605295967967 -0.000000004406 -425.605295968925 -0.000000000958 -425.605295969130 -0.000000000205 -425.605295969234 -0.000000000104 -425.605295969271 -0.000000000037 -425.605295969281 -0.000000000010 -425.605295969292 -0.000000000010 -425.605295969293 -0.000000000001 -425.605295969301 -0.000000000008 -425.605295969297 0.000000000004 -425.605295969294 0.000000000002 -425.605295969 27 -0.0000 4.207946812960e+02 -2.164289425998e+03 7.276253027107e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221118989 LenY= 3221067923 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.448848264582 -425.503797279107 -0.054949014525 -425.582098023416 -0.078300744309 -425.594177046115 -0.012079022699 -425.599364197332 -0.005187151217 -425.602317109237 -0.002952911904 -425.604951191604 -0.002634082367 -425.606266953843 -0.001315762239 -425.606949687848 -0.000682734005 -425.607100952777 -0.000151264929 -425.607124665175 -0.000023712398 -425.607127334424 -0.000002669250 -425.607071015171 0.000056319254 -425.607071942844 -0.000000927673 -425.607071962287 -0.000000019444 -425.607071972221 -0.000000009934 -425.607071974555 -0.000000002334 -425.607071975209 -0.000000000654 -425.607071975540 -0.000000000331 -425.607071975580 -0.000000000040 -425.607071975602 -0.000000000022 -425.607071975609 -0.000000000007 -425.607071975617 -0.000000000008 -425.607071975623 -0.000000000006 -425.607071975635 -0.000000000012 -425.607071975633 0.000000000002 -425.607071976 26 -0.0000 4.207717740321e+02 -2.162087128529e+03 7.265319552672e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221118989 LenY= 3221067923 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.450268618112 -425.505286122679 -0.055017504567 -425.583577503795 -0.078291381116 -425.595714494196 -0.012136990401 -425.600939831053 -0.005225336857 -425.603903137107 -0.002963306054 -425.606548026983 -0.002644889876 -425.607858560255 -0.001310533272 -425.608552045448 -0.000693485193 -425.608704244588 -0.000152199141 -425.608725997647 -0.000021753059 -425.608728101068 -0.000002103421 -425.608663224943 0.000064876126 -425.608664220678 -0.000000995735 -425.608664239784 -0.000000019106 -425.608664250756 -0.000000010972 -425.608664253027 -0.000000002271 -425.608664253822 -0.000000000795 -425.608664254240 -0.000000000418 -425.608664254306 -0.000000000067 -425.608664254340 -0.000000000033 -425.608664254363 -0.000000000023 -425.608664254388 -0.000000000025 -425.608664254417 -0.000000000029 -425.608664254418 -0.000000000000 -425.608664254416 0.000000000002 -425.608664254 26 -0.0000 4.207658083506e+02 -2.160117533581e+03 7.255465350771e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221118989 LenY= 3221067923 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.451769468561 -425.506728965369 -0.054959496808 -425.584929729031 -0.078200763662 -425.597089102567 -0.012159373536 -425.602362094008 -0.005272991442 -425.605311235457 -0.002949141449 -425.607985872469 -0.002674637012 -425.609312867322 -0.001326994852 -425.609993434716 -0.000680567394 -425.610136766752 -0.000143332037 -425.610160067007 -0.000023300254 -425.610162532667 -0.000002465660 -425.610162732425 -0.000000199758 -425.610105379632 0.000057352793 -425.610106357437 -0.000000977804 -425.610106373037 -0.000000015600 -425.610106377551 -0.000000004514 -425.610106378503 -0.000000000952 -425.610106378698 -0.000000000195 -425.610106378801 -0.000000000103 -425.610106378822 -0.000000000020 -425.610106378823 -0.000000000001 -425.610106378826 -0.000000000003 -425.610106379 23 0.0000 4.207432268003e+02 -2.158075338947e+03 7.245338210525e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221118989 LenY= 3221067923 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.452709397019 -425.507775104809 -0.055065707790 -425.586048328030 -0.078273223221 -425.598158319631 -0.012109991601 -425.603423953323 -0.005265633692 -425.606394866419 -0.002970913096 -425.609101120151 -0.002706253732 -425.610423263243 -0.001322143092 -425.611097500140 -0.000674236897 -425.611247151942 -0.000149651802 -425.611269223405 -0.000022071463 -425.611271520981 -0.000002297576 -425.611271872632 -0.000000351651 -425.611207205872 0.000064666759 -425.611208173905 -0.000000968033 -425.611208188604 -0.000000014698 -425.611208193918 -0.000000005315 -425.611208194850 -0.000000000931 -425.611208195093 -0.000000000244 -425.611208195222 -0.000000000129 -425.611208195245 -0.000000000023 -425.611208195246 -0.000000000002 -425.611208195256 -0.000000000010 -425.611208195254 0.000000000003 -425.611208195255 -0.000000000001 -425.611208195257 -0.000000000002 -425.611208195258 -0.000000000001 -425.611208195 27 -0.0000 4.207689548466e+02 -2.156426589937e+03 7.236955314380e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221118989 LenY= 3221067923 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.455105466299 -425.509703479163 -0.054598012864 -425.587491181608 -0.077787702445 -425.599413514877 -0.011922333269 -425.604723488526 -0.005309973649 -425.607633896121 -0.002910407595 -425.610352361403 -0.002718465282 -425.611666623870 -0.001314262467 -425.612346618567 -0.000679994697 -425.612511168855 -0.000164550288 -425.612531904462 -0.000020735607 -425.612533731647 -0.000001827185 -425.612533887018 -0.000000155371 -425.612471000290 0.000062886727 -425.612471868011 -0.000000867721 -425.612471882478 -0.000000014467 -425.612471888703 -0.000000006225 -425.612471889680 -0.000000000976 -425.612471889980 -0.000000000300 -425.612471890112 -0.000000000132 -425.612471890135 -0.000000000024 -425.612471890153 -0.000000000018 -425.612471890144 0.000000000009 -425.612471890 23 0.0000 4.207138822412e+02 -2.154325713032e+03 7.226719199183e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221118989 LenY= 3221067923 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.455354135358 -425.510239193820 -0.054885058461 -425.588349708188 -0.078110514368 -425.600447730018 -0.012098021830 -425.605810961097 -0.005363231079 -425.608759819772 -0.002948858675 -425.611503465279 -0.002743645507 -425.612813873862 -0.001310408583 -425.613461812005 -0.000647938142 -425.613611356140 -0.000149544136 -425.613632209913 -0.000020853773 -425.613634284458 -0.000002074545 -425.613634292656 -0.000000008198 -425.613576703871 0.000057588785 -425.613577558762 -0.000000854891 -425.613577572895 -0.000000014133 -425.613577581392 -0.000000008497 -425.613577582592 -0.000000001200 -425.613577582996 -0.000000000404 -425.613577583143 -0.000000000147 -425.613577583166 -0.000000000023 -425.613577583170 -0.000000000004 -425.613577583170 0.000000000000 -425.613577583 23 0.0000 4.207242789252e+02 -2.152608715541e+03 7.218042213251e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221118989 LenY= 3221067923 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.457438376512 -425.511960024700 -0.054521648187 -425.589562320466 -0.077602295766 -425.601453920355 -0.011891599890 -425.606786813743 -0.005332893388 -425.609715973196 -0.002929159452 -425.612426997503 -0.002711024307 -425.613735692256 -0.001308694753 -425.614393345816 -0.000657653560 -425.614550986060 -0.000157640244 -425.614575214829 -0.000024228768 -425.614577396729 -0.000002181900 -425.614514693169 0.000062703560 -425.614515555853 -0.000000862684 -425.614515576310 -0.000000020457 -425.614515587053 -0.000000010743 -425.614515589801 -0.000000002748 -425.614515590748 -0.000000000947 -425.614515591211 -0.000000000463 -425.614515591255 -0.000000000043 -425.614515591265 -0.000000000010 -425.614515591270 -0.000000000005 -425.614515591274 -0.000000000004 -425.614515591277 -0.000000000002 -425.614515591273 0.000000000004 -425.614515591279 -0.000000000006 -425.614515591285 -0.000000000006 -425.614515591 27 -0.0000 4.207206340396e+02 -2.150771602134e+03 7.208862507851e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221118989 LenY= 3221067923 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.458387349166 -425.512857598902 -0.054470249736 -425.590275324005 -0.077417725102 -425.602267200629 -0.011991876625 -425.607631896167 -0.005364695537 -425.610538304575 -0.002906408408 -425.613255567206 -0.002717262631 -425.614559887270 -0.001304320064 -425.615213580302 -0.000653693033 -425.615377223158 -0.000163642856 -425.615400201160 -0.000022978002 -425.615402303272 -0.000002102111 -425.615338050188 0.000064253084 -425.615338876216 -0.000000826029 -425.615338897769 -0.000000021553 -425.615338906536 -0.000000008767 -425.615338909383 -0.000000002848 -425.615338910166 -0.000000000783 -425.615338910557 -0.000000000391 -425.615338910600 -0.000000000043 -425.615338910605 -0.000000000005 -425.615338910614 -0.000000000008 -425.615338910616 -0.000000000002 -425.615338910622 -0.000000000006 -425.615338910627 -0.000000000005 -425.615338910623 0.000000000004 -425.615338911 26 -0.0000 4.207010557411e+02 -2.148862085693e+03 7.199404984861e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221118989 LenY= 3221067923 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.458819576342 -425.513393944750 -0.054574368408 -425.591091797317 -0.077697852566 -425.603083232229 -0.011991434913 -425.608490351675 -0.005407119446 -425.611423168330 -0.002932816655 -425.614167321588 -0.002744153258 -425.615471479305 -0.001304157717 -425.616097700901 -0.000626221596 -425.616252083795 -0.000154382893 -425.616273732371 -0.000021648576 -425.616275484581 -0.000001752210 -425.616275389476 0.000000095105 -425.616215254564 0.000060134911 -425.616216023790 -0.000000769225 -425.616216039186 -0.000000015396 -425.616216044888 -0.000000005701 -425.616216045940 -0.000000001053 -425.616216046169 -0.000000000229 -425.616216046297 -0.000000000127 -425.616216046325 -0.000000000028 -425.616216046333 -0.000000000008 -425.616216046334 -0.000000000001 -425.616216046 23 0.0000 4.207026684792e+02 -2.147173676515e+03 7.190922825040e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221118989 LenY= 3221067923 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.460567099365 -425.514825343474 -0.054258244108 -425.591832202617 -0.077006859144 -425.603751353537 -0.011919150919 -425.609109240091 -0.005357886554 -425.612006510704 -0.002897270613 -425.614719222118 -0.002712711414 -425.616028781716 -0.001309559598 -425.616666627064 -0.000637845349 -425.616832732747 -0.000166105682 -425.616858918689 -0.000026185943 -425.616861398555 -0.000002479865 -425.616810433301 0.000050965253 -425.616811237180 -0.000000803878 -425.616811259493 -0.000000022313 -425.616811268375 -0.000000008882 -425.616811271418 -0.000000003043 -425.616811272290 -0.000000000872 -425.616811272730 -0.000000000440 -425.616811272775 -0.000000000045 -425.616811272777 -0.000000000001 -425.616811272779 -0.000000000002 -425.616811273 22 0.0000 4.206921254279e+02 -2.145372266489e+03 7.181950093255e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221118989 LenY= 3221067923 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.460806589270 -425.515147885270 -0.054341295999 -425.592520149297 -0.077372264028 -425.604406642832 -0.011886493534 -425.609829777357 -0.005423134525 -425.612750487591 -0.002920710234 -425.615493312287 -0.002742824696 -425.616802452086 -0.001309139799 -425.617407504933 -0.000605052847 -425.617569584854 -0.000162079921 -425.617594004217 -0.000024419363 -425.617595949228 -0.000001945011 -425.617547665515 0.000048283712 -425.617548461543 -0.000000796028 -425.617548482870 -0.000000021327 -425.617548491165 -0.000000008295 -425.617548494061 -0.000000002896 -425.617548494929 -0.000000000868 -425.617548495390 -0.000000000461 -425.617548495443 -0.000000000052 -425.617548495461 -0.000000000018 -425.617548495481 -0.000000000020 -425.617548495503 -0.000000000022 -425.617548495513 -0.000000000010 -425.617548495513 -0.000000000001 -425.617548495516 -0.000000000003 -425.617548496 26 -0.0000 4.206915008595e+02 -2.143748513299e+03 7.173820597385e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221118989 LenY= 3221067923 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.461665103878 -425.515950671970 -0.054285568092 -425.593210258299 -0.077259586328 -425.605051377311 -0.011841119013 -425.610480033672 -0.005428656360 -425.613394553815 -0.002914520143 -425.616148359536 -0.002753805721 -425.617461505781 -0.001313146245 -425.618059990248 -0.000598484467 -425.618223601739 -0.000163611491 -425.618247405234 -0.000023803494 -425.618249621923 -0.000002216690 -425.618204002227 0.000045619697 -425.618204815795 -0.000000813569 -425.618204838078 -0.000000022282 -425.618204846238 -0.000000008160 -425.618204849291 -0.000000003054 -425.618204850147 -0.000000000856 -425.618204850523 -0.000000000376 -425.618204850561 -0.000000000038 -425.618204850568 -0.000000000007 -425.618204850568 0.000000000001 -425.618204850575 -0.000000000007 -425.618204850576 -0.000000000001 -425.618204850579 -0.000000000003 -425.618204850582 -0.000000000003 -425.618204851 26 0.0000 4.206814691934e+02 -2.141919971431e+03 7.164700726284e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221118989 LenY= 3221067923 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.462225970949 -425.516480103104 -0.054254132155 -425.593811162991 -0.077331059887 -425.605553522058 -0.011742359067 -425.611005310374 -0.005451788316 -425.613913283744 -0.002907973370 -425.616673430733 -0.002760146989 -425.618006893501 -0.001333462768 -425.618584567766 -0.000577674265 -425.618742978872 -0.000158411106 -425.618766545503 -0.000023566631 -425.618768777413 -0.000002231909 -425.618769526901 -0.000000749488 -425.618723782237 0.000045744664 -425.618724554115 -0.000000771878 -425.618724569289 -0.000000015174 -425.618724576271 -0.000000006981 -425.618724577389 -0.000000001118 -425.618724577680 -0.000000000291 -425.618724577848 -0.000000000168 -425.618724577873 -0.000000000025 -425.618724577886 -0.000000000013 -425.618724577883 0.000000000003 -425.618724578 23 0.0000 4.206767531072e+02 -2.140184025936e+03 7.156019721101e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221118989 LenY= 3221067923 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.463709537154 -425.517654927770 -0.053945390616 -425.594455279858 -0.076800352088 -425.606087272272 -0.011631992414 -425.611491327649 -0.005404055377 -425.614371736291 -0.002880408642 -425.617113591692 -0.002741855401 -425.618447198000 -0.001333606308 -425.619042269944 -0.000595071944 -425.619213375958 -0.000171106014 -425.619238396466 -0.000025020508 -425.619240607972 -0.000002211505 -425.619241161212 -0.000000553240 -425.619190084899 0.000051076313 -425.619190839551 -0.000000754652 -425.619190854388 -0.000000014837 -425.619190862296 -0.000000007909 -425.619190863457 -0.000000001161 -425.619190863821 -0.000000000363 -425.619190864022 -0.000000000201 -425.619190864051 -0.000000000029 -425.619190864061 -0.000000000010 -425.619190864065 -0.000000000004 -425.619190864064 0.000000000001 -425.619190864063 0.000000000001 -425.619190864063 -0.000000000001 -425.619190864069 -0.000000000005 -425.619190864 27 -0.0000 4.206742308052e+02 -2.138461864245e+03 7.147412959772e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221118989 LenY= 3221067923 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.463165687740 -425.517402873828 -0.054237186088 -425.594863834564 -0.077460960737 -425.606504382879 -0.011640548315 -425.611998237311 -0.005493854431 -425.614911786043 -0.002913548732 -425.617699437470 -0.002787651428 -425.619039901036 -0.001340463566 -425.619585265526 -0.000545364490 -425.619744010802 -0.000158745276 -425.619765892421 -0.000021881619 -425.619767741788 -0.000001849367 -425.619768256906 -0.000000515117 -425.619709541656 0.000058715249 -425.619710271133 -0.000000729477 -425.619710285106 -0.000000013973 -425.619710294321 -0.000000009215 -425.619710295492 -0.000000001171 -425.619710295935 -0.000000000442 -425.619710296122 -0.000000000187 -425.619710296148 -0.000000000026 -425.619710296154 -0.000000000006 -425.619710296148 0.000000000006 -425.619710296 23 0.0000 4.206682907040e+02 -2.136790528739e+03 7.139056767816e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221118989 LenY= 3221067923 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.465019951390 -425.518828074620 -0.053808123230 -425.595512711227 -0.076684636608 -425.607027541003 -0.011514829776 -425.612459717696 -0.005432176693 -425.615339591278 -0.002879873582 -425.618092185189 -0.002752593911 -425.619442280719 -0.001350095529 -425.619989324427 -0.000547043708 -425.620162034597 -0.000172710169 -425.620188007523 -0.000025972926 -425.620190372825 -0.000002365303 -425.620190874264 -0.000000501439 -425.620191118512 -0.000000244248 -425.620127988979 0.000063129533 -425.620128753048 -0.000000764070 -425.620128766382 -0.000000013333 -425.620128776054 -0.000000009672 -425.620128777306 -0.000000001252 -425.620128777640 -0.000000000334 -425.620128777719 -0.000000000079 -425.620128777723 -0.000000000003 -425.620128777726 -0.000000000003 -425.620128777727 -0.000000000001 -425.620128778 24 0.0000 4.206640365080e+02 -2.134986471538e+03 7.130037693027e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221118989 LenY= 3221067923 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.463994424014 -425.518170410014 -0.054175986000 -425.595701293025 -0.077530883011 -425.607266379755 -0.011565086730 -425.612813924036 -0.005547544280 -425.615737122895 -0.002923198859 -425.618529922478 -0.002792799583 -425.619877023192 -0.001347100714 -425.620382935656 -0.000505912464 -425.620537999729 -0.000155064074 -425.620559858101 -0.000021858371 -425.620561656457 -0.000001798357 -425.620562133431 -0.000000476974 -425.620496639349 0.000065494082 -425.620497462247 -0.000000822898 -425.620497476302 -0.000000014055 -425.620497486652 -0.000000010350 -425.620497487967 -0.000000001314 -425.620497488474 -0.000000000507 -425.620497488662 -0.000000000189 -425.620497488690 -0.000000000028 -425.620497488692 -0.000000000002 -425.620497488694 -0.000000000002 -425.620497489 23 0.0000 4.206599687377e+02 -2.133276186209e+03 7.121479396234e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221118989 LenY= 3221067923 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.484646302872 -425.520429837929 -0.035783535056 -425.562603207856 -0.042173369927 -425.568559165875 -0.005955958019 -425.569323315827 -0.000764149952 -425.569732316845 -0.000409001018 -425.569826686449 -0.000094369604 -425.569859574588 -0.000032888139 -425.569885196733 -0.000025622145 -425.569893827526 -0.000008630793 -425.569894362611 -0.000000535085 -425.569894225578 0.000000137033 -425.569809069440 0.000085156139 -425.569810216735 -0.000001147295 -425.569810231045 -0.000000014310 -425.569810238828 -0.000000007783 -425.569810239623 -0.000000000794 -425.569810239810 -0.000000000187 -425.569810239893 -0.000000000083 -425.569810239937 -0.000000000044 -425.569810239958 -0.000000000021 -425.569810239964 -0.000000000006 -425.569810239962 0.000000000002 -425.569810239972 -0.000000000010 -425.569810240 24 0.6973 4.205800201338e+02 -2.164596300602e+03 7.280823200475e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221118989 LenY= 3221067923 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. 0.6973 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.497361301198 -425.531648015924 -0.034286714726 -425.570511134133 -0.038863118208 -425.576213179592 -0.005702045459 -425.576710865268 -0.000497685676 -425.576916016000 -0.000205150732 -425.576934000175 -0.000017984175 -425.576936985939 -0.000002985764 -425.576938318385 -0.000001332446 -425.576938673867 -0.000000355482 -425.576839327330 0.000099346537 -425.576840518398 -0.000001191069 -425.576840545296 -0.000000026897 -425.576840556595 -0.000000011299 -425.576840561491 -0.000000004897 -425.576840563391 -0.000000001900 -425.576840564483 -0.000000001092 -425.576840564699 -0.000000000216 -425.576840564718 -0.000000000019 -425.576840564723 -0.000000000005 -425.576840564724 -0.000000000001 -425.576840565 21 0.8424 4.205662252085e+02 -2.164162670506e+03 7.278836867201e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221118989 LenY= 3221067923 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. 0.8424 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.511498735350 -425.544444770895 -0.032946035544 -425.581050086052 -0.036605315158 -425.586183310131 -0.005133224078 -425.586581882630 -0.000398572500 -425.586734117483 -0.000152234853 -425.586746311868 -0.000012194385 -425.586748159047 -0.000001847179 -425.586748928656 -0.000000769609 -425.586749441100 -0.000000512444 -425.586636287445 0.000113153655 -425.586637422490 -0.000001135045 -425.586637441207 -0.000000018717 -425.586637448810 -0.000000007603 -425.586637449951 -0.000000001141 -425.586637450161 -0.000000000210 -425.586637450240 -0.000000000079 -425.586637450263 -0.000000000023 -425.586637450267 -0.000000000003 -425.586637450262 0.000000000005 -425.586637450 20 0.9158 4.205497734769e+02 -2.163930783205e+03 7.277778157464e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221118989 LenY= 3221067923 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. 