Gaussian 16 2-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 22 22 (5D, 7F) def2SVP 120.107 0 1 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;16;5;8;9;10;14;15;17;18;19;20;21;22/rA:22nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.5427,.2053,.0144;1.3883,1.3119,-.0211;1.0003,-1.0242,.0336;2.76,1.0407,-.0427;1.0146,2.3415,-.0336;2.346,-1.3629,.0141;3.2345,-.2794,-.0253;3.4733,1.8681,-.0733;2.7184,-2.3909,.0299;4.312,-.4648,-.0413;-1.343,.535,.033;-3.2347,.8545,.0824;-1.8888,-.9007,.1211;-1.1604,1.1454,.9204;-1.2424,1.0051,-.9488;-3.3598,-.6187,-.2098;-3.5312,1.5909,-.6721;-3.4752,1.1723,1.1031;-1.7488,-1.2766,1.1455;-1.3544,-1.5867,-.5553;-4.0972,-1.164,.3974;-3.5819,-.8092,-1.27; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9716100.1.houk_pod_gold.q/Gau-36177.inp" -scrdir="/work/9716100.1.houk_pod_gold.q/" nproc=12 mem=24GB #p uwb97xd guess=(mix,always) def2svp irc=(LQA,calcfc,maxpoints=25) 1/10=4,18=10,26=3,38=1,42=25,44=3,45=2,172=1/1,23 2/12=2,17=6,18=5,29=1,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/10=4,18=10,26=3,42=25,44=3,45=2/23(2) 2/29=1/2 99/5=20/99 2/29=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 7/10=1,25=1/1,2,3,16 1/18=10,26=3,42=25,44=3,45=2/23(-8) 2/29=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/5=20,9=1/99 C-TS-benzyne-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 12 12 12 12 1 12 12 1 1 1 12 12 12 1 1 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 0 0 1 1 1 0 0 0 1 1 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 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Maximum points per path 25 Step size 0.100 bohr Integration scheme LQA Initial Hessian CalcFC Hessian evaluation All updating Hessian updating method Bofill 0.10000e-02 0.10000e-05 F 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. -10.30056 -10.29831 -10.29768 -10.29627 -10.28936 -0.94730 -0.92526 -0.83321 -0.82481 -0.77224 -0.74078 -0.68471 -0.66466 -0.63638 -0.58541 -0.58058 -0.54925 -0.53077 -0.52203 -0.50588 -0.47756 -0.47168 -0.46803 -0.45126 -0.44229 -0.42240 -0.40992 -0.36348 -0.32542 -0.32119 -0.29578 0.00556 0.06349 0.08634 0.12872 0.15072 0.15465 0.16612 0.19326 0.19786 0.21610 0.21952 0.22550 0.23179 0.23646 0.24388 0.25908 0.26725 0.28693 0.31718 0.35602 0.37687 0.39462 0.40180 0.43548 0.44638 0.46882 0.48227 0.50073 0.50924 0.51389 0.52679 0.55796 0.56724 0.57104 0.57255 0.60025 0.62306 0.63525 0.64081 0.64912 0.66630 0.68308 0.69291 0.69956 0.70617 0.72122 0.72904 0.73468 0.74708 0.75376 0.75828 0.76346 0.76701 0.77143 0.78301 0.78769 0.79468 0.79964 0.81496 0.82436 0.83112 0.83840 0.84305 0.85750 0.87497 0.90745 0.95088 0.96448 1.01500 1.03627 1.09571 1.14100 1.17490 1.19442 1.24225 1.28056 1.31049 1.32672 1.34244 1.34757 1.35847 1.37965 1.39274 1.41709 1.44251 1.46813 1.51211 1.54173 1.59935 1.60471 1.69348 1.74387 1.75779 1.78135 1.78308 1.80147 1.81153 1.82014 1.83584 1.84048 1.84238 1.85483 1.86332 1.86960 1.88210 1.89564 1.91003 1.92402 1.93166 1.95204 1.97629 1.99677 2.01503 2.02267 2.04389 2.04727 2.06404 2.10248 2.11483 2.14135 2.15434 2.19017 2.22053 2.23745 2.24460 2.27191 2.27922 2.30264 2.33750 2.35135 2.36912 2.37481 2.41419 2.42900 2.43948 2.44621 2.46120 2.47539 2.53750 2.54283 2.60431 2.61622 2.65969 2.69054 2.75040 2.76720 2.77932 2.80433 2.81800 2.88474 2.91091 2.92249 2.93862 2.95366 2.97997 3.01186 3.03847 3.08395 3.10717 3.12361 3.17593 3.22511 3.26096 3.66501 -10.32376 -10.32167 -10.30479 -10.30445 -10.30368 -10.30362 -10.30009 -10.29711 -10.29659 -10.27998 -0.94607 -0.93035 -0.83470 -0.81926 -0.77423 -0.74905 -0.68255 -0.66485 -0.63667 -0.58461 -0.58349 -0.55304 -0.52727 -0.52019 -0.50888 -0.48083 -0.47792 -0.46237 -0.44992 -0.44043 -0.42578 -0.41157 -0.37688 -0.32400 -0.31941 -0.25643 0.00179 0.06390 0.08976 0.12766 0.14914 0.15318 0.16568 0.19204 0.19633 0.21181 0.21791 0.22551 0.22894 0.23408 0.24356 0.26111 0.26815 0.28570 0.31705 0.35552 0.37628 0.39448 0.40357 0.43874 0.44689 0.46729 0.48468 0.49890 0.51274 0.51468 0.52715 0.55337 0.56138 0.56893 0.57337 0.59931 0.62637 0.63644 0.63925 0.64844 0.67067 0.68330 0.69167 0.70002 0.70579 0.71923 0.72698 0.73216 0.74875 0.75227 0.75815 0.76148 0.76699 0.77203 0.78174 0.78693 0.79521 0.79951 0.81310 0.82246 0.83671 0.83788 0.84494 0.85763 0.87751 0.90791 0.94598 0.96575 1.01347 1.03679 1.09726 1.14089 1.17455 1.19448 1.24062 1.28111 1.30765 1.32228 1.34184 1.34861 1.35740 1.38060 1.39202 1.41558 1.44166 1.46749 1.51175 1.55315 1.59921 1.60589 1.68796 1.74305 1.75751 1.78168 1.78268 1.80124 1.81322 1.81915 1.83913 1.83960 1.84456 1.85461 1.86415 1.87056 1.88187 1.89572 1.90761 1.92457 1.92899 1.95200 1.97729 1.99679 2.01461 2.02445 2.04298 2.04638 2.06505 2.09917 2.11721 2.13229 2.15831 2.18978 2.21899 2.23900 2.24628 2.26908 2.28092 2.30432 2.33910 2.35516 2.36893 2.37416 2.41573 2.42841 2.44134 2.44872 2.45781 2.46959 2.53389 2.54243 2.60514 2.61482 2.65743 2.69124 2.75232 2.76551 2.78279 2.79967 2.81840 2.88216 2.90611 2.92296 2.93758 2.95948 2.97915 3.01320 3.03329 3.08404 3.10855 3.12424 3.17773 3.22187 3.26557 3.66843 -1.5490 1.0788 0.0186 1.8878 -54.8645 -58.6292 -62.5463 -0.4809 -0.3283 -0.1321 3.8155 0.0508 -3.8663 -0.4809 -0.3283 -0.1321 8.8553 5.0125 0.2802 3.4701 -0.7326 0.3496 -13.2360 1.2458 -0.3322 0.3957 -2084.3975 -419.7299 -97.0292 0.5570 -6.7356 -2.5552 -1.1384 0.2113 0.5807 -409.6746 -387.9418 -90.8437 -3.9479 0.1213 -1.5503 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;16;5;8;9;10;14;15;17;18;19;20;21;22/rA:22nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.4396,.1993,.0028;1.3534,1.2676,-.0188;1.0036,-1.0581,.0325;2.7265,1.0376,-.0328;.9712,2.2927,-.0377;2.3493,-1.3519,.0216;3.2307,-.2652,-.0174;3.4151,1.8849,-.0577;2.7204,-2.3796,.0401;4.3095,-.4389,-.0317;-1.05,.4468,-.0703;-3.8789,.8587,.1633;-1.9283,-.775,.1619;-1.316,1.237,.6477;-1.2649,.8697,-1.0658;-3.3981,-.4985,-.2305;-3.9082,1.6845,-.5577;-4.0732,1.1003,1.2132;-1.8649,-1.0726,1.2224;-1.5549,-1.6344,-.4218;-4.0339,-1.2782,.2251;-3.495,-.6135,-1.323; 0.000000 1.405961 0.000000 1.378411 2.352362 0.000000 2.436018 1.392327 2.713784 0.000000 2.160196 1.094163 3.351623 2.157813 0.000000 2.460367 2.802678 1.377374 2.419739 3.896822 0.000000 2.829613 2.423619 2.364541 1.397116 3.412999 1.399765 0.000000 3.420284 2.152465 3.805796 1.092024 2.477711 3.408645 2.158366 0.000000 3.443054 3.895450 2.166566 3.418071 4.989610 1.092885 2.175886 4.321831 0.000000 3.922372 3.413366 3.363992 2.164744 4.313441 2.163109 1.092785 2.490120 2.509357 0.000000 1.511762 2.540177 2.548065 3.822633 2.737421 3.846910 4.339860 4.690937 4.713512 5.432354 0.000000 4.371477 5.251393 5.246918 6.610753 5.061662 6.610341 7.200183 7.369115 7.352075 8.292896 2.868257 0.000000 2.565391 3.869615 2.948368 4.999052 4.225795 4.318524 5.187214 5.972792 4.919354 6.249837 1.522530 2.544379 0.000000 2.138864 2.751489 3.320598 4.104230 2.610687 4.530804 4.834426 4.827037 5.453595 5.909035 1.100251 2.635566 2.158430 0.000000 2.120520 2.847843 3.173143 4.126394 2.842916 4.379538 4.753754 4.893813 5.259701 5.818631 1.102750 2.888515 2.156889 1.753138 0.000000 3.907593 5.073532 4.444954 6.317444 5.188356 5.815850 6.636370 7.220107 6.406904 7.710438 2.536348 1.492738 1.546255 2.849286 2.668349 0.000000 4.628544 5.305546 5.656540 6.686842 4.944615 6.979364 7.420114 7.343076 7.798328 8.503945 3.152616 1.096704 3.238414 2.893610 2.812293 2.265611 0.000000 4.758367 5.567160 5.641536 6.913195 5.332208 6.977175 7.531686 7.635732 7.722661 8.613299 3.348741 1.094745 3.036909 2.817891 3.623973 2.257547 1.872080 0.000000 2.901015 4.168249 3.105573 5.206697 4.577837 4.390770 5.306069 6.185732 4.912349 6.332286 2.154945 2.984603 1.103300 2.442488 3.060769 2.188925 3.865996 3.098131 0.000000 2.742437 4.128255 2.661745 5.061846 4.685197 3.939456 4.994090 6.100748 4.364356 5.997793 2.170297 3.458138 1.103971 3.073416 2.601798 2.173507 4.070848 4.061268 1.765009 0.000000 4.716371 5.963459 5.045998 7.150696 6.153930 6.386810 7.338897 8.097625 6.846037 8.389446 3.459249 2.143329 2.165828 3.727094 3.734529 1.104374 3.066936 2.575863 2.396104 2.586630 0.000000 4.230729 5.361540 4.719380 6.564913 5.481291 6.042233 6.860110 7.455983 6.603710 7.912547 2.944753 2.126894 2.164640 3.472138 2.690543 1.102762 2.457065 3.115098 3.057312 2.370277 1.768885 0.000000 4.0337261 0.6227008 0.5490784 Grimme-D2 -0.0123710986 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= 210 210 210 210 210 MxSgAt= 22 MxSgA2= 22. 0 forward 120.107 0 1 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;16;5;8;9;10;14;15;17;18;19;20;21;22/rA:22nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.5427,.2053,.0144;1.3883,1.3119,-.0211;1.0003,-1.0242,.0336;2.76,1.0407,-.0427;1.0146,2.3415,-.0336;2.346,-1.3629,.0141;3.2345,-.2794,-.0253;3.4733,1.8681,-.0733;2.7184,-2.3909,.0299;4.312,-.4648,-.0413;-1.343,.535,.033;-3.2347,.8545,.0824;-1.8888,-.9007,.1211;-1.1604,1.1454,.9204;-1.2424,1.0051,-.9488;-3.3598,-.6187,-.2098;-3.5312,1.5909,-.6721;-3.4752,1.1723,1.1031;-1.7488,-1.2766,1.1455;-1.3544,-1.5867,-.5553;-4.0972,-1.164,.3974;-3.5819,-.8092,-1.27; 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;16;5;8;9;10;14;15;17;18;19;20;21;22/rA:22nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.5427,.2053,.0144;1.3883,1.3119,-.0211;1.0003,-1.0242,.0336;2.76,1.0407,-.0427;1.0146,2.3415,-.0336;2.346,-1.3629,.0141;3.2345,-.2794,-.0253;3.4733,1.8681,-.0733;2.7184,-2.3909,.0298;4.312,-.4648,-.0413;-1.3429,.535,.033;-3.2347,.8545,.0824;-1.8889,-.9007,.1211;-1.1604,1.1454,.9204;-1.2424,1.0051,-.9488;-3.3598,-.6187,-.2098;-3.5312,1.5908,-.6721;-3.4752,1.1723,1.1031;-1.7488,-1.2766,1.1455;-1.3544,-1.5867,-.5553;-4.0972,-1.164,.3974;-3.5819,-.8092,-1.27; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0123700506 1 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;16;5;8;9;10;14;15;17;18;19;20;21;22/rA:22nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.4925,.2107,.0144;1.3223,1.3248,-.0211;.933,-1.0113,.0337;2.6947,1.0514,-.0427;.9491,2.3543,-.0335;2.2805,-1.3526,.0141;3.169,-.2688,-.0253;3.4073,1.8794,-.0733;2.6541,-2.3803,.0299;4.2467,-.4538,-.0412;-1.4374,.5535,.0337;-3.2847,.8644,.0822;-1.9544,-.8917,.1209;-1.1987,1.1471,.9209;-1.2862,1.0082,-.9502;-3.4256,-.6098,-.2099;-3.5961,1.599,-.6697;-3.5403,1.181,1.1006;-1.813,-1.2658,1.1457;-1.4153,-1.5752,-.5542;-4.165,-1.1529,.3964;-3.6479,-.799,-1.2703; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0123678283 2 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;16;5;8;9;10;14;15;17;18;19;20;21;22/rA:22nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.5082,.205,.0143;1.3211,1.3273,-.0211;.9306,-1.0089,.0337;2.6944,1.0512,-.0427;.9488,2.3566,-.0335;2.2801,-1.3531,.014;3.1687,-.269,-.0253;3.4061,1.88,-.0732;2.6548,-2.3806,.0299;4.2465,-.4536,-.0411;-1.4665,.5611,.0344;-3.2702,.8636,.0819;-1.9546,-.8934,.1208;-1.1728,1.1359,.9192;-1.2654,.9988,-.9497;-3.4261,-.6115,-.21;-3.5956,1.5964,-.6672;-3.54,1.1789,1.0981;-1.812,-1.266,1.1459;-1.4113,-1.5743,-.5532;-4.1675,-1.1525,.3956;-3.6486,-.7997,-1.2705; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0123647649 3 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;16;5;8;9;10;14;15;17;18;19;20;21;22/rA:22nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.525,.1989,.0142;1.3198,1.3304,-.0212;.9284,-1.0064,.0338;2.6939,1.0511,-.0427;.9482,2.3591,-.0335;2.2796,-1.3538,.014;3.1683,-.2693,-.0253;3.4046,1.8808,-.0732;2.6554,-2.381,.03;4.2461,-.4535,-.041;-1.4952,.5684,.0352;-3.2561,.8631,.0816;-1.9548,-.8949,.1207;-1.1501,1.1225,.915;-1.2468,.9875,-.947;-3.4266,-.6131,-.2102;-3.5945,1.5939,-.6646;-3.5388,1.1767,1.0954;-1.8112,-1.2665,1.146;-1.4082,-1.5729,-.5524;-4.1699,-1.1516,.3951;-3.6493,-.8004,-1.2708; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0123604996 4 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;16;5;8;9;10;14;15;17;18;19;20;21;22/rA:22nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.541,.1957,.014;1.3194,1.3338,-.0213;.9282,-1.0068,.034;2.6934,1.0513,-.0427;.9462,2.3611,-.0335;2.2793,-1.3549,.014;3.1676,-.2696,-.0253;3.4039,1.8811,-.0732;2.6557,-2.3816,.03;4.2453,-.4536,-.0409;-1.5253,.576,.036;-3.2417,.8631,.0813;-1.955,-.8967,.1206;-1.132,1.1084,.9097;-1.2323,.9752,-.9431;-3.4272,-.6148,-.2103;-3.5938,1.5916,-.6617;-3.5373,1.1743,1.0927;-1.8108,-1.2678,1.1461;-1.4069,-1.5716,-.5525;-4.1727,-1.1502,.3948;-3.6502,-.8013,-1.2711; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0123553066 5 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;16;5;8;9;10;14;15;17;18;19;20;21;22/rA:22nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.5561,.1941,.0139;1.3198,1.3373,-.0214;.9296,-1.0091,.0342;2.6933,1.0517,-.0428;.9434,2.3629,-.0335;2.2796,-1.3564,.014;3.1669,-.2699,-.0253;3.4043,1.881,-.0732;2.6565,-2.3827,.03;4.2445,-.4537,-.0409;-1.5562,.5836,.0369;-3.2275,.8634,.0809;-1.9555,-.8986,.1206;-1.1197,1.0948,.9036;-1.2229,.9627,-.9383;-3.4278,-.6166,-.2105;-3.5929,1.5898,-.6585;-3.5354,1.1719,1.0901;-1.8109,-1.2699,1.146;-1.4068,-1.5706,-.5536;-4.1759,-1.1483,.3946;-3.6512,-.8024,-1.2715; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0123499816 6 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;16;5;8;9;10;14;15;17;18;19;20;21;22/rA:22nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.5718,.1922,.0137;1.3208,1.3415,-.0215;.9313,-1.0115,.0344;2.6937,1.0522,-.0428;.9408,2.365,-.0335;2.2805,-1.3584,.014;3.1662,-.2702,-.0253;3.4057,1.8807,-.0732;2.6582,-2.3843,.03;4.2438,-.4535,-.0409;-1.5873,.5909,.0378;-3.2141,.8639,.0804;-1.9563,-.9006,.1207;-1.1141,1.0828,.8968;-1.2198,.9508,-.9329;-3.4289,-.6183,-.2107;-3.5909,1.5888,-.6553;-3.5328,1.1695,1.0876;-1.8111,-1.2729,1.1456;-1.4071,-1.5689,-.5555;-4.1796,-1.1459,.3946;-3.6524,-.8035,-1.2718; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0123439824 