0.9158 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.526792304341 -425.558273759361 -0.031481455020 -425.592774794864 -0.034501035503 -425.597134928490 -0.004360133626 -425.597477446350 -0.000342517859 -425.597606342647 -0.000128896298 -425.597619802524 -0.000013459877 -425.597622311105 -0.000002508581 -425.597623052058 -0.000000740953 -425.597501456157 0.000121595901 -425.597502552084 -0.000001095927 -425.597502572527 -0.000000020443 -425.597502583251 -0.000000010724 -425.597502584767 -0.000000001516 -425.597502585093 -0.000000000326 -425.597502585216 -0.000000000123 -425.597502585237 -0.000000000021 -425.597502585245 -0.000000000009 -425.597502585245 0.000000000000 -425.597502585 19 0.9533 4.205327400637e+02 -2.163914722506e+03 7.277750374283e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221118989 LenY= 3221067923 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. 0.9533 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.542519800156 -425.572276090535 -0.029756290379 -425.604357666200 -0.032081575666 -425.607910025050 -0.003552358850 -425.608195778407 -0.000285753357 -425.608298498826 -0.000102720419 -425.608310603702 -0.000012104876 -425.608312640492 -0.000002036790 -425.608313197938 -0.000000557447 -425.608184583969 0.000128613969 -425.608185660285 -0.000001076316 -425.608185678554 -0.000000018269 -425.608185688888 -0.000000010334 -425.608185689876 -0.000000000988 -425.608185690035 -0.000000000159 -425.608185690098 -0.000000000063 -425.608185690099 -0.000000000000 -425.608185690104 -0.000000000005 -425.608185690 18 0.9735 4.205206712513e+02 -2.164144190124e+03 7.278895505938e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221118989 LenY= 3221067923 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. 0.9735 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.556900145023 -425.584949804923 -0.028049659901 -425.614775375588 -0.029825570664 -425.617643574962 -0.002868199374 -425.617886615692 -0.000243040731 -425.617969015147 -0.000082399455 -425.617979906996 -0.000010891849 -425.617981413184 -0.000001506188 -425.617981719010 -0.000000305826 -425.617847627986 0.000134091024 -425.617848697505 -0.000001069519 -425.617848715509 -0.000000018005 -425.617848725904 -0.000000010395 -425.617848726895 -0.000000000991 -425.617848727065 -0.000000000170 -425.617848727122 -0.000000000057 -425.617848727139 -0.000000000017 -425.617848727136 0.000000000003 -425.617848727 18 0.9850 4.205188091826e+02 -2.164648337215e+03 7.281339741295e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221118989 LenY= 3221067923 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. 0.9850 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.566756155048 -425.594018684227 -0.027262529179 -425.623316436849 -0.029297752622 -425.625748540219 -0.002432103371 -425.626003399994 -0.000254859775 -425.626078570030 -0.000075170036 -425.626089203425 -0.000010633394 -425.626090393196 -0.000001189772 -425.625950649445 0.000139743752 -425.625951720145 -0.000001070701 -425.625951745537 -0.000000025392 -425.625951754175 -0.000000008637 -425.625951756728 -0.000000002553 -425.625951757336 -0.000000000608 -425.625951757482 -0.000000000146 -425.625951757507 -0.000000000025 -425.625951757510 -0.000000000004 -425.625951757509 0.000000000001 -425.625951758 18 0.9918 4.205315846272e+02 -2.165454925082e+03 7.285200154430e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221118989 LenY= 3221067923 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. 0.9918 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.569501236608 -425.597712631107 -0.028211394500 -425.629617924863 -0.031905293755 -425.631933194944 -0.002315270081 -425.632284729889 -0.000351534945 -425.632358879721 -0.000074149832 -425.632370130527 -0.000011250807 -425.632371169930 -0.000001039403 -425.632223003023 0.000148166907 -425.632224090455 -0.000001087432 -425.632224119949 -0.000000029495 -425.632224129778 -0.000000009828 -425.632224133280 -0.000000003502 -425.632224134140 -0.000000000859 -425.632224134343 -0.000000000203 -425.632224134377 -0.000000000034 -425.632224134378 -0.000000000002 -425.632224134384 -0.000000000005 -425.632224134 18 0.9958 4.205616257137e+02 -2.166570893407e+03 7.290497980915e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221118989 LenY= 3221067923 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. 