7 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;16;5;8;9;10;14;15;17;18;19;20;21;22/rA:22nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.5886,.1907,.0136;1.3225,1.3464,-.0218;.9339,-1.0147,.0348;2.6947,1.053,-.0429;.938,2.3677,-.0336;2.2823,-1.3612,.0141;3.1657,-.2704,-.0254;3.4085,1.88,-.0733;2.6613,-2.3865,.0299;4.2433,-.453,-.041;-1.6184,.5977,.0389;-3.2028,.8646,.0798;-1.9579,-.9026,.121;-1.1142,1.0731,.8898;-1.2224,.9395,-.9278;-3.4307,-.6199,-.211;-3.5882,1.5891,-.6519;-3.53,1.1671,1.0853;-1.8116,-1.2769,1.145;-1.408,-1.566,-.5585;-4.1844,-1.1428,.3947;-3.6542,-.8049,-1.2722; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0123354555 8 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;16;5;8;9;10;14;15;17;18;19;20;21;22/rA:22nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.6076,.189,.0135;1.3255,1.3522,-.022;.9377,-1.0187,.0352;2.6971,1.0542,-.043;.9358,2.371,-.0338;2.2858,-1.3649,.0141;3.1658,-.2707,-.0254;3.4136,1.8788,-.0735;2.6667,-2.3894,.0298;4.2436,-.452,-.0412;-1.6483,.6036,.04;-3.1962,.8657,.0793;-1.961,-.9045,.1215;-1.1239,1.0689,.8832;-1.2344,.931,-.9236;-3.4342,-.6215,-.2114;-3.5864,1.5914,-.6487;-3.5292,1.165,1.0839;-1.8128,-1.2823,1.1438;-1.4101,-1.5614,-.5628;-4.1908,-1.1394,.3948;-3.6572,-.8065,-1.2726; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0123197112 9 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;16;5;8;9;10;14;15;17;18;19;20;21;22/rA:22nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.6286,.1879,.0135;1.3306,1.359,-.0225;.944,-1.0239,.0359;2.7016,1.056,-.0433;.9345,2.3753,-.0343;2.2919,-1.3695,.0143;3.1673,-.271,-.0255;3.4221,1.8773,-.0739;2.676,-2.3931,.0297;4.2454,-.45,-.0415;-1.674,.6076,.0412;-3.2002,.8675,.0788;-1.9668,-.9055,.1222;-1.1272,1.0651,.877;-1.2437,.9197,-.9216;-3.4409,-.6226,-.2119;-3.5899,1.5957,-.6455;-3.5341,1.1625,1.0834;-1.8158,-1.2899,1.1417;-1.4143,-1.5539,-.5686;-4.2015,-1.1356,.3941;-3.6636,-.809,-1.2731; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0122968003 10 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;16;5;8;9;10;14;15;17;18;19;20;21;22/rA:22nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.6459,.1857,.0138;1.3375,1.3628,-.0228;.9506,-1.0267,.0364;2.7084,1.0569,-.0436;.9389,2.3767,-.035;2.2998,-1.3732,.0144;3.172,-.2717,-.0256;3.4335,1.8746,-.0745;2.6863,-2.3958,.0294;4.2509,-.4483,-.0422;-1.69,.6105,.0421;-3.21,.8683,.0788;-1.974,-.9058,.1225;-1.1727,1.0858,.8753;-1.2849,.9323,-.9218;-3.4488,-.6239,-.2123;-3.6032,1.5991,-.6455;-3.5502,1.1631,1.0845;-1.8212,-1.2942,1.1399;-1.4227,-1.5494,-.5734;-4.2078,-1.138,.3936;-3.6701,-.81,-1.2736; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0122706052 11 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;16;5;8;9;10;14;15;17;18;19;20;21;22/rA:22nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.6594,.1856,.0139;1.3451,1.3656,-.0232;.9596,-1.0305,.0371;2.7161,1.0577,-.0439;.9433,2.3793,-.0359;2.3086,-1.3761,.0146;3.1782,-.272,-.0258;3.4429,1.8738,-.0753;2.6976,-2.3981,.0293;4.2571,-.4473,-.0427;-1.7064,.614,.0431;-3.2269,.8687,.0791;-1.9827,-.9037,.1226;-1.1507,1.0788,.8725;-1.275,.9223,-.9219;-3.4592,-.6247,-.2128;-3.6201,1.5977,-.6435;-3.5668,1.1593,1.0836;-1.8284,-1.2975,1.138;-1.4295,-1.5418,-.5767;-4.2203,-1.1392,.3914;-3.6806,-.8128,-1.2741; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0122419324 12 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;16;5;8;9;10;14;15;17;18;19;20;21;22/rA:22nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.6724,.1839,.0144;1.354,1.3668,-.0235;.9695,-1.0316,.0377;2.7253,1.0581,-.0444;.9502,2.3794,-.0365;2.3189,-1.3779,.0147;3.1869,-.2724,-.0261;3.4515,1.8743,-.0761;2.7073,-2.3998,.0293;4.2658,-.447,-.0433;-1.7215,.6164,.044;-3.2417,.8687,.0793;-1.9941,-.9016,.1223;-1.1684,1.0794,.8713;-1.2897,.9237,-.9203;-3.4718,-.6258,-.2134;-3.6368,1.5969,-.643;-3.5812,1.1572,1.0843;-1.8385,-1.2965,1.1369;-1.4377,-1.5372,-.577;-4.2317,-1.1419,.3906;-3.6917,-.8138,-1.275; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0122088049 13 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;16;5;8;9;10;14;15;17;18;19;20;21;22/rA:22nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.682,.1835,.0146;1.3634,1.3664,-.0238;.98,-1.0326,.0382;2.7349,1.0577,-.0449;.9595,2.3787,-.0372;2.3296,-1.3793,.0149;3.1968,-.2727,-.0263;3.4611,1.8741,-.077;2.7182,-2.401,.0294;4.2758,-.4469,-.0439;-1.737,.6197,.0446;-3.257,.8683,.0799;-2.0055,-.8998,.1219;-1.1785,1.0813,.8721;-1.3076,.9301,-.9177;-3.4838,-.627,-.2142;-3.6544,1.5954,-.6428;-3.6008,1.1561,1.0847;-1.8503,-1.2939,1.1369;-1.4456,-1.5341,-.5761;-4.2417,-1.1463,.3896;-3.703,-.8142,-1.276; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0121768348 14 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;16;5;8;9;10;14;15;17;18;19;20;21;22/rA:22nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.6907,.1821,.0159;1.3726,1.366,-.024;.9912,-1.0321,.0385;2.7445,1.0573,-.0455;.9689,2.3786,-.0375;2.3404,-1.3805,.0149;3.2068,-.2731,-.0267;3.4708,1.8735,-.078;2.7297,-2.4019,.0293;4.2859,-.4469,-.0447;-1.7512,.6222,.0453;-3.2734,.8679,.0805;-2.0169,-.8975,.1216;-1.1977,1.0856,.8684;-1.3117,.9271,-.9202;-3.4962,-.6279,-.2149;-3.6723,1.5946,-.6415;-3.6158,1.1537,1.0854;-1.8625,-1.2927,1.1365;-1.4547,-1.5299,-.5766;-4.2538,-1.1491,.3881;-3.7154,-.8148,-1.2768; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0121394540 15 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;16;5;8;9;10;14;15;17;18;19;20;21;22/rA:22nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.6979,.1819,.0151;1.3817,1.3649,-.0242;1.0024,-1.032,.0392;2.7538,1.0564,-.0459;.98,2.378,-.0384;2.3512,-1.3817,.0155;3.2169,-.2736,-.0268;3.4804,1.8726,-.0792;2.7413,-2.4028,.0299;4.2963,-.447,-.0453;-1.766,.6253,.0456;-3.2874,.8673,.0805;-2.0277,-.8956,.1216;-1.1993,1.0845,.8742;-1.3437,.94,-.9125;-3.5078,-.6291,-.2158;-3.6933,1.5927,-.6404;-3.6339,1.151,1.0855;-1.8756,-1.2905,1.1367;-1.4657,-1.5278,-.5764;-4.2647,-1.1523,.3864;-3.7274,-.8157,-1.2777; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0121091190 16 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;16;5;8;9;10;14;15;17;18;19;20;21;22/rA:22nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.705,.181,.0167;1.3905,1.3638,-.0246;1.0137,-1.0311,.0394;2.7629,1.0554,-.0466;.9902,2.3774,-.0389;2.3617,-1.3829,.0155;3.2269,-.2743,-.0273;3.4891,1.8719,-.0803;2.7515,-2.404,.0304;4.3063,-.4473,-.0459;-1.78,.6288,.0464;-3.3034,.8664,.0821;-2.0382,-.8932,.1209;-1.2265,1.0931,.8692;-1.34,.9396,-.9188;-3.5191,-.6302,-.2165;-3.7064,1.5909,-.6394;-3.6542,1.1483,1.0864;-1.8864,-1.2871,1.1366;-1.4757,-1.5258,-.5765;-4.2742,-1.1569,.3849;-3.7377,-.8159,-1.2789; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0120732962 17 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;16;5;8;9;10;14;15;17;18;19;20;21;22/rA:22nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.7123,.1802,.0167;1.3995,1.363,-.0246;1.0256,-1.0301,.0399;2.7722,1.0545,-.047;.9989,2.3769,-.039;2.3727,-1.3843,.0159;3.2372,-.2749,-.0276;3.4979,1.8714,-.0812;2.7619,-2.4055,.0305;4.3165,-.4473,-.0467;-1.7942,.6312,.0468;-3.3191,.866,.0819;-2.0496,-.8907,.1211;-1.2315,1.0934,.8706;-1.3625,.9422,-.9142;-3.5314,-.6312,-.2173;-3.727,1.5909,-.6376;-3.6628,1.1458,1.0872;-1.8972,-1.2868,1.136;-1.4834,-1.5204,-.577;-4.2866,-1.1591,.3832;-3.7489,-.8169,-1.2799; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0120375123 18 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;16;5;8;9;10;14;15;17;18;19;20;21;22/rA:22nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.719,.1798,.0174;1.4086,1.3614,-.0248;1.0376,-1.0294,.0403;2.7816,1.0534,-.0476;1.009,2.3755,-.0394;2.3839,-1.3856,.0161;3.2478,-.2755,-.0279;3.5061,1.8712,-.0822;2.772,-2.4069,.0308;4.3272,-.4475,-.0473;-1.8099,.635,.0466;-3.3337,.8653,.0832;-2.0609,-.8885,.1207;-1.2465,1.0971,.8694;-1.3738,.9466,-.9147;-3.5432,-.6324,-.2182;-3.7421,1.5895,-.6362;-3.6872,1.1429,1.0888;-1.9087,-1.2827,1.1363;-1.4921,-1.5179,-.5751;-4.2962,-1.1636,.3816;-3.7591,-.8171,-1.2813; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0120010514 19 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;16;5;8;9;10;14;15;17;18;19;20;21;22/rA:22nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.7263,.1787,.018;1.4176,1.3605,-.0249;1.0498,-1.0284,.0406;2.7908,1.0525,-.0482;1.0185,2.3749,-.0396;2.3951,-1.3869,.0163;3.2581,-.2761,-.0283;3.5154,1.8704,-.0832;2.7833,-2.4083,.0311;4.3375,-.4474,-.0481;-1.8236,.6374,.0476;-3.3509,.8648,.0832;-2.0722,-.8859,.1209;-1.2604,1.1002,.8691;-1.3898,.9496,-.9139;-3.5553,-.6333,-.2192;-3.7624,1.5892,-.6346;-3.6928,1.1412,1.0896;-1.9207,-1.2809,1.1364;-1.5017,-1.514,-.5752;-4.3079,-1.1666,.3796;-3.77,-.8176,-1.2825; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0119620261 20 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;16;5;8;9;10;14;15;17;18;19;20;21;22/rA:22nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.7329,.1781,.0184;1.4265,1.3589,-.025;1.0618,-1.0278,.0411;2.8,1.0514,-.0487;1.0289,2.3738,-.04;2.4063,-1.3881,.0166;3.2686,-.2767,-.0286;3.5239,1.8698,-.0842;2.7943,-2.4094,.0315;4.3483,-.4473,-.0488;-1.8395,.6411,.0466;-3.3641,.8641,.085;-2.0834,-.8836,.1208;-1.2729,1.1046,.8671;-1.4054,.9533,-.9148;-3.5671,-.6343,-.2201;-3.7789,1.5876,-.632;-3.7217,1.1365,1.0915;-1.9328,-1.2772,1.1369;-1.5111,-1.5112,-.5741;-4.3189,-1.1703,.3772;-3.7809,-.8176,-1.2839; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0119249699 21 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;16;5;8;9;10;14;15;17;18;19;20;21;22/rA:22nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.7399,.177,.0191;1.4355,1.3576,-.0251;1.0736,-1.027,.0413;2.8093,1.0504,-.0493;1.0386,2.3729,-.0401;2.4174,-1.3894,.0167;3.279,-.2773,-.0291;3.5327,1.8692,-.0852;2.8051,-2.4107,.0318;4.3587,-.4473,-.0496;-1.8529,.644,.0477;-3.3822,.8633,.085;-2.0943,-.8809,.121;-1.2877,1.109,.867;-1.4202,.9579,-.9144;-3.5787,-.6353,-.2211;-3.797,1.5872,-.6307;-3.7257,1.1349,1.0922;-1.9447,-1.2738,1.1376;-1.5192,-1.5081,-.5724;-4.3293,-1.1744,.375;-3.7908,-.8177,-1.2854; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0118835143 22 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;16;5;8;9;10;14;15;17;18;19;20;21;22/rA:22nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.7467,.1762,.0195;1.4443,1.3562,-.0252;1.0859,-1.0263,.0419;2.8184,1.0495,-.0498;1.0484,2.372,-.0405;2.4288,-1.3905,.0171;3.2895,-.2777,-.0294;3.5415,1.8687,-.0863;2.8167,-2.4117,.0323;4.3693,-.4469,-.0504;-1.8688,.6468,.0467;-3.3949,.863,.0866;-2.106,-.8785,.1212;-1.2991,1.1109,.8644;-1.4346,.9584,-.9151;-3.5907,-.6361,-.2222;-3.8199,1.5861,-.6266;-3.7505,1.1294,1.0948;-1.9575,-1.271,1.1382;-1.5289,-1.5043,-.5716;-4.3418,-1.1769,.372;-3.8018,-.8176,-1.2869; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0118463796 23 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;16;5;8;9;10;14;15;17;18;19;20;21;22/rA:22nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.7535,.1752,.0199;1.4533,1.3546,-.0253;1.0977,-1.0255,.0423;2.8276,1.0485,-.0504;1.058,2.3706,-.0408;2.4399,-1.3917,.0173;3.3,-.2782,-.0298;3.5499,1.8683,-.0873;2.827,-2.413,.0327;4.3798,-.4469,-.051;-1.8822,.6504,.0469;-3.4131,.8617,.0877;-2.1171,-.8759,.1214;-1.3124,1.1169,.8636;-1.4509,.964,-.9155;-3.6024,-.6371,-.2234;-3.8267,1.5861,-.6257;-3.761,1.1277,1.0958;-1.9692,-1.2665,1.1392;-1.5381,-1.5022,-.5697;-4.3516,-1.1818,.3694;-3.811,-.8171,-1.2888; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0118006505 24 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;16;5;8;9;10;14;15;17;18;19;20;21;22/rA:22nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.7603,.1743,.0208;1.462,1.3532,-.0254;1.1098,-1.0251,.0426;2.8365,1.0477,-.0509;1.0681,2.3697,-.0408;2.451,-1.3929,.0175;3.3101,-.2786,-.0303;3.5587,1.8677,-.0884;2.839,-2.4139,.0329;4.3903,-.4464,-.0521;-1.8981,.6527,.0472;-3.425,.8621,.0877;-2.1285,-.8738,.1219;-1.3274,1.1191,.8617;-1.4648,.9651,-.916;-3.6136,-.6376,-.2245;-3.8659,1.5844,-.6214;-3.7765,1.1231,1.0978;-1.9828,-1.2634,1.1404;-1.5473,-1.4995,-.5676;-4.3638,-1.1844,.3658;-3.8213,-.8166,-1.2903; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0117652000 25 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;16;5;8;9;10;14;15;17;18;19;20;21;22/rA:22nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.7677,.173,.0208;1.4707,1.3521,-.0256;1.1209,-1.0246,.0433;2.8454,1.0469,-.0515;1.0767,2.3687,-.0415;2.4617,-1.394,.0179;3.32,-.2791,-.0305;3.5673,1.8671,-.0896;2.8497,-2.415,.0336;4.4002,-.4462,-.0526;-1.9105,.6561,.0456;-3.4431,.8602,.0905;-2.1392,-.8707,.1223;-1.339,1.1252,.8595;-1.4832,.9681,-.918;-3.6252,-.6385,-.2261;-3.8612,1.5851,-.6182;-3.7955,1.1182,1.1006;-1.9947,-1.2594,1.1414;-1.5536,-1.4953,-.5655;-4.375,-1.1875,.3623;-3.8305,-.8159,-1.2927; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0123710415 1 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;16;5;8;9;10;14;15;17;18;19;20;21;22/rA:22nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.4627,.2213,.0146;1.3241,1.3205,-.021;.9372,-1.0156,.0336;2.6951,1.0515,-.0427;.9497,2.3501,-.0336;2.2812,-1.3517,.0141;3.1696,-.2684,-.0253;3.409,1.8783,-.0733;2.6524,-2.3799,.0298;4.247,-.4542,-.0414;-1.3788,.538,.0324;-3.3149,.8662,.0826;-1.9536,-.8881,.1212;-1.2524,1.1651,.92;-1.329,1.0234,-.9474;-3.4243,-.606,-.2097;-3.5965,1.6042,-.6745;-3.5403,1.1851,1.1056;-1.8149,-1.2658,1.1453;-1.4237,-1.5766,-.5563;-4.1596,-1.1536,.3984;-3.6463,-.7978,-1.2697; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0123700332 2 