0.9958 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.566797914153 -425.597082490114 -0.030284575961 -425.633798647963 -0.036716157849 -425.636273767675 -0.002475119712 -425.636785649258 -0.000511881583 -425.636855558798 -0.000069909540 -425.636867970406 -0.000012411608 -425.636869210790 -0.000001240384 -425.636869434939 -0.000000224149 -425.636869502349 -0.000000067410 -425.636869704936 -0.000000202587 -425.636870134809 -0.000000429873 -425.636870561048 -0.000000426239 -425.636870960026 -0.000000398978 -425.636871232383 -0.000000272357 -425.636871580752 -0.000000348369 -425.636871767563 -0.000000186811 -425.636872073425 -0.000000305862 -425.636710782312 0.000161291113 -425.636711895597 -0.000001113285 -425.636711914992 -0.000000019395 -425.636711923238 -0.000000008246 -425.636711924298 -0.000000001060 -425.636711924441 -0.000000000142 -425.636711924487 -0.000000000046 -425.636711924504 -0.000000000017 -425.636711924506 -0.000000000002 -425.636711925 27 0.9982 4.206057480660e+02 -2.167891740974e+03 7.296733034386e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221118989 LenY= 3221067923 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. 0.9982 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.562702909092 -425.594924292339 -0.032221383247 -425.636387576625 -0.041463284286 -425.639142492277 -0.002754915652 -425.639818258004 -0.000675765726 -425.639883359635 -0.000065101632 -425.639896707383 -0.000013347748 -425.639898127324 -0.000001419940 -425.639898399851 -0.000000272527 -425.639732614391 0.000165785460 -425.639733841810 -0.000001227419 -425.639733865349 -0.000000023539 -425.639733876416 -0.000000011067 -425.639733878311 -0.000000001895 -425.639733878701 -0.000000000391 -425.639733878819 -0.000000000118 -425.639733878843 -0.000000000024 -425.639733878851 -0.000000000007 -425.639733879 18 0.9994 4.206486697324e+02 -2.169042203633e+03 7.302128210264e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221118989 LenY= 3221067923 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. 0.9994 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.558489842457 -425.592250995213 -0.033761152757 -425.637874290804 -0.045623295590 -425.640955508086 -0.003081217283 -425.641787005285 -0.000831497199 -425.641851193231 -0.000064187946 -425.641865631480 -0.000014438249 -425.641867197378 -0.000001565899 -425.641867525496 -0.000000328117 -425.641701676139 0.000165849356 -425.641702961062 -0.000001284923 -425.641702984920 -0.000000023857 -425.641702996027 -0.000000011107 -425.641702997972 -0.000000001946 -425.641702998401 -0.000000000428 -425.641702998522 -0.000000000121 -425.641702998551 -0.000000000029 -425.641702998545 0.000000000006 -425.641702999 18 1.0000 4.206725531260e+02 -2.169537153888e+03 7.304381122646e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221118989 LenY= 3221067923 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. 1.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.555443082715 -425.590182907038 -0.034739824323 -425.638790314767 -0.048607407729 -425.642143746048 -0.003353431281 -425.643099566583 -0.000955820535 -425.643164326185 -0.000064759602 -425.643179713202 -0.000015387017 -425.643181419085 -0.000001705883 -425.643026167130 0.000155251954 -425.643027521470 -0.000001354340 -425.643027559436 -0.000000037966 -425.643027573479 -0.000000014042 -425.643027578827 -0.000000005349 -425.643027580106 -0.000000001279 -425.643027580372 -0.000000000265 -425.643027580414 -0.000000000042 -425.643027580418 -0.000000000004 -425.643027580 17 1.0002 4.206716785895e+02 -2.169250279096e+03 7.302908437946e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221118989 LenY= 3221067923 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. 1.0002 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.554243813262 -425.589413305944 -0.035169492682 -425.639511206132 -0.050097900188 -425.643015521390 -0.003504315258 -425.644041900353 -0.001026378963 -425.644107104119 -0.000065203766 -425.644122987832 -0.000015883713 -425.644124836073 -0.000001848242 -425.644125185154 -0.000000349081 -425.643984692835 0.000140492319 -425.643985912777 -0.000001219942 -425.643985936657 -0.000000023880 -425.643985948056 -0.000000011398 -425.643985950095 -0.000000002040 -425.643985950568 -0.000000000473 -425.643985950703 -0.000000000135 -425.643985950730 -0.000000000027 -425.643985950733 -0.000000000003 -425.643985951 18 1.0004 4.206600756326e+02 -2.168623404884e+03 7.299837191842e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221118989 LenY= 3221067923 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. 1.0004 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.554493232560 -425.589727660275 -0.035234427714 -425.640132007675 -0.050404347400 -425.643665507462 -0.003533499787 -425.644708909693 -0.001043402232 -425.644773493770 -0.000064584077 -425.644789451591 -0.000015957821 -425.644791303976 -0.000001852385 -425.644667535393 0.000123768583 -425.644668814549 -0.000001279156 -425.644668852580 -0.000000038031 -425.644668867290 -0.000000014710 -425.644668872822 -0.000000005533 -425.644668874191 -0.000000001369 -425.644668874469 -0.000000000278 -425.644668874505 -0.000000000036 -425.644668874509 -0.000000000004 -425.644668875 17 1.0005 4.206397049519e+02 -2.167815065152e+03 7.295928869504e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221118989 LenY= 3221067923 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. 1.0005 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.555382639189 -425.590479195839 -0.035096556651 -425.640376907652 -0.049897711812 -425.643899307867 -0.003522400215 -425.644931400699 -0.001032092832 -425.644998572502 -0.000067171803 -425.645014438910 -0.000015866408 -425.645016343410 -0.000001904499 -425.644911734739 0.000104608671 -425.644912958038 -0.000001223299 -425.644912995930 -0.000000037892 -425.644913010940 -0.000000015010 -425.644913016613 -0.000000005674 -425.644913018038 -0.000000001425 -425.644913018331 -0.000000000293 -425.644913018373 -0.000000000042 -425.644913018374 -0.000000000001 -425.644913018 17 1.0004 4.206505520395e+02 -2.167826557924e+03 7.295972160965e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221118989 LenY= 3221067923 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. 1.0004 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.556751920947 -425.591526495457 -0.034774574510 -425.640673925211 -0.049147429753 -425.644051419463 -0.003377494253 -425.645043795771 -0.000992376308 -425.645105257348 -0.000061461578 -425.645120687252 -0.000015429903 -425.645122433017 -0.000001745765 -425.645122804561 -0.000000371544 -425.645028832495 0.000093972066 -425.645030031344 -0.000001198849 -425.645030053565 -0.000000022221 -425.645030064504 -0.000000010938 -425.645030066290 -0.000000001786 -425.645030066745 -0.000000000455 -425.645030066893 -0.000000000148 -425.645030066916 -0.000000000023 -425.645030066927 -0.000000000011 -425.645030067 18 1.0007 4.206003580842e+02 -2.166748191599e+03 7.290873409853e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221118989 LenY= 3221067923 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. 1.0007 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.554844109384 -425.590118286088 -0.035274176704 -425.640731064063 -0.050612777975 -425.644343497182 -0.003612433119 -425.645416192049 -0.001072694866 -425.645483833373 -0.000067641325 -425.645500283491 -0.000016450118 -425.645502263443 -0.000001979951 -425.645502592549 -0.000000329107 -425.645423666480 0.000078926069 -425.645424756070 -0.000001089590 -425.645424778109 -0.000000022039 -425.645424789454 -0.000000011345 -425.645424791380 -0.000000001926 -425.645424791861 -0.000000000482 -425.645424792013 -0.000000000151 -425.645424792043 -0.000000000030 -425.645424792046 -0.000000000004 -425.645424792 18 1.0008 4.206155330768e+02 -2.166406228607e+03 7.289115789510e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221118989 LenY= 3221067923 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. 1.0008 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.556102947773 -425.591037935374 -0.034934987601 -425.640923889340 -0.049885953966 -425.644432902798 -0.003509013458 -425.645487939578 -0.001055036780 -425.645555123296 -0.000067183717 -425.645571212485 -0.000016089189 -425.645573137473 -0.000001924989 -425.645573475341 -0.000000337868 -425.645509105399 0.000064369942 -425.645510226453 -0.000001121055 -425.645510248735 -0.000000022281 -425.645510259883 -0.000000011148 -425.645510261909 -0.000000002026 -425.645510262423 -0.000000000514 -425.645510262576 -0.000000000153 -425.645510262603 -0.000000000027 -425.645510262609 -0.000000000006 -425.645510263 18 1.0006 4.206135413364e+02 -2.167343783386e+03 7.293807220934e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221118989 LenY= 3221067923 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. 1.0006 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.556456473130 -425.591383296108 -0.034926822978 -425.641090027298 -0.049706731190 -425.644574125312 -0.003484098014 -425.645612417499 -0.001038292187 -425.645678749848 -0.000066332349 -425.645695029428 -0.000016279580 -425.645696953902 -0.000001924474 -425.645697272303 -0.000000318401 -425.645697474144 -0.000000201841 -425.645640492588 0.000056981556 -425.645641583683 -0.000001091095 -425.645641602260 -0.000000018577 -425.645641610893 -0.000000008633 -425.645641612214 -0.000000001322 -425.645641612501 -0.000000000286 -425.645641612616 -0.000000000116 -425.645641612639 -0.000000000023 -425.645641612640 -0.000000000000 -425.645641613 19 1.0007 4.206126011052e+02 -2.166908840401e+03 7.291658472297e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221118989 LenY= 3221067923 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. 1.0007 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.552861528442 -425.588385605431 -0.035524076988 -425.640598839939 -0.052213234509 -425.644442738695 -0.003843898755 -425.645644916211 -0.001202177516 -425.645718352643 -0.000073436432 -425.645735993890 -0.000017641247 -425.645738160218 -0.000002166328 -425.645738519725 -0.000000359506 -425.645693968622 0.000044551103 -425.645695027482 -0.000001058860 -425.645695049397 -0.000000021915 -425.645695061785 -0.000000012388 -425.645695063998 -0.000000002212 -425.645695064543 -0.000000000545 -425.645695064725 -0.000000000182 -425.645695064750 -0.000000000025 -425.645695064751 -0.000000000001 -425.645695065 18 1.0008 4.206093715895e+02 -2.167127625736e+03 7.292745221242e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221118989 LenY= 3221067923 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. 