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;16;5;8;9;10;14;15;17;18;19;20;21;22/rA:22nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.4484,.2261,.0146;1.3246,1.3185,-.021;.9389,-1.0174,.0335;2.6953,1.0514,-.0427;.9503,2.3482,-.0336;2.2815,-1.3512,.0141;3.1699,-.2682,-.0253;3.4095,1.8779,-.0733;2.6515,-2.3797,.0298;4.2471,-.4544,-.0414;-1.3492,.5301,.0317;-3.3306,.8672,.0829;-1.953,-.8862,.1214;-1.2786,1.1713,.9174;-1.3495,1.029,-.9442;-3.4236,-.604,-.2096;-3.5969,1.6069,-.6769;-3.5403,1.1873,1.108;-1.8159,-1.266,1.145;-1.4283,-1.5775,-.5573;-4.1565,-1.154,.3994;-3.6455,-.7972,-1.2694; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0123688370 3 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;16;5;8;9;10;14;15;17;18;19;20;21;22/rA:22nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.4348,.2303,.0147;1.3247,1.3166,-.0209;.9401,-1.0186,.0335;2.6953,1.0512,-.0426;.9511,2.3464,-.0337;2.2818,-1.3505,.0141;3.1703,-.268,-.0253;3.4095,1.8777,-.0733;2.6503,-2.3795,.0298;4.2474,-.4545,-.0415;-1.3193,.5221,.0311;-3.347,.8685,.0831;-1.9519,-.8842,.1215;-1.3025,1.1739,.9121;-1.3677,1.0318,-.9388;-3.4227,-.6016,-.2095;-3.5976,1.6097,-.6792;-3.5407,1.1897,1.1104;-1.817,-1.2665,1.1447;-1.4332,-1.579,-.5581;-4.1528,-1.1547,.4005;-3.6445,-.7966,-1.269; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0123686365 4 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;16;5;8;9;10;14;15;17;18;19;20;21;22/rA:22nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.4219,.2341,.0148;1.3244,1.3146,-.0209;.9409,-1.0194,.0334;2.6952,1.0508,-.0426;.9522,2.3448,-.0338;2.2819,-1.3497,.0142;3.1707,-.2677,-.0253;3.4089,1.8776,-.0732;2.6489,-2.3792,.0298;4.2477,-.4546,-.0416;-1.2894,.5139,.0304;-3.3642,.87,.0833;-1.9504,-.882,.1216;-1.3233,1.1736,.9054;-1.3827,1.0323,-.9323;-3.4215,-.5989,-.2093;-3.5989,1.6127,-.6815;-3.5415,1.1925,1.1126;-1.818,-1.2673,1.1442;-1.4385,-1.5812,-.5587;-4.1485,-1.1558,.4015;-3.6434,-.7959,-1.2686; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0123704101 5 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;16;5;8;9;10;14;15;17;18;19;20;21;22/rA:22nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.4097,.2375,.0149;1.3236,1.3126,-.0208;.9412,-1.0197,.0334;2.6949,1.0503,-.0426;.9533,2.3433,-.0338;2.2819,-1.3488,.0142;3.1712,-.2675,-.0253;3.4079,1.8776,-.0732;2.6472,-2.3789,.0297;4.248,-.4546,-.0417;-1.2596,.5054,.0297;-3.3824,.8716,.0836;-1.9483,-.8797,.1217;-1.3404,1.1708,.8978;-1.3942,1.0306,-.9253;-3.42,-.5958,-.209;-3.6006,1.616,-.6838;-3.5428,1.1957,1.1148;-1.8191,-1.2682,1.1437;-1.4445,-1.5843,-.5592;-4.1433,-1.1572,.4025;-3.642,-.795,-1.268; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0123749575 6 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;16;5;8;9;10;14;15;17;18;19;20;21;22/rA:22nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.3987,.2404,.0151;1.3224,1.3104,-.0208;.9411,-1.0195,.0334;2.6944,1.0496,-.0425;.9546,2.342,-.0339;2.2817,-1.3476,.0142;3.1717,-.2672,-.0253;3.4063,1.8778,-.0731;2.6453,-2.3783,.0297;4.2485,-.4545,-.0418;-1.2302,.4966,.0289;-3.4017,.8735,.0839;-1.9456,-.8774,.1217;-1.3533,1.1658,.8896;-1.4015,1.0269,-.9181;-3.4181,-.5923,-.2087;-3.6028,1.6195,-.6861;-3.5448,1.1994,1.1169;-1.82,-1.2694,1.1431;-1.4512,-1.5883,-.5595;-4.1371,-1.1591,.4034;-3.6403,-.7938,-1.2673; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0123827600 7 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;16;5;8;9;10;14;15;17;18;19;20;21;22/rA:22nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.3894,.2426,.0152;1.3207,1.3081,-.0207;.9407,-1.019,.0333;2.6935,1.0489,-.0425;.9557,2.3407,-.034;2.2813,-1.3462,.0142;3.1723,-.2668,-.0253;3.4041,1.8782,-.073;2.643,-2.3776,.0297;4.2491,-.4544,-.0419;-1.2015,.4875,.028;-3.4227,.8757,.0843;-1.9421,-.8749,.1217;-1.3619,1.1589,.8813;-1.4044,1.0214,-.9113;-3.4157,-.5882,-.2083;-3.6053,1.6233,-.6885;-3.5473,1.2038,1.1188;-1.8208,-1.2705,1.1424;-1.4585,-1.5931,-.5597;-4.1297,-1.1613,.4042;-3.6381,-.7921,-1.2665; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0123939853 8 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;16;5;8;9;10;14;15;17;18;19;20;21;22/rA:22nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.3825,.244,.0153;1.3188,1.3057,-.0206;.94,-1.0183,.0333;2.6923,1.048,-.0424;.9565,2.3392,-.034;2.2807,-1.3446,.0142;3.173,-.2665,-.0253;3.4012,1.8787,-.0729;2.6404,-2.3767,.0297;4.2497,-.4541,-.0419;-1.1744,.478,.027;-3.4458,.8782,.0848;-1.9377,-.8724,.1216;-1.3659,1.1506,.8732;-1.4027,1.0143,-.9055;-3.4127,-.5835,-.2078;-3.6084,1.6273,-.6909;-3.5509,1.2091,1.1205;-1.8213,-1.2716,1.1416;-1.4663,-1.5988,-.5597;-4.1209,-1.1641,.4048;-3.6352,-.7898,-1.2656; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0124080193 9 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;16;5;8;9;10;14;15;17;18;19;20;21;22/rA:22nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.379,.2443,.0155;1.3169,1.3033,-.0206;.9394,-1.0177,.0333;2.6907,1.047,-.0423;.9564,2.3374,-.0341;2.2799,-1.3428,.0142;3.1736,-.2661,-.0253;3.3975,1.8794,-.0728;2.6377,-2.3756,.0296;4.2502,-.4537,-.042;-1.1498,.4682,.0257;-3.4715,.8812,.0854;-1.9324,-.8698,.1214;-1.3656,1.1414,.8657;-1.3966,1.006,-.9014;-3.4089,-.5779,-.2071;-3.6123,1.6317,-.6934;-3.5563,1.2156,1.1219;-1.821,-1.2723,1.1408;-1.4744,-1.6052,-.5597;-4.1103,-1.1676,.4052;-3.6312,-.7865,-1.2645; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0124231910 10 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;16;5;8;9;10;14;15;17;18;19;20;21;22/rA:22nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.3793,.2433,.0158;1.3152,1.3012,-.0205;.9393,-1.0176,.0333;2.6888,1.0461,-.0422;.9553,2.3353,-.0341;2.2792,-1.3411,.0143;3.1741,-.2657,-.0253;3.3935,1.8803,-.0726;2.6352,-2.3744,.0296;4.2508,-.453,-.0421;-1.1291,.4586,.0242;-3.4998,.8846,.0863;-1.9263,-.8673,.1212;-1.362,1.1324,.859;-1.3875,.9971,-.8995;-3.4042,-.5716,-.2061;-3.6173,1.636,-.6957;-3.5639,1.2231,1.123;-1.8195,-1.2725,1.1401;-1.4823,-1.6114,-.5597;-4.0981,-1.1715,.405;-3.626,-.7821,-1.2634; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0124373841 11 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;16;5;8;9;10;14;15;17;18;19;20;21;22/rA:22nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.3828,.2412,.0161;1.3142,1.2994,-.0204;.9401,-1.0186,.0334;2.6871,1.0455,-.0421;.9529,2.3328,-.0341;2.279,-1.3398,.0143;3.1745,-.2652,-.0253;3.3899,1.8811,-.0725;2.6341,-2.3734,.0296;4.2512,-.4522,-.0422;-1.1126,.4499,.0223;-3.5305,.8883,.0874;-1.9198,-.8648,.1209;-1.3565,1.1249,.8532;-1.3767,.9883,-.9002;-3.399,-.5646,-.2049;-3.6236,1.6401,-.6977;-3.5748,1.2314,1.1237;-1.8168,-1.2719,1.1396;-1.4887,-1.6166,-.5597;-4.0853,-1.1758,.4039;-3.6194,-.7766,-1.2623; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0124486191 12 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;16;5;8;9;10;14;15;17;18;19;20;21;22/rA:22nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.388,.2382,.0164;1.314,1.298,-.0202;.9419,-1.0209,.0335;2.686,1.0453,-.042;.9499,2.3302,-.0342;2.28,-1.3395,.0144;3.1749,-.2646,-.0253;3.3875,1.8819,-.0724;2.6352,-2.3729,.0295;4.2516,-.4509,-.0423;-1.1,.4425,.0198;-3.5627,.8918,.0888;-1.9136,-.8622,.1207;-1.3516,1.12,.8476;-1.3661,.9802,-.9031;-3.3935,-.5573,-.2036;-3.6313,1.6437,-.699;-3.5895,1.2398,1.1241;-1.8128,-1.2705,1.1392;-1.4937,-1.6201,-.5601;-4.0729,-1.1803,.4015;-3.6114,-.77,-1.2615; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0124568332 13 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;16;5;8;9;10;14;15;17;18;19;20;21;22/rA:22nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.3933,.2345,.0168;1.3146,1.2967,-.02;.945,-1.0244,.0338;2.6858,1.0455,-.0419;.9469,2.3275,-.0342;2.2825,-1.34,.0144;3.1757,-.2638,-.0252;3.3865,1.8827,-.0724;2.6391,-2.3729,.0293;4.2524,-.4492,-.0424;-1.0901,.4371,.0168;-3.5957,.8947,.0906;-1.9083,-.8591,.1207;-1.3461,1.1176,.8411;-1.356,.9728,-.9081;-3.3885,-.55,-.2021;-3.6411,1.6465,-.699;-3.6086,1.2472,1.1245;-1.8081,-1.2682,1.139;-1.4984,-1.6217,-.5609;-4.0619,-1.1848,.3976;-3.6027,-.7624,-1.261; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0124588557 14 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;16;5;8;9;10;14;15;17;18;19;20;21;22/rA:22nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.3991,.2304,.0171;1.3159,1.2952,-.0197;.9491,-1.0287,.0341;2.6866,1.0459,-.0417;.9446,2.3245,-.0343;2.2867,-1.3414,.0145;3.1772,-.2631,-.0252;3.3868,1.8835,-.0724;2.6457,-2.3733,.0292;4.2542,-.447,-.0426;-1.0822,.4336,.0132;-3.629,.8967,.0928;-1.9041,-.8552,.121;-1.3448,1.1189,.8336;-1.3481,.9665,-.9142;-3.3846,-.543,-.2007;-3.6536,1.6489,-.6977;-3.6328,1.2531,1.1256;-1.8036,-1.2648,1.1391;-1.5041,-1.6219,-.5618;-4.0522,-1.19,.3925;-3.5936,-.7541,-1.261; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0124614912 15 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;16;5;8;9;10;14;15;17;18;19;20;21;22/rA:22nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.4029,.2264,.0172;1.3178,1.293,-.0194;.9542,-1.0336,.0346;2.6882,1.0464,-.0415;.942,2.3212,-.0344;2.2921,-1.3431,.0147;3.1796,-.2622,-.0251;3.388,1.8844,-.0723;2.6552,-2.3738,.0292;4.2568,-.4443,-.0427;-1.0752,.4324,.0088;-3.6609,.8973,.0956;-1.9021,-.8503,.1216;-1.3259,1.1198,.8256;-1.3293,.9585,-.9246;-3.3829,-.5366,-.1997;-3.6705,1.6497,-.6937;-3.6647,1.2545,1.1273;-1.7996,-1.2584,1.1402;-1.5064,-1.6188,-.5609;-4.0473,-1.1949,.3848;-3.5853,-.7449,-1.2621; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0124355301 16 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;16;5;8;9;10;14;15;17;18;19;20;21;22/rA:22nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.4119,.221,.0174;1.3199,1.2908,-.0189;.959,-1.0374,.035;2.6909,1.0459,-.0411;.9432,2.317,-.0344;2.2983,-1.3447,.0148;3.1838,-.2619,-.0252;3.389,1.8852,-.072;2.6637,-2.3744,.029;4.2617,-.4418,-.0433;-1.0726,.4318,.0041;-3.6881,.8975,.0988;-1.9004,-.8442,.1227;-1.3655,1.1376,.8118;-1.3483,.9582,-.929;-3.3814,-.5314,-.1991;-3.6905,1.6534,-.6894;-3.703,1.257,1.1304;-1.7989,-1.2517,1.1415;-1.5194,-1.621,-.5609;-4.036,-1.2061,.3786;-3.575,-.7341,-1.264; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0124256168 17 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;16;5;8;9;10;14;15;17;18;19;20;21;22/rA:22nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.4101,.2191,.0172;1.3237,1.2875,-.0185;.9653,-1.0413,.0356;2.6943,1.0458,-.0408;.944,2.314,-.0343;2.305,-1.3462,.0152;3.1883,-.2617,-.0251;3.3923,1.8854,-.0717;2.6742,-2.3749,.0292;4.2664,-.44,-.0435;-1.0687,.434,-.0015;-3.7136,.8957,.1029;-1.9018,-.8387,.1244;-1.3316,1.137,.8;-1.3234,.9479,-.9437;-3.3826,-.5268,-.1994;-3.7147,1.6529,-.6812;-3.7479,1.2494,1.1353;-1.7992,-1.2402,1.1456;-1.5189,-1.6166,-.5547;-4.0371,-1.2111,.3665;-3.5681,-.7243,-1.2672; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0124018371 18 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;16;5;8;9;10;14;15;17;18;19;20;21;22/rA:22nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.4175,.2144,.0168;1.3262,1.2848,-.018;.9705,-1.0456,.0359;2.6976,1.0454,-.0403;.9447,2.3104,-.0341;2.3118,-1.347,.0155;3.1938,-.2612,-.025;3.3934,1.8866,-.0711;2.6818,-2.3752,.0295;4.2719,-.4383,-.0438;-1.063,.4351,-.0082;-3.7403,.8926,.1078;-1.9043,-.8303,.1271;-1.334,1.1496,.7883;-1.3095,.9416,-.9555;-3.3859,-.5227,-.2009;-3.7375,1.6571,-.6734;-3.7927,1.2395,1.1444;-1.8032,-1.2262,1.1508;-1.5212,-1.6145,-.5452;-4.0386,-1.2159,.3554;-3.5643,-.7152,-1.2709; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0123685054 19 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;16;5;8;9;10;14;15;17;18;19;20;21;22/rA:22nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.4192,.2109,.0159;1.3308,1.2808,-.0176;.9779,-1.0479,.0365;2.7021,1.0444,-.0395;.9485,2.3059,-.0344;2.3193,-1.3481,.0164;3.2002,-.2614,-.0244;3.3963,1.8869,-.0702;2.6894,-2.3762,.0308;4.2785,-.4374,-.0432;-1.0611,.4377,-.0161;-3.7641,.8897,.1141;-1.9066,-.822,.1292;-1.3256,1.1585,.768;-1.3175,.94,-.9705;-3.3881,-.5188,-.2031;-3.769,1.6589,-.6585;-3.8425,1.2248,1.1525;-1.8097,-1.2083,1.1571;-1.5298,-1.6174,-.5359;-4.0346,-1.2266,.3449;-3.559,-.7053,-1.2756; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0123394431 20 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;16;5;8;9;10;14;15;17;18;19;20;21;22/rA:22nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.423,.2082,.0144;1.3341,1.2781,-.0174;.9821,-1.0507,.036;2.706,1.0435,-.0388;.9512,2.3032,-.0343;2.3252,-1.3485,.0167;3.2058,-.2616,-.0244;3.3992,1.8869,-.0688;2.6977,-2.376,.0314;4.2844,-.4363,-.0434;-1.0568,.4393,-.023;-3.7851,.885,.1198;-1.9108,-.8144,.1338;-1.3356,1.178,.7578;-1.2798,.9249,-.9807;-3.3916,-.5152,-.2058;-3.7948,1.663,-.6473;-3.8943,1.2075,1.1597;-1.8153,-1.1896,1.166;-1.5312,-1.6136,-.5213;-4.0371,-1.2322,.3289;-3.5509,-.6923,-1.282; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0123087836 21 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;16;5;8;9;10;14;15;17;18;19;20;21;22/rA:22nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.4279,.2054,.0143;1.3377,1.2759,-.0173;.9869,-1.0531,.0364;2.71,1.0425,-.0383;.9543,2.3006,-.0343;2.3307,-1.3492,.0174;3.211,-.2619,-.0237;3.4019,1.887,-.0678;2.7035,-2.3764,.0325;4.2897,-.4361,-.0425;-1.0555,.4411,-.0311;-3.8045,.8815,.1279;-1.9136,-.8066,.1375;-1.3176,1.1829,.7332;-1.3015,.9212,-1.003;-3.3933,-.5123,-.2102;-3.8168,1.6669,-.6343;-3.9425,1.1898,1.1697;-1.8257,-1.1678,1.1759;-1.5356,-1.6202,-.5039;-4.0384,-1.2411,.3102;-3.5418,-.679,-1.2898; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0122805036 22 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;16;5;8;9;10;14;15;17;18;19;20;21;22/rA:22nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.4268,.2038,.0112;1.3418,1.2725,-.0169;.9929,-1.0538,.0357;2.7143,1.0412,-.0368;.9586,2.2975,-.0346;2.3364,-1.3501,.0182;3.2167,-.2627,-.0227;3.405,1.8866,-.0658;2.7083,-2.3776,.0338;4.2953,-.4368,-.0409;-1.0522,.4431,-.0411;-3.8234,.8766,.1348;-1.9172,-.7991,.1434;-1.3275,1.2021,.7141;-1.2813,.9094,-1.0134;-3.395,-.5085,-.2138;-3.8501,1.6684,-.6125;-3.9796,1.167,1.1796;-1.834,-1.1467,1.1867;-1.542,-1.6229,-.4865;-4.0368,-1.2517,.2922;-3.5317,-.6637,-1.2968; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0122610783 23 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;16;5;8;9;10;14;15;17;18;19;20;21;22/rA:22nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.4348,.2018,.009;1.3458,1.2715,-.0176;.9958,-1.0564,.035;2.7187,1.0403,-.0359;.9627,2.2964,-.0356;2.3412,-1.3502,.0193;3.2219,-.2632,-.0214;3.4084,1.8865,-.0636;2.7134,-2.3777,.0358;4.3007,-.4367,-.0388;-1.0512,.4436,-.0495;-3.8444,.8708,.1448;-1.9219,-.7911,.1492;-1.3186,1.2092,.6949;-1.2787,.8956,-1.0322;-3.3974,-.5051,-.2198;-3.8609,1.6757,-.6016;-4.0203,1.1487,1.1884;-1.8442,-1.1238,1.1979;-1.5454,-1.6245,-.4661;-4.0379,-1.2576,.2712;-3.5212,-.6486,-1.3061; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0122414166 24 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;16;5;8;9;10;14;15;17;18;19;20;21;22/rA:22nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.4317,.2002,.0063;1.3484,1.2684,-.0175;1.0009,-1.0569,.0336;2.7218,1.0388,-.0339;.9649,2.2935,-.0357;2.3454,-1.3515,.0201;3.2259,-.2643,-.0196;3.4112,1.8855,-.0602;2.7186,-2.3787,.0373;4.3048,-.4374,-.0358;-1.0455,.4463,-.061;-3.8599,.8648,.1527;-1.9243,-.783,.1557;-1.3171,1.2312,.6679;-1.274,.8823,-1.0519;-3.3978,-.5012,-.2237;-3.8954,1.6723,-.5738;-4.0453,1.1218,1.2007;-1.8533,-1.0972,1.2108;-1.5477,-1.6285,-.4438;-4.0385,-1.2692,.2465;-3.5076,-.6288,-1.314; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0122254446 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= 209 209 209 209 209 MxSgAt= 22 MxSgA2= 22. 25 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;16;5;8;9;10;14;15;17;18;19;20;21;22/rA:22nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.4396,.1993,.0028;1.3534,1.2676,-.0188;1.0036,-1.0581,.0325;2.7265,1.0376,-.0328;.9712,2.2927,-.0377;2.3493,-1.3519,.0216;3.2307,-.2652,-.0174;3.4151,1.8849,-.0577;2.7204,-2.3796,.0401;4.3095,-.4389,-.0317;-1.05,.4468,-.0703;-3.8789,.8587,.1633;-1.9283,-.775,.1619;-1.316,1.237,.6477;-1.2649,.8697,-1.0658;-3.3981,-.4985,-.2305;-3.9082,1.6845,-.5577;-4.0732,1.1003,1.2132;-1.8649,-1.0726,1.2224;-1.5549,-1.6344,-.4218;-4.0339,-1.2782,.2251;-3.495,-.6135,-1.323; 1 open 1 0 1 -387.553460583510 -387.593399707877 -0.039939124366 -387.641136051111 -0.047736343234 -387.648758372748 -0.007622321637 -387.649902601213 -0.001144228465 -387.650661777930 -0.000759176717 -387.650921950163 -0.000260172233 -387.651028627492 -0.000106677329 -387.651100927903 -0.000072300411 -387.651123861959 -0.000022934056 -387.651129055352 -0.000005193393 -387.651129996506 -0.000000941155 -387.651167553461 -0.000037556954 -387.651167903031 -0.000000349570 -387.651167955164 -0.000000052134 -387.651167978653 -0.000000023489 -387.651168017113 -0.000000038460 -387.651168041371 -0.000000024258 -387.651168049248 -0.000000007877 -387.651168049925 -0.000000000677 -387.651168050157 -0.000000000232 -387.651168050310 -0.000000000153 -387.651168050362 -0.000000000052 -387.651168050389 -0.000000000027 -387.651168050393 -0.000000000004 -387.651168050396 -0.000000000003 -387.651168050 26 0.5507 3.831109911707e+02 -1.834294661464e+03 5.942921499136e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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. 0.5507 Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6599 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=824574751. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 63 vectors produced by pass 0 Test12= 1.71D-14 1.45D-09 XBig12= 2.42D-01 1.89D-01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.71D-14 1.45D-09 XBig12= 5.09D-02 6.70D-02. 63 vectors produced by pass 2 Test12= 1.71D-14 1.45D-09 XBig12= 1.90D-03 6.99D-03. 63 vectors produced by pass 3 Test12= 1.71D-14 1.45D-09 XBig12= 3.46D-05 1.59D-03. 63 vectors produced by pass 4 Test12= 1.71D-14 1.45D-09 XBig12= 5.40D-07 1.95D-04. 63 vectors produced by pass 5 Test12= 1.71D-14 1.45D-09 XBig12= 6.18D-09 1.49D-05. 63 vectors produced by pass 6 Test12= 1.71D-14 1.45D-09 XBig12= 5.51D-11 9.48D-07. 42 vectors produced by pass 7 Test12= 1.71D-14 1.45D-09 XBig12= 3.72D-13 6.95D-08. 8 vectors produced by pass 8 Test12= 1.71D-14 1.45D-09 XBig12= 2.41D-15 4.42D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 491 with 69 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 185.375 -26.671 144.329 -1.442 -0.623 77.200 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C H C C H H H C C C H H C H H H H H H 13 13 13 13 1 13 13 1 1 1 13 13 13 1 1 13 1 1 1 1 1 1 -0.21664 0.05774 0.39171 -0.02458 -0.00200 0.00532 0.03890 0.00044 0.00394 0.00203 -0.03166 -0.22530 -0.08019 -0.01852 -0.01357 0.02340 0.00502 0.00553 0.00071 -0.00006 -0.00293 -0.00063 -121.77041 32.45293 220.17887 -13.81794 -4.46135 2.99026 21.86290 0.98896 8.81181 4.53798 -17.79850 -126.64152 -45.07168 -41.38288 -30.33213 13.15514 11.21932 12.35148 1.59392 -0.13882 -6.54473 -1.41010 -43.45071 11.58001 78.56530 -4.93058 -1.59192 1.06700 7.80123 0.35288 3.14427 1.61926 -6.35095 -45.18884 -16.08270 -14.76644 -10.82326 4.69408 4.00333 4.40732 0.56875 -0.04953 -2.33532 -0.50316 -40.61824 10.82513 73.44377 -4.60917 -1.48814 0.99744 7.29268 0.32988 2.93930 1.51371 -5.93694 -42.24306 -15.03429 -13.80384 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-5.415 1.27 4.145 -1.932 0.453 1.479 -1.806 0.424 1.383 4 C 13 0.8782 0.4762 -0.045 0.0336 0.0323 0.9989 -0.4771 0.8788 -0.0124 -0.0068 -7.0E-4 0.0075 -3.626 -0.356 3.981 -1.294 -0.127 1.421 -1.209 -0.119 1.328 5 H 1 0.0215 0.0215 0.9995 -0.0671 0.9975 -0.02 0.9975 0.0667 -0.0229 -0.0801 -0.0059 0.0859 -10.745 -0.785 11.53 -3.834 -0.28 4.114 -3.584 -0.262 3.846 6 C 13 0.7505 -0.6608 2.0E-4 0.0607 0.0692 0.9958 0.658 0.7473 -0.092 -0.0397 0.0152 0.0244 -5.323 2.045 3.278 -1.899 0.73 1.17 -1.775 0.682 1.093 7 C 13 0.8251 0.5644 -0.0256 0.015 0.0234 0.9996 -0.5647 0.8252 -0.0108 -0.0021 -4.0E-4 0.0025 -1.115 -0.225 1.34 -0.398 -0.08 0.478 -0.372 -0.075 0.447 8 H 1 0.0239 0.0305 0.9992 0.4205 0.9065 -0.0378 0.907 -0.4211 -0.0088 -0.0073 -0.0069 0.0143 -3.918 -3.689 7.607 -1.398 -1.316 2.714 -1.307 -1.231 2.537 9 H 1 -0.0025 1.0 0.002 0.0192 -0.002 0.9998 0.9998 0.0026 -0.0192 -0.0038 -0.0029 0.0066 -2.005 -1.525 3.531 -0.716 -0.544 1.26 -0.669 -0.509 1.178 10 H 1 0.2754 0.726 0.6302 -0.2031 -0.5968 0.7763 0.9396 -0.3418 -0.0169 -0.086 -0.0819 0.168 -11.546 -10.997 22.543 -4.12 -3.924 8.044 -3.851 -3.668 7.52 11 C 13 0.9989 0.0435 -0.0162 0.0133 0.0659 0.9977 -0.0445 0.9969 -0.0652 -0.5389 0.2671 0.2719 -72.322 35.838 36.484 -25.806 12.788 13.018 -24.124 11.954 12.17 12 C 13 -0.1942 0.8937 -0.4045 0.8264 0.3712 0.4233 -0.5285 0.2521 0.8107 -0.0339 0.011 0.0228 -4.543 1.482 3.061 -1.621 0.529 1.092 -1.515 0.494 1.021 13 C 13 0.9857 0.1632 -0.041 0.1235 -0.5358 0.8352 -0.1143 0.8284 0.5483 -0.0078 -0.0016 0.0094 -4.136 -0.88 5.016 -1.476 -0.314 1.79 -1.38 -0.293 1.673 14 H 1 0.9814 0.1891 -0.0328 -0.1039 0.667 0.7377 -0.1614 0.7206 -0.6743 -0.0085 -0.0016 0.0101 -4.544 -0.841 5.385 -1.621 -0.3 1.921 -1.516 -0.28 1.796 15 H 1 0.5668 0.8154 0.1176 -0.1668 -0.0262 0.9857 0.8068 -0.5783 0.1211 -0.0125 0.0021 0.0104 -1.679 0.282 1.397 -0.599 0.101 0.499 -0.56 0.094 0.466 16 C 13 0.3386 -0.644 0.686 0.9406 0.2515 -0.2282 -0.0256 0.7225 0.6909 -0.039 0.0053 0.0338 -20.827 2.802 18.025 -7.432 1.0 6.432 -6.947 0.935 6.013 17 H 1 -0.3079 0.2567 0.9161 0.9494 0.1449 0.2785 -0.0613 0.9556 -0.2883 -0.0399 0.0061 0.0338 -21.312 3.263 18.049 -7.605 1.164 6.44 -7.109 1.088 6.021 18 H 1 -0.2318 0.8052 -0.5458 0.4046 0.59 0.6987 0.8846 -0.0588 -0.4625 -0.0101 -1.0E-4 0.0102 -5.363 -0.068 5.431 -1.914 -0.024 1.938 -1.789 -0.023 1.812 19 H 1 -0.0949 0.9825 0.1605 -0.2357 -0.1788 0.9552 0.9672 0.0528 0.2485 -0.0123 -0.005 0.0173 -6.563 -2.664 9.227 -2.342 -0.951 3.292 -2.189 -0.889 3.078 20 H 1 0.3024 0.9496 -0.0828 -0.0685 0.1083 0.9918 0.9507 -0.2943 0.0978 -0.0077 0.0032 0.0046 -4.119 1.683 2.436 -1.47 0.6 0.869 -1.374 0.561 0.813 21 H 1 -6.09424893e-01 4.24444401e-01 7.30089885e-03 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 6 6 6 6 1 6 6 1 1 1 6 6 6 1 1 6 1 1 1 1 1 1 -0.000000108 -0.000000080 0.000000041 0.000000733 -0.000000343 -0.000000105 0.000000225 -0.000000264 0.000000002 -0.000000229 0.000000750 -0.000000160 0.000000058 -0.000000012 -0.000000300 -0.000000648 0.000000157 0.000000162 0.000000144 -0.000000577 0.000000007 -0.000000172 -0.000000599 -0.000000248 -0.000000042 -0.000000278 0.000000220 0.000000115 -0.000000308 -0.000000005 0.000000319 0.000000299 -0.000000129 -0.000000006 0.000000586 -0.000000382 0.000000100 -0.000000139 -0.000000103 -0.000000021 0.000000158 0.000000031 -0.000000100 -0.000000186 -0.000000040 0.000000148 0.000000156 0.000000130 0.000000196 -0.000000048 0.000000125 0.000000044 0.000000312 -0.000000130 -0.000000062 0.000000093 0.000000309 -0.000000331 0.000000160 0.000000252 -0.000000254 0.000000101 0.000000270 -0.000000110 0.000000061 0.000000053 0.000000750 0.000000263 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 0 1 -387.546770450562 -387.588582443414 -0.041811992852 -387.641849279711 -0.053266836297 -387.648931638471 -0.007082358760 -387.650654619742 -0.001722981271 -387.651961571137 -0.001306951395 -387.652530163209 -0.000568592072 -387.652813937076 -0.000283773867 -387.652981737546 -0.000167800470 -387.653055939722 -0.000074202175 -387.653083032474 -0.000027092752 -387.653094475054 -0.000011442581 -387.653099643442 -0.000005168388 -387.653101745290 -0.000002101848 -387.653145149530 -0.000043404240 -387.653145464888 -0.000000315358 -387.653145487905 -0.000000023018 -387.653145499089 -0.000000011184 -387.653145509409 -0.000000010320 -387.653145517925 -0.000000008515 -387.653145527611 -0.000000009686 -387.653145531081 -0.000000003470 -387.653145532995 -0.000000001914 -387.653145534236 -0.000000001241 -387.653145535014 -0.000000000778 -387.653145535403 -0.000000000389 -387.653145535471 -0.000000000068 -387.653145535484 -0.000000000013 -387.653145535486 -0.000000000003 -387.653145535487 -0.000000000001 -387.653145535 30 0.3221 3.830933066403e+02 -1.834650377631e+03 5.944671836719e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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. 0.3221 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -387.541004391059 -387.585263077509 -0.044258686450 -387.644662106716 -0.059399029208 -387.651894483848 -0.007232377132 -387.654278128755 -0.002383644906 -387.656110920802 -0.001832792047 -387.656964581785 -0.000853660984 -387.657471773575 -0.000507191789 -387.657847129512 -0.000375355937 -387.658026962633 -0.000179833121 -387.658134483303 -0.000107520670 -387.658201088809 -0.000066605506 -387.658249120441 -0.000048031632 -387.658266922940 -0.000017802499 -387.658269278493 -0.000002355553 -387.658269772439 -0.000000493946 -387.658269907864 -0.000000135425 -387.658318187042 -0.000048279178 -387.658318577573 -0.000000390531 -387.658318607129 -0.000000029556 -387.658318623504 -0.000000016375 -387.658318639475 -0.000000015971 -387.658318658106 -0.000000018631 -387.658318689192 -0.000000031086 -387.658318736607 -0.000000047414 -387.658318826735 -0.000000090128 -387.658318898837 -0.000000072102 -387.658318915764 -0.000000016927 -387.658318919314 -0.000000003551 -387.658318919893 -0.000000000579 -387.658318919981 -0.000000000088 -387.658318920001 -0.000000000020 -387.658318920006 -0.000000000005 -387.658318920007 -0.000000000001 -387.658318920 34 0.0898 3.830905348274e+02 -1.835103650929e+03 5.946795840068e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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. 