1.0008 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.558063673891 -425.592630001843 -0.034566327952 -425.641360621153 -0.048730619310 -425.644745093972 -0.003384472819 -425.645752606086 -0.001007512115 -425.645819263509 -0.000066657422 -425.645835493743 -0.000016230235 -425.645837351825 -0.000001858082 -425.645793973926 0.000043377899 -425.645795137059 -0.000001163133 -425.645795173301 -0.000000036242 -425.645795191052 -0.000000017751 -425.645795197338 -0.000000006286 -425.645795198801 -0.000000001463 -425.645795199133 -0.000000000332 -425.645795199166 -0.000000000033 -425.645795199165 0.000000000001 -425.645795199 17 1.0006 4.206050025329e+02 -2.167380268926e+03 7.294060676509e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221118989 LenY= 3221067923 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. 1.0006 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.554461442944 -425.589730950415 -0.035269507471 -425.640971506823 -0.051240556409 -425.644700546593 -0.003729039770 -425.645855033825 -0.001154487232 -425.645927381127 -0.000072347302 -425.645944768057 -0.000017386930 -425.645946852036 -0.000002083979 -425.645947246120 -0.000000394084 -425.645909128279 0.000038117841 -425.645910248800 -0.000001120521 -425.645910270677 -0.000000021877 -425.645910283823 -0.000000013146 -425.645910286125 -0.000000002302 -425.645910286695 -0.000000000570 -425.645910286885 -0.000000000190 -425.645910286913 -0.000000000028 -425.645910286916 -0.000000000003 -425.645910286919 -0.000000000003 -425.645910287 19 1.0008 4.206186949714e+02 -2.168295780628e+03 7.298523591727e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221118989 LenY= 3221067923 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. 1.0008 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.557665147905 -425.592289615169 -0.034624467264 -425.641327871460 -0.049038256291 -425.644769431678 -0.003441560218 -425.645807604200 -0.001038172521 -425.645876347677 -0.000068743477 -425.645892941495 -0.000016593818 -425.645894850042 -0.000001908547 -425.645862103063 0.000032746979 -425.645863266184 -0.000001163121 -425.645863302133 -0.000000035950 -425.645863322203 -0.000000020069 -425.645863328691 -0.000000006489 -425.645863330155 -0.000000001463 -425.645863330487 -0.000000000333 -425.645863330524 -0.000000000036 -425.645863330526 -0.000000000002 -425.645863331 17 1.0007 4.206108455148e+02 -2.168060451032e+03 7.297395514729e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221118989 LenY= 3221067923 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. 1.0007 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.554235477959 -425.589496531807 -0.035261053848 -425.640812909006 -0.051316377199 -425.644589689747 -0.003776780741 -425.645765869010 -0.001176179262 -425.645839938406 -0.000074069397 -425.645857876741 -0.000017938334 -425.645860029487 -0.000002152747 -425.645860393372 -0.000000363885 -425.645834831295 0.000025562078 -425.645835925694 -0.000001094399 -425.645835947602 -0.000000021909 -425.645835961739 -0.000000014137 -425.645835964094 -0.000000002355 -425.645835964689 -0.000000000594 -425.645835964899 -0.000000000211 -425.645835964921 -0.000000000022 -425.645835964928 -0.000000000007 -425.645835964924 0.000000000004 -425.645835965 19 1.0009 4.206114762249e+02 -2.168470813255e+03 7.299436016579e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221118989 LenY= 3221067923 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. 1.0009 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.556838324578 -425.591646132122 -0.034807807545 -425.641241677929 -0.049595545806 -425.644808179916 -0.003566501987 -425.645890245765 -0.001082065849 -425.645961920987 -0.000071675222 -425.645978985948 -0.000017064961 -425.645981066151 -0.000002080203 -425.645967489945 0.000013576206 -425.645968552048 -0.000001062103 -425.645968588800 -0.000000036752 -425.645968611105 -0.000000022305 -425.645968617879 -0.000000006775 -425.645968619447 -0.000000001568 -425.645968619797 -0.000000000350 -425.645968619828 -0.000000000030 -425.645968619835 -0.000000000008 -425.645968619837 -0.000000000002 -425.645968620 18 1.0009 4.206212145297e+02 -2.168946208742e+03 7.301762511646e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221118989 LenY= 3221067923 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. 1.0009 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 0.000 114.268 0.603 106.972 -0.781 1.491 108.172 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C C C C C H C H C H H H H C C C H H H H H H 13 13 13 13 13 13 1 13 1 13 1 1 1 1 13 13 13 1 1 1 1 1 1 -0.01989 0.03374 0.03488 0.36903 0.01518 -0.01781 0.00384 -0.01750 0.00366 0.03645 0.00265 0.00695 0.00725 0.00367 -0.07145 0.04117 -0.20032 0.00051 0.00014 -0.01291 -0.00204 0.01357 0.01371 -11.17767 18.96353 19.60474 207.42817 8.53531 -10.01184 8.58214 -9.83608 8.18556 20.48968 5.92176 15.53638 16.20513 8.20685 -40.16303 23.13984 -112.59829 1.12899 0.30987 -28.84652 -4.54990 30.33701 30.63821 -3.98847 6.76666 6.99546 74.01553 3.04561 -3.57247 3.06232 -3.50976 2.92081 7.31123 2.11303 5.54377 5.78239 2.92841 -14.33117 8.25687 -40.17787 0.40285 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