0.0898 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -387.536366266371 -387.583388542920 -0.047022276549 -387.648958378535 -0.065569835615 -387.656574796991 -0.007616418456 -387.659478611983 -0.002903814992 -387.661743526134 -0.002264914151 -387.662836049676 -0.001092523542 -387.663572474567 -0.000736424892 -387.664177130470 -0.000604655903 -387.664455553130 -0.000278422660 -387.664652393959 -0.000196840829 -387.664805770261 -0.000153376302 -387.664909481425 -0.000103711164 -387.664949967447 -0.000040486023 -387.664963298971 -0.000013331524 -387.664968771283 -0.000005472312 -387.664971888439 -0.000003117155 -387.664972924109 -0.000001035670 -387.664973373551 -0.000000449443 -387.664973549581 -0.000000176029 -387.665017550886 -0.000044001305 -387.665017822673 -0.000000271787 -387.665017827908 -0.000000005234 -387.665017829110 -0.000000001203 -387.665017829492 -0.000000000382 -387.665017829676 -0.000000000184 -387.665017829941 -0.000000000265 -387.665017830298 -0.000000000357 -387.665017830891 -0.000000000592 -387.665017831966 -0.000000001076 -387.665017833260 -0.000000001294 -387.665017835263 -0.000000002003 -387.665017836779 -0.000000001516 -387.665017837334 -0.000000000555 -387.665017837418 -0.000000000084 -387.665017837423 -0.000000000005 -387.665017837423 -0.000000000001 -387.665017837 37 -0.0000 3.831310975310e+02 -1.835681422155e+03 5.949309071770e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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 -387.535299042812 -387.584463494843 -0.049164452032 -387.654215690911 -0.069752196068 -387.662382982217 -0.008167291306 -387.665568476446 -0.003185494229 -387.668047808184 -0.002479331738 -387.669294762161 -0.001246953976 -387.670230496618 -0.000935734457 -387.670918829994 -0.000688333376 -387.671209867182 -0.000291037188 -387.671457917738 -0.000248050556 -387.671628256852 -0.000170339113 -387.671714793324 -0.000086536472 -387.671744064216 -0.000029270892 -387.671748088306 -0.000004024090 -387.671748984709 -0.000000896402 -387.671749313168 -0.000000328460 -387.671793464768 -0.000044151599 -387.671793959618 -0.000000494851 -387.671793950591 0.000000009027 -387.671794002015 -0.000000051424 -387.671794005006 -0.000000002991 -387.671794005801 -0.000000000795 -387.671794006003 -0.000000000202 -387.671794006052 -0.000000000049 -387.671794006093 -0.000000000041 -387.671794006132 -0.000000000039 -387.671794006191 -0.000000000059 -387.671794006285 -0.000000000094 -387.671794006352 -0.000000000067 -387.671794006429 -0.000000000077 -387.671794006486 -0.000000000057 -387.671794006490 -0.000000000003 -387.671794006493 -0.000000000004 -387.671794006 34 -0.0000 3.831832567178e+02 -1.836149093582e+03 5.951213193974e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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 -387.537245863007 -387.587770233396 -0.050524370389 -387.659694999223 -0.071924765827 -387.668344241427 -0.008649242204 -387.671672994817 -0.003328753390 -387.674225608198 -0.002552613381 -387.675605953720 -0.001380345523 -387.676710813800 -0.001104860080 -387.677383747709 -0.000672933909 -387.677671105146 -0.000287357437 -387.677932556930 -0.000261451784 -387.678078830437 -0.000146273507 -387.678166879218 -0.000088048781 -387.678181544249 -0.000014665031 -387.678184284415 -0.000002740166 -387.678184726851 -0.000000442436 -387.678205947327 -0.000021220476 -387.678206216586 -0.000000269259 -387.678206218035 -0.000000001450 -387.678206232858 -0.000000014822 -387.678206236215 -0.000000003357 -387.678206239076 -0.000000002861 -387.678206243602 -0.000000004526 -387.678206246834 -0.000000003232 -387.678206249983 -0.000000003150 -387.678206254745 -0.000000004762 -387.678206259185 -0.000000004440 -387.678206261888 -0.000000002703 -387.678206262725 -0.000000000837 -387.678206262764 -0.000000000039 -387.678206262770 -0.000000000006 -387.678206263 31 0.0000 3.832285229349e+02 -1.836477718400e+03 5.952460303596e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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 -387.539527439371 -387.591137793237 -0.051610353866 -387.664456406342 -0.073318613106 -387.673589009994 -0.009132603652 -387.677044863028 -0.003455853034 -387.679699254443 -0.002654391415 -387.681229694284 -0.001530439840 -387.682442673478 -0.001212979194 -387.683101546014 -0.000658872536 -387.683385112017 -0.000283566003 -387.683632773881 -0.000247661864 -387.683766299695 -0.000133525814 -387.683821272414 -0.000054972719 -387.683833837080 -0.000012564666 -387.683834456350 -0.000000619270 -387.683855094527 -0.000020638177 -387.683855461649 -0.000000367122 -387.683855482534 -0.000000020886 -387.683855497032 -0.000000014498 -387.683855504174 -0.000000007142 -387.683855509271 -0.000000005097 -387.683855513419 -0.000000004148 -387.683855515609 -0.000000002190 -387.683855517316 -0.000000001707 -387.683855518843 -0.000000001527 -387.683855520544 -0.000000001701 -387.683855523285 -0.000000002741 -387.683855525017 -0.000000001732 -387.683855525208 -0.000000000190 -387.683855525211 -0.000000000004 -387.683855525213 -0.000000000001 -387.683855525 31 0.0000 3.832776303903e+02 -1.836735735386e+03 5.953343221390e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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 -387.541620817802 -387.594063089449 -0.052442271647 -387.668116808896 -0.074053719447 -387.677774735106 -0.009657926210 -387.681328614648 -0.003553879542 -387.684092616469 -0.002764001821 -387.685766681043 -0.001674064574 -387.687058004046 -0.001291323003 -387.687684722804 -0.000626718758 -387.687953618597 -0.000268895792 -387.688190837394 -0.000237218797 -387.688327430371 -0.000136592977 -387.688370740540 -0.000043310169 -387.688378235317 -0.000007494776 -387.688387851900 -0.000009616583 -387.688388265172 -0.000000413272 -387.688388335814 -0.000000070642 -387.688388411383 -0.000000075569 -387.688388454412 -0.000000043029 -387.688388506999 -0.000000052587 -387.688388514148 -0.000000007149 -387.688388515318 -0.000000001170 -387.688388515622 -0.000000000304 -387.688388515723 -0.000000000101 -387.688388515783 -0.000000000060 -387.688388515877 -0.000000000094 -387.688388516069 -0.000000000192 -387.688388516314 -0.000000000245 -387.688388516370 -0.000000000056 -387.688388516374 -0.000000000004 -387.688388516374 0.000000000000 -387.688388516 31 0.0000 3.833248840754e+02 -1.836798089011e+03 5.953264859141e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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 -387.542471636202 -387.595733517566 -0.053261881364 -387.670757555583 -0.075024038018 -387.680663189568 -0.009905633985 -387.684314417267 -0.003651227698 -387.687197192090 -0.002882774823 -387.689000000391 -0.001802808301 -387.690356857167 -0.001356856776 -387.690975900973 -0.000619043806 -387.691256338634 -0.000280437660 -387.691467598628 -0.000211259994 -387.691580305705 -0.000112707078 -387.691614652916 -0.000034347211 -387.691620281771 -0.000005628855 -387.691626189436 -0.000005907664 -387.691626568480 -0.000000379044 -387.691626615856 -0.000000047376 -387.691626653198 -0.000000037342 -387.691626672418 -0.000000019220 -387.691626697109 -0.000000024691 -387.691626705365 -0.000000008256 -387.691626708481 -0.000000003116 -387.691626710193 -0.000000001712 -387.691626711377 -0.000000001184 -387.691626712567 -0.000000001190 -387.691626715878 -0.000000003312 -387.691626717902 -0.000000002024 -387.691626718087 -0.000000000185 -387.691626718095 -0.000000000008 -387.691626718098 -0.000000000003 -387.691626718 30 0.0000 3.833673102618e+02 -1.836465069355e+03 5.951252826646e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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 -387.542789426122 -387.596659570047 -0.053870143925 -387.672346097081 -0.075686527034 -387.682537351692 -0.010191254611 -387.686265713272 -0.003728361580 -387.689255156557 -0.002989443285 -387.691164816786 -0.001909660229 -387.692551252005 -0.001386435219 -387.693167694218 -0.000616442213 -387.693452065705 -0.000284371487 -387.693650726106 -0.000198660401 -387.693759084332 -0.000108358226 -387.693784958554 -0.000025874222 -387.693788746643 -0.000003788089 -387.693789230962 -0.000000484319 -387.693791637994 -0.000002407033 -387.693791958053 -0.000000320058 -387.693791967311 -0.000000009258 -387.693791993824 -0.000000026513 -387.693791999827 -0.000000006003 -387.693792006570 -0.000000006743 -387.693792012814 -0.000000006244 -387.693792017081 -0.000000004267 -387.693792020741 -0.000000003660 -387.693792024128 -0.000000003388 -387.693792027333 -0.000000003204 -387.693792030355 -0.000000003022 -387.693792031109 -0.000000000754 -387.693792031132 -0.000000000023 -387.693792031140 -0.000000000008 -387.693792031 30 0.0000 3.833798110044e+02 -1.835369665577e+03 5.945610424519e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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 -387.542324888157 -387.596741770913 -0.054416882756 -387.673049185411 -0.076307414499 -387.683571380358 -0.010522194946 -387.687370098498 -0.003798718140 -387.690469172910 -0.003099074412 -387.692464202531 -0.001995029621 -387.693878110310 -0.001413907779 -387.694484258516 -0.000606148206 -387.694789071752 -0.000304813236 -387.694971558148 -0.000182486397 -387.695057925615 -0.000086367467 -387.695078174118 -0.000020248503 -387.695081732826 -0.000003558708 -387.695082545652 -0.000000812826 -387.695082928202 -0.000000382550 -387.695082982500 -0.000000054299 -387.695083008340 -0.000000025839 -387.695083036545 -0.000000028205 -387.695083061315 -0.000000024770 -387.695083067970 -0.000000006655 -387.695083068528 -0.000000000558 -387.695083068732 -0.000000000204 -387.695083068905 -0.000000000173 -387.695083069077 -0.000000000172 -387.695083069361 -0.000000000284 -387.695083069719 -0.000000000358 -387.695083069863 -0.000000000144 -387.695083069867 -0.000000000004 -387.695083069869 -0.000000000002 -387.695083070 30 -0.0000 3.833893351105e+02 -1.833839372930e+03 5.937891204110e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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 -387.544382803740 -387.598586106109 -0.054203302369 -387.674708446203 -0.076122340094 -387.685131940320 -0.010423494117 -387.688945889381 -0.003813949061 -387.692018183517 -0.003072294136 -387.694007639102 -0.001989455585 -387.695417423755 -0.001409784653 -387.696014800622 -0.000597376867 -387.696304044045 -0.000289243423 -387.696486648132 -0.000182604087 -387.696579240496 -0.000092592364 -387.696602173885 -0.000022933389 -387.696605920255 -0.000003746370 -387.696619671807 -0.000013751551 -387.696620041264 -0.000000369457 -387.696620056735 -0.000000015471 -387.696620120690 -0.000000063956 -387.696620138481 -0.000000017791 -387.696620158355 -0.000000019873 -387.696620167404 -0.000000009049 -387.696620168928 -0.000000001524 -387.696620169607 -0.000000000680 -387.696620170326 -0.000000000719 -387.696620171178 -0.000000000852 -387.696620172477 -0.000000001298 -387.696620173220 -0.000000000744 -387.696620173315 -0.000000000095 -387.696620173320 -0.000000000005 -387.696620173 29 0.0000 3.833497699629e+02 -1.832045989300e+03 5.929086271775e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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 -387.545120769341 -387.599490510855 -0.054369741513 -387.675948482509 -0.076457971655 -387.686334919727 -0.010386437218 -387.690195024328 -0.003860104601 -387.693306401690 -0.003111377362 -387.695349340113 -0.002042938423 -387.696758826955 -0.001409486842 -387.697340036231 -0.000581209276 -387.697630607642 -0.000290571410 -387.697800842278 -0.000170234636 -387.697890992480 -0.000090150202 -387.697912641873 -0.000021649394 -387.697915922749 -0.000003280875 -387.697937400422 -0.000021477673 -387.697937764091 -0.000000363669 -387.697937791395 -0.000000027304 -387.697937840707 -0.000000049312 -387.697937860409 -0.000000019702 -387.697937882788 -0.000000022380 -387.697937891066 -0.000000008278 -387.697937892242 -0.000000001176 -387.697937892701 -0.000000000459 -387.697937893100 -0.000000000399 -387.697937893523 -0.000000000423 -387.697937894269 -0.000000000746 -387.697937894844 -0.000000000575 -387.697937894962 -0.000000000118 -387.697937894969 -0.000000000007 -387.697937895 29 0.0000 3.833481927168e+02 -1.830389392596e+03 5.920779633410e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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 -387.547055843078 -387.601189588751 -0.054133745673 -387.677281702032 -0.076092113281 -387.687610212946 -0.010328510915 -387.691474551941 -0.003864338995 -387.694563106550 -0.003088554609 -387.696597714806 -0.002034608257 -387.697960438679 -0.001362723873 -387.698533495501 -0.000573056822 -387.698821245884 -0.000287750383 -387.699000350099 -0.000179104215 -387.699089400279 -0.000089050180 -387.699114993231 -0.000025592952 -387.699118209061 -0.000003215829 -387.699118663334 -0.000000454273 -387.699140748838 -0.000022085504 -387.699141051261 -0.000000302424 -387.699141051954 -0.000000000692 -387.699141087514 -0.000000035560 -387.699141092044 -0.000000004530 -387.699141097622 -0.000000005578 -387.699141103308 -0.000000005687 -387.699141107796 -0.000000004488 -387.699141111743 -0.000000003946 -387.699141115507 -0.000000003764 -387.699141118534 -0.000000003027 -387.699141120755 -0.000000002221 -387.699141120992 -0.000000000237 -387.699141121003 -0.000000000011 -387.699141121003 -0.000000000000 -387.699141121 30 -0.0000 3.833315856101e+02 -1.828618442596e+03 5.911994500908e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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 -387.548283982707 -387.602352127241 -0.054068144535 -387.678582632804 -0.076230505563 -387.688719453195 -0.010136820391 -387.692628949132 -0.003909495937 -387.695699214209 -0.003070265078 -387.697732020386 -0.002032806177 -387.699079181756 -0.001347161370 -387.699641356589 -0.000562174833 -387.699927816364 -0.000286459775 -387.700110211676 -0.000182395312 -387.700201155075 -0.000090943399 -387.700224995090 -0.000023840014 -387.700228044409 -0.000003049320 -387.700244461693 -0.000016417284 -387.700244860690 -0.000000398997 -387.700244915477 -0.000000054787 -387.700244941703 -0.000000026226 -387.700244969755 -0.000000028052 -387.700244984786 -0.000000015030 -387.700244990493 -0.000000005707 -387.700244992125 -0.000000001632 -387.700244992734 -0.000000000610 -387.700244993049 -0.000000000315 -387.700244993276 -0.000000000227 -387.700244993942 -0.000000000666 -387.700244994762 -0.000000000820 -387.700244994884 -0.000000000122 -387.700244994893 -0.000000000009 -387.700244994895 -0.000000000002 -387.700244995 30 -0.0000 3.833205729450e+02 -1.826943858052e+03 5.903671577015e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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 -387.550221736354 -387.603994164227 -0.053772427873 -387.679634146544 -0.075639982317 -387.689831200473 -0.010197053929 -387.693724166970 -0.003892966496 -387.696739636108 -0.003015469139 -387.698735449971 -0.001995813863 -387.700056526624 -0.001321076653 -387.700615665492 -0.000559138868 -387.700897909096 -0.000282243604 -387.701086854165 -0.000188945069 -387.701187263954 -0.000100409789 -387.701213196750 -0.000025932796 -387.701216278184 -0.000003081434 -387.701228722860 -0.000012444676 -387.701229074788 -0.000000351929 -387.701229110192 -0.000000035403 -387.701229143408 -0.000000033217 -387.701229163622 -0.000000020214 -387.701229186263 -0.000000022641 -387.701229193621 -0.000000007358 -387.701229194972 -0.000000001351 -387.701229195647 -0.000000000675 -387.701229196271 -0.000000000624 -387.701229196911 -0.000000000640 -387.701229198355 -0.000000001443 -387.701229199423 -0.000000001068 -387.701229199552 -0.000000000129 -387.701229199551 0.000000000001 -387.701229200 29 0.0000 3.833088365110e+02 -1.825311211667e+03 5.895563028665e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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 -387.551651462583 -387.605258042422 -0.053606579839 -387.681047901176 -0.075789858754 -387.690871315490 -0.009823414314 -387.694804978047 -0.003933662556 -387.697774290245 -0.002969312198 -387.699752821721 -0.001978531477 -387.701051954818 -0.001299133097 -387.701605300598 -0.000553345779 -387.701881210697 -0.000275910100 -387.702070830111 -0.000189619414 -387.702172973031 -0.000102142919 -387.702200246226 -0.000027273196 -387.702204495659 -0.000004249433 -387.702220618201 -0.000016122542 -387.702220967726 -0.000000349524 -387.702221012163 -0.000000044438 -387.702221047925 -0.000000035762 -387.702221076372 -0.000000028447 -387.702221104563 -0.000000028190 -387.702221113783 -0.000000009220 -387.702221116644 -0.000000002861 -387.702221118750 -0.000000002106 -387.702221120914 -0.000000002164 -387.702221123849 -0.000000002935 -387.702221128536 -0.000000004687 -387.702221129682 -0.000000001146 -387.702221129758 -0.000000000077 -387.702221129759 -0.000000000001 -387.702221130 29 0.0000 3.832968088308e+02 -1.823727008435e+03 5.887709972630e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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 -387.553057837557 -387.606502151642 -0.053444314084 -387.682174186904 -0.075672035263 -387.691872769597 -0.009698582693 -387.695830520202 -0.003957750605 -387.698756761433 -0.002926241231 -387.700715405630 -0.001958644197 -387.701997516817 -0.001282111186 -387.702547878299 -0.000550361482 -387.702823019401 -0.000275141102 -387.703016955763 -0.000193936363 -387.703124990436 -0.000108034673 -387.703153027670 -0.000028037234 -387.703156218581 -0.000003190910 -387.703156741930 -0.000000523350 -387.703164826342 -0.000008084411 -387.703165097530 -0.000000271188 -387.703165105469 -0.000000007939 -387.703165124922 -0.000000019453 -387.703165129685 -0.000000004763 -387.703165135848 -0.000000006164 -387.703165142096 -0.000000006248 -387.703165147005 -0.000000004908 -387.703165151781 -0.000000004777 -387.703165156234 -0.000000004452 -387.703165160075 -0.000000003842 -387.703165163704 -0.000000003629 -387.703165164455 -0.000000000751 -387.703165164477 -0.000000000022 -387.703165164480 -0.000000000003 -387.703165164 30 0.0000 3.832891900641e+02 -1.822169869949e+03 5.879956243961e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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 -387.554808892846 -387.607957838956 -0.053148946111 -387.683292775657 -0.075334936700 -387.692848296471 -0.009555520815 -387.696821923589 -0.003973627117 -387.699692276022 -0.002870352434 -387.701622914332 -0.001930638310 -387.702870408988 -0.001247494656 -387.703413480055 -0.000543071068 -387.703677643945 -0.000264163890 -387.703874044049 -0.000196400104 -387.703993284239 -0.000119240190 -387.704022255539 -0.000028971300 -387.704026299061 -0.000004043522 -387.704034769176 -0.000008470114 -387.704035105530 -0.000000336354 -387.704035129510 -0.000000023980 -387.704035199155 -0.000000069645 -387.704035225202 -0.000000026047 -387.704035250578 -0.000000025376 -387.704035262533 -0.000000011954 -387.704035268160 -0.000000005628 -387.704035272390 -0.000000004229 -387.704035276647 -0.000000004257 -387.704035282644 -0.000000005997 -387.704035292388 -0.000000009744 -387.704035294076 -0.000000001688 -387.704035294166 -0.000000000090 -387.704035294167 -0.000000000001 -387.704035294 29 0.0000 3.832776422277e+02 -1.820590812596e+03 5.872117266163e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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 -387.555899305595 -387.608931805126 -0.053032499532 -387.684311454214 -0.075379649088 -387.693686568151 -0.009375113937 -387.697704265256 -0.004017697105 -387.700525640620 -0.002821375364 -387.702452265886 -0.001926625266 -387.703689621192 -0.001237355306 -387.704224957368 -0.000535336176 -387.704490055756 -0.000265098388 -387.704684050211 -0.000193994455 -387.704795063378 -0.000111013167 -387.704826570972 -0.000031507594 -387.704830072536 -0.000003501564 -387.704846696978 -0.000016624441 -387.704847004688 -0.000000307710 -387.704847031595 -0.000000026907 -387.704847060740 -0.000000029145 -387.704847077257 -0.000000016517 -387.704847093918 -0.000000016661 -387.704847100919 -0.000000007000 -387.704847103049 -0.000000002131 -387.704847104438 -0.000000001389 -387.704847105701 -0.000000001263 -387.704847107108 -0.000000001406 -387.704847110457 -0.000000003350 -387.704847111950 -0.000000001493 -387.704847112061 -0.000000000112 -387.704847112070 -0.000000000009 -387.704847112 29 0.0000 3.832715228457e+02 -1.819034652940e+03 5.864369923663e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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 -387.557452765894 -387.610211094732 -0.052758328838 -387.685206041378 -0.074994946646 -387.694539323802 -0.009333282424 -387.698573326147 -0.004034002345 -387.701326039614 -0.002752713466 -387.703225019297 -0.001898979683 -387.704440067417 -0.001215048120 -387.704968228819 -0.000528161403 -387.705233928229 -0.000265699409 -387.705422512686 -0.000188584457 -387.705535806053 -0.000113293367 -387.705569754367 -0.000033948314 -387.705574354055 -0.000004599688 -387.705596902449 -0.000022548394 -387.705597202008 -0.000000299558 -387.705597221285 -0.000000019278 -387.705597247358 -0.000000026073 -387.705597260705 -0.000000013347 -387.705597274373 -0.000000013668 -387.705597282539 -0.000000008166 -387.705597286055 -0.000000003516 -387.705597288878 -0.000000002823 -387.705597292108 -0.000000003230 -387.705597296034 -0.000000003926 -387.705597302121 -0.000000006088 -387.705597303560 -0.000000001439 -387.705597303656 -0.000000000095 -387.705597303658 -0.000000000002 -387.705597304 29 0.0000 3.832593405456e+02 -1.817499172088e+03 5.856749885992e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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 -387.558522514077 -387.611143054486 -0.052620540410 -387.686087900656 -0.074944846170 -387.695294607956 -0.009206707300 -387.699361800462 -0.004067192506 -387.702061371118 -0.002699570656 -387.703944276327 -0.001882905209 -387.705141693589 -0.001197417262 -387.705661263266 -0.000519569676 -387.705925646245 -0.000264382979 -387.706118152866 -0.000192506621 -387.706236622871 -0.000118470004 -387.706272629290 -0.000036006419 -387.706276806454 -0.000004177164 -387.706298799811 -0.000021993357 -387.706299091604 -0.000000291793 -387.706299104601 -0.000000012997 -387.706299146135 -0.000000041534 -387.706299161075 -0.000000014940 -387.706299177156 -0.000000016081 -387.706299187901 -0.000000010745 -387.706299193079 -0.000000005177 -387.706299197413 -0.000000004334 -387.706299202910 -0.000000005497 -387.706299209465 -0.000000006555 -387.706299217767 -0.000000008302 -387.706299219026 -0.000000001260 -387.706299219097 -0.000000000070 -387.706299219096 0.000000000000 -387.706299219 29 0.0000 3.832534164262e+02 -1.815972598544e+03 5.849151701958e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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 -387.559812641975 -387.612205729987 -0.052393088012 -387.686866388925 -0.074660658938 -387.696025761707 -0.009159372782 -387.700127700447 -0.004101938740 -387.702765961244 -0.002638260798 -387.704620095945 -0.001854134700 -387.705786685571 -0.001166589626 -387.706294720078 -0.000508034508 -387.706556424103 -0.000261704025 -387.706760266183 -0.000203842079 -387.706883116147 -0.000122849964 -387.706920273899 -0.000037157753 -387.706924279407 -0.000004005507 -387.706944288314 -0.000020008907 -387.706944606975 -0.000000318661 -387.706944629997 -0.000000023022 -387.706944668171 -0.000000038175 -387.706944688223 -0.000000020052 -387.706944704740 -0.000000016517 -387.706944714224 -0.000000009483 -387.706944718271 -0.000000004048 -387.706944721117 -0.000000002846 -387.706944724480 -0.000000003363 -387.706944728956 -0.000000004476 -387.706944736819 -0.000000007863 -387.706944738667 -0.000000001848 -387.706944738772 -0.000000000105 -387.706944738776 -0.000000000004 -387.706944738778 -0.000000000002 -387.706944739 30 0.0000 3.832424973314e+02 -1.814490963165e+03 5.841789432797e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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 -387.560804457647 -387.613050880989 -0.052246423341 -387.687733104049 -0.074682223061 -387.696675904552 -0.008942800503 -387.700826367049 -0.004150462497 -387.703405700292 -0.002579333242 -387.705246466817 -0.001840766525 -387.706388119435 -0.001141652618 -387.706891018194 -0.000502898759 -387.707151635549 -0.000260617356 -387.707357937932 -0.000206302383 -387.707484038248 -0.000126100316 -387.707521827457 -0.000037789209 -387.707526359801 -0.000004532343 -387.707543360883 -0.000017001083 -387.707543682470 -0.000000321587 -387.707543708185 -0.000000025714 -387.707543746149 -0.000000037964 -387.707543768069 -0.000000021921 -387.707543784968 -0.000000016898 -387.707543793365 -0.000000008398 -387.707543796533 -0.000000003168 -387.707543798598 -0.000000002065 -387.707543800865 -0.000000002267 -387.707543803944 -0.000000003080 -387.707543811146 -0.000000007201 -387.707543813496 -0.000000002350 -387.707543813650 -0.000000000154 -387.707543813658 -0.000000000009 -387.707543813661 -0.000000000003 -387.707543814 30 0.0000 3.832386651051e+02 -1.813008822765e+03 5.834405181882e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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 -387.561986960890 -387.613997619980 -0.052010659089 -387.688464457448 -0.074466837468 -387.697279723089 -0.008815265641 -387.701480140472 -0.004200417382 -387.703983272837 -0.002503132365 -387.705796762077 -0.001813489240 -387.706915829980 -0.001119067903 -387.707412267899 -0.000496437919 -387.707674284268 -0.000262016369 -387.707873413654 -0.000199129385 -387.708002884146 -0.000129470492 -387.708041956150 -0.000039072004 -387.708046403312 -0.000004447162 -387.708070494834 -0.000024091521 -387.708070762371 -0.000000267537 -387.708070772853 -0.000000010482 -387.708070807203 -0.000000034350 -387.708070819467 -0.000000012264 -387.708070830619 -0.000000011152 -387.708070837293 -0.000000006674 -387.708070840131 -0.000000002838 -387.708070842101 -0.000000001970 -387.708070844269 -0.000000002168 -387.708070847062 -0.000000002792 -387.708070853507 -0.000000006445 -387.708070855636 -0.000000002129 -387.708070855755 -0.000000000119 -387.708070855765 -0.000000000010 -387.708070855763 0.000000000002 -387.708070856 30 0.0000 3.832261914752e+02 -1.811563144530e+03 5.827227551117e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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 -387.562562173151 -387.614531304262 -0.051969131112 -387.689117335466 -0.074586031204 -387.697814316893 -0.008696981427 -387.702060657301 -0.004246340409 -387.704523035766 -0.002462378465 -387.706329074526 -0.001806038759 -387.707442527916 -0.001113453390 -387.707938176289 -0.000495648373 -387.708200692304 -0.000262516015 -387.708396311110 -0.000195618806 -387.708522522437 -0.000126211327 -387.708561735023 -0.000039212586 -387.708566584821 -0.000004849798 -387.708593175224 -0.000026590403 -387.708593410233 -0.000000235008 -387.708593412957 -0.000000002724 -387.708593445570 -0.000000032613 -387.708593453626 -0.000000008056 -387.708593461908 -0.000000008282 -387.708593467874 -0.000000005966 -387.708593470786 -0.000000002912 -387.708593473070 -0.000000002284 -387.708593475629 -0.000000002559 -387.708593478755 -0.000000003126 -387.708593484515 -0.000000005759 -387.708593486163 -0.000000001649 -387.708593486311 -0.000000000147 -387.708593486313 -0.000000000002 -387.708593486 29 0.0000 3.832251554577e+02 -1.810168965315e+03 5.820267141565e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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 -387.560753517263 -387.599494799984 -0.038741282721 -387.643302775939 -0.043807975955 -387.651836041318 -0.008533265379 -387.652604245400 -0.000768204082 -387.652999367123 -0.000395121722 -387.653089365080 -0.000089997957 -387.653123427351 -0.000034062271 -387.653144547820 -0.000021120469 -387.653151181639 -0.000006633819 -387.653152745143 -0.000001563504 -387.653182515791 -0.000029770648 -387.653182882654 -0.000000366862 -387.653182920606 -0.000000037953 -387.653182939366 -0.000000018760 -387.653182959352 -0.000000019986 -387.653182970786 -0.000000011435 -387.653182975246 -0.000000004460 -387.653182975892 -0.000000000646 -387.653182975995 -0.000000000104 -387.653182976013 -0.000000000018 -387.653182976021 -0.000000000008 -387.653182976 22 0.7259 3.831233785573e+02 -1.833942157250e+03 5.941161192654e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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. 0.7259 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -387.568214600344 -387.606393085539 -0.038178485195 -387.648175948897 -0.041782863357 -387.657694426543 -0.009518477646 -387.658314460740 -0.000620034197 -387.658578927067 -0.000264466327 -387.658623579054 -0.000044651987 -387.658640734097 -0.000017155043 -387.658653018595 -0.000012284499 -387.658658982657 -0.000005964062 -387.658661251864 -0.000002269207 -387.658693337788 -0.000032085923 -387.658693692668 -0.000000354880 -387.658693719900 -0.000000027232 -387.658693732809 -0.000000012909 -387.658693742571 -0.000000009763 -387.658693747640 -0.000000005069 -387.658693750041 -0.000000002402 -387.658693750641 -0.000000000600 -387.658693750836 -0.000000000195 -387.658693750864 -0.000000000028 -387.658693750869 -0.000000000005 -387.658693751 22 0.8354 3.831322662390e+02 -1.833668815687e+03 5.939738664736e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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. 0.8354 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -387.575750343760 -387.613796452717 -0.038046108957 -387.655123931124 -0.041327478407 -387.665511921626 -0.010387990502 -387.666139621930 -0.000627700305 -387.666413723221 -0.000274101290 -387.666463906207 -0.000050182987 -387.666483767797 -0.000019861589 -387.666497788346 -0.000014020549 -387.666503882607 -0.000006094261 -387.666506074345 -0.000002191738 -387.666526111227 -0.000020036883 -387.666526544773 -0.000000433545 -387.666526590384 -0.000000045612 -387.666526613578 -0.000000023194 -387.666526628326 -0.000000014748 -387.666526634028 -0.000000005702 -387.666526636649 -0.000000002621 -387.666526637512 -0.000000000863 -387.666526637901 -0.000000000389 -387.666526637974 -0.000000000073 -387.666526637983 -0.000000000009 -387.666526637986 -0.000000000003 -387.666526638 23 0.8994 3.831381512794e+02 -1.833503923939e+03 5.938812361417e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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. 0.8994 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -387.583268365458 -387.621428380763 -0.038160015305 -387.663378118113 -0.041949737349 -387.674365676918 -0.010987558805 -387.675069317877 -0.000703640959 -387.675397397396 -0.000328079519 -387.675459389694 -0.000061992298 -387.675482086184 -0.000022696490 -387.675495681970 -0.000013595786 -387.675501059450 -0.000005377480 -387.675503505844 -0.000002446394 -387.675527015294 -0.000023509450 -387.675527407721 -0.000000392427 -387.675527444113 -0.000000036393 -387.675527463736 -0.000000019623 -387.675527476391 -0.000000012655 -387.675527483014 -0.000000006623 -387.675527486282 -0.000000003267 -387.675527487092 -0.000000000810 -387.675527487382 -0.000000000290 -387.675527487424 -0.000000000042 -387.675527487428 -0.000000000004 -387.675527487 22 0.9375 3.831398972702e+02 -1.833432955900e+03 5.938344260601e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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. 0.9375 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -387.590668911812 -387.629047570536 -0.038378658724 -387.672359852447 -0.043312281911 -387.683477889069 -0.011118036622 -387.684268586967 -0.000790697898 -387.684640617551 -0.000372030584 -387.684706761796 -0.000066144245 -387.684729485560 -0.000022723764 -387.684741635560 -0.000012150000 -387.684746840858 -0.000005205297 -387.684749648417 -0.000002807560 -387.684763781368 -0.000014132951 -387.684764321812 -0.000000540444 -387.684764364951 -0.000000043139 -387.684764379004 -0.000000014053 -387.684764388983 -0.000000009979 -387.684764394230 -0.000000005247 -387.684764397271 -0.000000003040 -387.684764398356 -0.000000001085 -387.684764398624 -0.000000000268 -387.684764398676 -0.000000000052 -387.684764398679 -0.000000000002 -387.684764398678 0.000000000001 -387.684764399 23 0.9610 3.831407653043e+02 -1.833461793782e+03 5.938363843920e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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. 0.9610 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -387.597892933216 -387.636455594873 -0.038562661657 -387.681293954245 -0.044838359372 -387.692183895304 -0.010889941060 -387.693044495458 -0.000860600153 -387.693435018328 -0.000390522870 -387.693498879747 -0.000063861419 -387.693520529933 -0.000021650186 -387.693531555203 -0.000011025271 -387.693536903793 -0.000005348589 -387.693539946491 -0.000003042699 -387.693564175950 -0.000024229459 -387.693564530148 -0.000000354198 -387.693564552043 -0.000000021895 -387.693564562809 -0.000000010766 -387.693564568837 -0.000000006027 -387.693564572044 -0.000000003207 -387.693564574400 -0.000000002357 -387.693564575041 -0.000000000640 -387.693564575190 -0.000000000149 -387.693564575201 -0.000000000011 -387.693564575207 -0.000000000006 -387.693564575 22 0.9759 3.831441882003e+02 -1.833600287074e+03 5.938911115927e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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. 0.9759 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -387.604856673370 -387.643540579261 -0.038683905891 -387.689363151542 -0.045822572281 -387.700076894556 -0.010713743013 -387.700974541909 -0.000897647354 -387.701361732225 -0.000387190316 -387.701420595514 -0.000058863288 -387.701440981439 -0.000020385925 -387.701451369569 -0.000010388130 -387.701456929990 -0.000005560421 -387.701460072329 -0.000003142339 -387.701504508484 -0.000044436155 -387.701504873838 -0.000000365354 -387.701504891421 -0.000000017583 -387.701504900857 -0.000000009435 -387.701504904988 -0.000000004131 -387.701504907279 -0.000000002292 -387.701504909204 -0.000000001924 -387.701504909689 -0.000000000485 -387.701504909808 -0.000000000119 -387.701504909828 -0.000000000021 -387.701504909828 0.000000000000 -387.701504910 22 0.9857 3.831534939004e+02 -1.833847667820e+03 5.939969666398e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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. 0.9857 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -387.611203274435 -387.649965636699 -0.038762362263 -387.696403586175 -0.046437949477 -387.706902532655 -0.010498946480 -387.707813309602 -0.000910776947 -387.708185608678 -0.000372299076 -387.708239049784 -0.000053441106 -387.708258394743 -0.000019344959 -387.708268431594 -0.000010036851 -387.708274165558 -0.000005733964 -387.708277311129 -0.000003145572 -387.708319819252 -0.000042508123 -387.708320175685 -0.000000356433 -387.708320192846 -0.000000017161 -387.708320200208 -0.000000007363 -387.708320204153 -0.000000003945 -387.708320205957 -0.000000001804 -387.708320207367 -0.000000001410 -387.708320207844 -0.000000000477 -387.708320207977 -0.000000000133 -387.708320208001 -0.000000000024 -387.708320208001 -0.000000000000 -387.708320208 22 0.9923 3.831709660797e+02 -1.834191387284e+03 5.941467742955e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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. 0.9923 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -387.616729403260 -387.655561975829 -0.038832572569 -387.702689668752 -0.047127692923 -387.712600578077 -0.009910909325 -387.713501134454 -0.000900556376 -387.713853188203 -0.000352053749 -387.713901456790 -0.000048268587 -387.713919995914 -0.000018539124 -387.713929816660 -0.000009820747 -387.713935639017 -0.000005822357 -387.713938719442 -0.000003080425 -387.713963356474 -0.000024637032 -387.713963682072 -0.000000325598 -387.713963695764 -0.000000013691 -387.713963702746 -0.000000006983 -387.713963706004 -0.000000003258 -387.713963707458 -0.000000001454 -387.713963708647 -0.000000001189 -387.713963709019 -0.000000000372 -387.713963709125 -0.000000000106 -387.713963709144 -0.000000000019 -387.713963709146 -0.000000000001 -387.713963709 22 0.9966 3.831968999063e+02 -1.834594571866e+03 5.943223122008e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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. 0.9966 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -387.621549028162 -387.660436820253 -0.038887792090 -387.708252307372 -0.047815487119 -387.717262539161 -0.009010231789 -387.718130363919 -0.000867824758 -387.718459141359 -0.000328777440 -387.718502715884 -0.000043574525 -387.718520549822 -0.000017833938 -387.718530126605 -0.000009576782 -387.718535845686 -0.000005719081 -387.718538739069 -0.000002893383 -387.718566402590 -0.000027663521 -387.718566738315 -0.000000335725 -387.718566752432 -0.000000014117 -387.718566759353 -0.000000006920 -387.718566762564 -0.000000003212 -387.718566763916 -0.000000001352 -387.718566764940 -0.000000001024 -387.718566765325 -0.000000000385 -387.718566765425 -0.000000000100 -387.718566765450 -0.000000000025 -387.718566765449 0.000000000001 -387.718566765 22 0.9995 3.832279126978e+02 -1.834969734565e+03 5.944819834665e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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. 0.9995 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -387.625633334980 -387.664571872236 -0.038938537257 -387.712703543452 -0.048131671216 -387.721054896539 -0.008351353087 -387.721885123660 -0.000830227121 -387.722192037243 -0.000306913583 -387.722231902846 -0.000039865603 -387.722249151333 -0.000017248486 -387.722258497550 -0.000009346217 -387.722264051717 -0.000005554168 -387.722266726020 -0.000002674303 -387.722284895562 -0.000018169542 -387.722285254984 -0.000000359422 -387.722285270291 -0.000000015307 -387.722285277643 -0.000000007352 -387.722285280569 -0.000000002927 -387.722285281742 -0.000000001172 -387.722285282629 -0.000000000887 -387.722285283004 -0.000000000376 -387.722285283103 -0.000000000099 -387.722285283126 -0.000000000023 -387.722285283130 -0.000000000003 -387.722285283 22 1.0015 3.832578178873e+02 -1.835203068435e+03 5.945724723025e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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. 1.0015 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -387.629110893345 -387.668077776534 -0.038966883189 -387.716339743969 -0.048261967434 -387.724149551063 -0.007809807094 -387.724940726560 -0.000791175498 -387.725227572962 -0.000286846402 -387.725264490008 -0.000036917046 -387.725281284676 -0.000016794668 -387.725290410222 -0.000009125547 -387.725295798164 -0.000005387942 -387.725298276306 -0.000002478142 -387.725303399900 -0.000005123594 -387.725303731495 -0.000000331596 -387.725303743872 -0.000000012377 -387.725303750460 -0.000000006588 -387.725303753134 -0.000000002674 -387.725303754250 -0.000000001116 -387.725303755071 -0.000000000821 -387.725303755377 -0.000000000306 -387.725303755466 -0.000000000089 -387.725303755487 -0.000000000020 -387.725303755488 -0.000000000001 -387.725303755 22 1.0031 3.832805289682e+02 -1.835200777384e+03 5.945501485358e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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. 1.0031 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -387.632355836190 -387.671262499257 -0.038906663067 -387.719305335180 -0.048042835923 -387.726675689020 -0.007370353840 -387.727423314631 -0.000747625611 -387.727691071815 -0.000267757184 -387.727725536161 -0.000034464346 -387.727742018800 -0.000016482639 -387.727751002816 -0.000008984016 -387.727756233485 -0.000005230670 -387.727758512396 -0.000002278911 -387.727750825803 0.000007686594 -387.727751148934 -0.000000323132 -387.727751161951 -0.000000013017 -387.727751168253 -0.000000006302 -387.727751170883 -0.000000002629 -387.727751171931 -0.000000001048 -387.727751172719 -0.000000000788 -387.727751173028 -0.000000000309 -387.727751173112 -0.000000000083 -387.727751173132 -0.000000000021 -387.727751173133 -0.000000000001 -387.727751173 22 1.0044 3.832942332404e+02 -1.834927133289e+03 5.943978408427e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0044 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -387.635298705707 -387.674072027716 -0.038773322010 -387.721686749792 -0.047614722075 -387.728725167646 -0.007038417854 -387.729431612874 -0.000706445228 -387.729682540237 -0.000250927364 -387.729715104743 -0.000032564505 -387.729731408595 -0.000016303852 -387.729740324315 -0.000008915720 -387.729745445607 -0.000005121292 -387.729747561050 -0.000002115442 -387.729725620933 0.000021940117 -387.729725923580 -0.000000302648 -387.729725934850 -0.000000011270 -387.729725940795 -0.000000005945 -387.729725943104 -0.000000002309 -387.729725944036 -0.000000000932 -387.729725944766 -0.000000000731 -387.729725945026 -0.000000000260 -387.729725945101 -0.000000000075 -387.729725945117 -0.000000000016 -387.729725945120 -0.000000000003 -387.729725945 22 1.0056 3.832968351576e+02 -1.834366278353e+03 5.941090554987e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0056 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -387.638334129288 -387.676838752593 -0.038504623304 -387.723518980445 -0.046680227852 -387.730334853819 -0.006815873374 -387.730994180567 -0.000659326749 -387.731228846254 -0.000234665687 -387.731259829250 -0.000030982996 -387.731276054392 -0.000016225142 -387.731285013901 -0.000008959509 -387.731290093919 -0.000005080018 -387.731292149587 -0.000002055668 -387.731268424161 0.000023725426 -387.731268742245 -0.000000318084 -387.731268754071 -0.000000011826 -387.731268760165 -0.000000006095 -387.731268762402 -0.000000002236 -387.731268763290 -0.000000000888 -387.731268763950 -0.000000000660 -387.731268764194 -0.000000000244 -387.731268764282 -0.000000000088 -387.731268764302 -0.000000000020 -387.731268764300 0.000000000001 -387.731268764 22 1.0066 3.833028926754e+02 -1.833701793918e+03 5.937675450089e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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. 1.0066 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -387.639019586332 -387.677540375191 -0.038520788859 -387.724591803459 -0.047051428268 -387.731324115272 -0.006732311813 -387.731992550986 -0.000668435713 -387.732226652342 -0.000234101357 -387.732257393935 -0.000030741592 -387.732273614879 -0.000016220944 -387.732282512660 -0.000008897781 -387.732287611791 -0.000005099131 -387.732289666371 -0.000002054580 -387.732266698708 0.000022967663 -387.732267011349 -0.000000312641 -387.732267024000 -0.000000012651 -387.732267030315 -0.000000006316 -387.732267032655 -0.000000002340 -387.732267033549 -0.000000000894 -387.732267034195 -0.000000000646 -387.732267034430 -0.000000000235 -387.732267034527 -0.000000000097 -387.732267034548 -0.000000000021 -387.732267034545 0.000000000003 -387.732267035 22 1.0072 3.832719728563e+02 -1.832654961629e+03 5.932585429324e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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. 1.0072 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -387.642330048700 -387.680416385011 -0.038086336311 -387.725998854680 -0.045582469669 -387.732624589137 -0.006625734457 -387.733243191585 -0.000618602448 -387.733463397581 -0.000220205996 -387.733493061692 -0.000029664111 -387.733509403080 -0.000016341388 -387.733518433916 -0.000009030836 -387.733523610749 -0.000005176833 -387.733525652116 -0.000002041367 -387.733510505300 0.000015146816 -387.733510814429 -0.000000309128 -387.733510828762 -0.000000014333 -387.733510835557 -0.000000006795 -387.733510838035 -0.000000002478 -387.733510838920 -0.000000000885 -387.733510839513 -0.000000000594 -387.733510839759 -0.000000000246 -387.733510839864 -0.000000000105 -387.733510839881 -0.000000000017 -387.733510839887 -0.000000000006 -387.733510840 22 1.0082 3.832802332864e+02 -1.831862704106e+03 5.928544972680e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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. 1.0082 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -387.640692313092 -387.679404128126 -0.038711815033 -387.726679106939 -0.047274978813 -387.733526886204 -0.006847779265 -387.734200057537 -0.000673171333 -387.734431841152 -0.000231783616 -387.734462427243 -0.000030586091 -387.734478957437 -0.000016530194 -387.734488024536 -0.000009067099 -387.734493307084 -0.000005282548 -387.734495433231 -0.000002126147 -387.734491775053 0.000003658177 -387.734492067919 -0.000000292866 -387.734492082606 -0.000000014687 -387.734492089612 -0.000000007006 -387.734492092379 -0.000000002767 -387.734492093417 -0.000000001038 -387.734492094106 -0.000000000688 -387.734492094379 -0.000000000273 -387.734492094491 -0.000000000112 -387.734492094513 -0.000000000022 -387.734492094512 0.000000000000 -387.734492095 22 1.0088 3.832612849860e+02 -1.830828513098e+03 5.923463921114e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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. 1.0088 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -387.642958571354 -387.681288086913 -0.038329515559 -387.727636161788 -0.046348074875 -387.734357190201 -0.006721028413 -387.735001153180 -0.000643962979 -387.735224239605 -0.000223086425 -387.735254010695 -0.000029771090 -387.735270507335 -0.000016496640 -387.735279590995 -0.000009083660 -387.735284910058 -0.000005319063 -387.735287027219 -0.000002117161 -387.735293250687 -0.000006223468 -387.735293539194 -0.000000288507 -387.735293553909 -0.000000014714 -387.735293560895 -0.000000006986 -387.735293563630 -0.000000002735 -387.735293564641 -0.000000001011 -387.735293565305 -0.000000000664 -387.735293565569 -0.000000000264 -387.735293565682 -0.000000000113 -387.735293565702 -0.000000000020 -387.735293565710 -0.000000000007 -387.735293566 22 1.0094 3.832506172629e+02 -1.829804294197e+03 5.918384675759e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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. 1.0094 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -387.641182597109 -387.680076295713 -0.038893698604 -387.727898108134 -0.047821812422 -387.734919440998 -0.007021332863 -387.735619358755 -0.000699917757 -387.735855681889 -0.000236323135 -387.735886523383 -0.000030841494 -387.735903257222 -0.000016733839 -387.735912460126 -0.000009202904 -387.735917975267 -0.000005515141 -387.735920224100 -0.000002248833 -387.735927068562 -0.000006844462 -387.735927342612 -0.000000274050 -387.735927357307 -0.000000014695 -387.735927364615 -0.000000007308 -387.735927367562 -0.000000002947 -387.735927368716 -0.000000001154 -387.735927369465 -0.000000000749 -387.735927369758 -0.000000000294 -387.735927369871 -0.000000000112 -387.735927369890 -0.000000000019 -387.735927369892 -0.000000000002 -387.735927370 22 1.0099 3.832407088665e+02 -1.828940073937e+03 5.914118434222e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0099 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -387.639977258955 -387.679275028019 -0.039297769064 -387.728231604735 -0.048956576717 -387.735501015844 -0.007269411109 -387.736244387938 -0.000743372094 -387.736489014303 -0.000244626366 -387.736520548616 -0.000031534313 -387.736537387025 -0.000016838409 -387.736546609454 -0.000009222429 -387.736552207362 -0.000005597909 -387.736554506493 -0.000002299130 -387.736573483695 -0.000018977202 -387.736573749851 -0.000000266156 -387.736573764026 -0.000000014175 -387.736573771183 -0.000000007157 -387.736573774087 -0.000000002904 -387.736573775308 -0.000000001221 -387.736573776085 -0.000000000777 -387.736573776403 -0.000000000318 -387.736573776504 -0.000000000101 -387.736573776529 -0.000000000025 -387.736573776531 -0.000000000002 -387.736573777 22 1.0103 3.832203566429e+02 -1.827980182749e+03 5.909431864218e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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. 1.0103 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -387.642573638169 -387.681374596778 -0.038800958608 -387.729082157085 -0.047707560307 -387.736149991934 -0.007067834849 -387.736851077166 -0.000701085233 -387.737085269093 -0.000234191927 -387.737115865646 -0.000030596553 -387.737132672057 -0.000016806411 -387.737141905627 -0.000009233570 -387.737147502710 -0.000005597082 -387.737149750454 -0.000002247744 -387.737173671773 -0.000023921319 -387.737173963105 -0.000000291332 -387.737173977632 -0.000000014527 -387.737173984865 -0.000000007232 -387.737173987719 -0.000000002854 -387.737173988939 -0.000000001221 -387.737173989690 -0.000000000751 -387.737173990005 -0.000000000315 -387.737173990109 -0.000000000105 -387.737173990131 -0.000000000021 -387.737173990141 -0.000000000010 -387.737173990 22 1.0108 3.832173833058e+02 -1.827248911167e+03 5.905769128385e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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. 1.0108 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -387.638027408389 -387.677970542415 -0.039943134026 -387.728762616519 -0.050792074104 -387.736514709182 -0.007752092663 -387.737337094704 -0.000822385522 -387.737597356087 -0.000260261383 -387.737630242181 -0.000032886094 -387.737647410596 -0.000017168416 -387.737656800684 -0.000009390087 -387.737662650685 -0.000005850001 -387.737665126989 -0.000002476305 -387.737702515783 -0.000037388794 -387.737702822262 -0.000000306478 -387.737702837466 -0.000000015205 -387.737702844858 -0.000000007392 -387.737702848028 -0.000000003170 -387.737702849483 -0.000000001455 -387.737702850397 -0.000000000914 -387.737702850760 -0.000000000363 -387.737702850870 -0.000000000109 -387.737702850892 -0.000000000023 -387.737702850899 -0.000000000007 -387.737702851 22 1.0112 3.832017602373e+02 -1.826341998758e+03 5.901317882018e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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. 1.0112 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -387.642705873329 -387.681657073576 -0.038951200247 -387.729833654689 -0.048176581113 -387.737071625971 -0.007237971282 -387.737794363477 -0.000722737505 -387.738031604627 -0.000237241150 -387.738062455042 -0.000030850415 -387.738079380228 -0.000016925186 -387.738088714432 -0.000009334204 -387.738094438206 -0.000005723773 -387.738096750319 -0.000002312114 -387.738142830716 -0.000046080396 -387.738143140195 -0.000000309479 -387.738143154895 -0.000000014701 -387.738143161953 -0.000000007058 -387.738143164905 -0.000000002952 -387.738143166203 -0.000000001298 -387.738143167014 -0.000000000811 -387.738143167362 -0.000000000348 -387.738143167461 -0.000000000100 -387.738143167486 -0.000000000025 -387.738143167492 -0.000000000006 -387.738143167 22 1.0116 3.832002210746e+02 -1.825869643923e+03 5.898929826705e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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. 1.0116 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -387.637458779742 -387.677675509206 -0.040216729464 -387.729312319392 -0.051636810186 -387.737321359790 -0.008009040398 -387.738181381878 -0.000860022088 -387.738447414739 -0.000266032861 -387.738480741794 -0.000033327056 -387.738497995426 -0.000017253631 -387.738507409313 -0.000009413887 -387.738513353099 -0.000005943786 -387.738515880319 -0.000002527220 -387.738567982392 -0.000052102073 -387.738568308387 -0.000000325995 -387.738568323599 -0.000000015212 -387.738568330805 -0.000000007206 -387.738568334169 -0.000000003364 -387.738568335677 -0.000000001508 -387.738568336635 -0.000000000958 -387.738568337015 -0.000000000380 -387.738568337127 -0.000000000112 -387.738568337146 -0.000000000019 -387.738568337152 -0.000000000006 -387.738568337 22 1.0118 3.831873343301e+02 -1.825049632054e+03 5.894904504051e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 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. 1.0118 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 0.000 129.723 -5.308 126.733 -0.938 -1.047 77.641 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C H C C H H H C C C H H C H H H H H H 13 13 13 13 1 13 13 1 1 1 13 13 13 1 1 13 1 1 1 1 1 1 -0.00119 -0.05302 -0.50629 0.01174 -0.00302 -0.00573 -0.05784 -0.00105 -0.01053 -0.00224 -0.01349 0.20343 0.07312 0.00193 0.00135 -0.04199 -0.01370 -0.01348 -0.00091 -0.00044 0.01209 0.00233 -0.67145 -29.79998 -284.58593 6.59703 -6.75343 -3.22265 -32.51037 -2.34196 -23.52473 -4.99554 -7.58010 114.34987 41.10102 4.30363 3.02541 -23.60239 -30.61316 -30.13429 -2.02972 -0.97271 27.01559 5.20270 -0.23959 -10.63337 -101.54734 2.35398 -2.40979 -1.14992 -11.60051 -0.83567 -8.39421 -1.78253 -2.70477 40.80288 14.66587 1.53564 1.07954 -8.42192 -10.92354 -10.75267 -0.72425 -0.34709 9.63983 1.85645 -0.22397 -9.94020 -94.92765 2.20053 -2.25270 -1.07496 -10.84429 -0.78120 -7.84700 -1.66633 -2.52845 38.14301 13.70982 1.43554 1.00917 -7.87291 -10.21145 -10.05172 -0.67704 -0.32446 9.01143 1.73543 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.007786 0.018313 -0.037970 -0.025523 0.006445 -0.111644 0.002729 -0.000776 -0.015160 -0.010179 -0.016344 0.944411 0.055022 0.015309 0.006206 0.001049 -0.010167 -0.005863 -0.007652 -0.017947 -0.011716 -0.008921 -0.114135 -0.017694 -0.345381 -0.029747 -0.010597 0.006158 -0.003998 -0.001683 0.003028 0.004836 0.005443 -0.453096 -0.029175 -0.010498 -0.007217 0.008887 0.014226 -0.061863 0.004845 0.012692 0.019649 0.005799 0.106350 -0.000619 0.383351 0.055270 0.004151 0.105485 0.001269 0.002458 0.012133 0.005343 0.010901 -0.491316 -0.025846 -0.004812 0.001010 -0.009936 -0.004059 0.067726 0.002808 0.005255 -0.007933 0.003122 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.022789 -0.039630 -0.718128 -0.006635 0.004028 -0.005842 -0.045858 0.000226 0.013685 -0.000419 0.013662 0.373586 -0.025919 0.006562 0.004911 -0.002849 0.013081 0.010850 -0.005044 -0.007302 -0.000771 -0.003474 -0.003515 -0.001441 0.015439 0.001488 -0.000346 0.004623 0.002650 0.000048 0.000080 0.000224 -0.008213 0.259744 0.023695 0.004817 -0.010606 -0.001521 0.014120 -0.014363 0.011260 -0.005734 -0.000158 -0.006371 0.005442 -0.001652 0.016277 0.001538 0.000245 0.003272 0.003146 0.000092 -0.000076 0.000116 0.007919 0.062186 -0.010936 0.000523 0.003397 0.005119 -0.071138 0.032550 -0.006644 0.002268 -0.000931 0.013476 -0.1784 0.9836 -0.0266 0.9835 0.179 0.0263 -0.0306 0.0215 0.9993 -0.1184 0.0118 0.1066 -15.89 1.589 14.301 -5.67 0.567 5.103 -5.3 0.53 4.77 1 C 13 0.5409 0.8395 0.0507 -0.0215 -0.0465 0.9987 0.8408 -0.5413 -0.0071 -0.0433 -5.0E-4 0.0438 -5.814 -0.069 5.883 -2.075 -0.024 2.099 -1.939 -0.023 1.962 2 C 13 0.6287 0.7775 -0.0171 0.0021 0.0203 0.9998 0.7776 -0.6286 0.0111 -0.9265 0.3837 0.5427 -124.321 51.491 72.83 -44.361 18.373 25.988 -41.469 17.175 24.294 3 C 13 0.5905 0.8067 -0.0236 0.8069 -0.5907 -0.0038 0.017 0.0167 0.9997 -0.0346 -0.0207 0.0553 -4.649 -2.774 7.424 -1.659 -0.99 2.649 -1.551 -0.925 2.476 4 C 13 -0.2193 0.9755 -0.0201 0.0814 0.0388 0.9959 0.9723 0.2167 -0.088 -0.0115 0.0041 0.0074 -6.14 2.205 3.935 -2.191 0.787 1.404 -2.048 0.736 1.312 5 H 1 0.9985 0.05 -0.022 -0.0506 0.9982 -0.0306 0.0204 0.0317 0.9993 -0.112 0.0064 0.1057 -15.034 0.853 14.182 -5.365 0.304 5.06 -5.015 0.284 4.73 6 C 13 0.6782 0.73 -0.0849 0.0611 0.0591 0.9964 0.7324 -0.6809 -0.0046 -0.047 0.0016 0.0453 -6.302 0.217 6.085 -2.249 0.077 2.171 -2.102 0.072 2.03 7 C 13 -0.2275 0.9736 -0.0187 0.9736 0.2271 -0.0213 0.0165 0.023 0.9996 -0.0017 -7.0E-4 0.0025 -0.927 -0.386 1.313 -0.331 -0.138 0.469 -0.309 -0.129 0.438 8 H 1 0.8813 -0.4725 -0.0031 0.4725 0.8812 0.0167 -0.0052 -0.0162 0.9999 -0.0225 0.0104 0.0121 -12.004 5.53 6.474 -4.283 1.973 2.31 -4.004 1.845 2.159 9 H 1 0.9995 0.028 -0.0146 -0.0304 0.978 -0.2063 0.0086 0.2067 0.9784 -0.0102 0.0048 0.0054 -5.439 2.574 2.865 -1.941 0.919 1.022 -1.814 0.859 0.956 10 H 1 0.8523 -0.4399 0.2831 0.5186 0.639 -0.5681 0.069 0.631 0.7727 -0.0261 0.0095 0.0166 -3.506 1.273 2.232 -1.251 0.454 0.796 -1.169 0.425 0.745 11 C 13 -0.2754 0.9296 0.2448 -0.0969 -0.2802 0.955 0.9564 0.2393 0.1672 -0.5474 -0.5359 1.0833 -73.456 -71.913 145.37 -26.211 -25.66 51.871 -24.502 -23.988 48.49 12 C 13 0.103 0.8484 0.5192 -0.3636 -0.4538 0.8136 0.9258 -0.2726 0.2618 -0.039 -0.0303 0.0694 -5.236 -4.071 9.306 -1.868 -1.453 3.321 -1.746 -1.358 3.104 13 C 13 -0.2471 0.9644 0.0937 -0.1788 -0.1404 0.9738 0.9523 0.2239 0.2072 -0.0121 -0.0058 0.0179 -6.471 -3.079 9.55 -2.309 -1.099 3.408 -2.158 -1.027 3.186 14 H 1 -0.4714 0.7069 -0.5273 0.3768 0.702 0.6043 0.7974 0.0862 -0.5973 -0.013 -0.0017 0.0147 -6.949 -0.884 7.833 -2.48 -0.315 2.795 -2.318 -0.295 2.613 15 H 1 0.0649 -0.2368 0.9694 0.9527 0.3037 0.0105 -0.2969 0.9229 0.2453 -0.0113 1.0E-4 0.0112 -1.515 0.017 1.498 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