Gaussian 16 26-Oct-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 45 45 (5D, 7F) def2SVP 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.2146609999998 AuxInfo=1/0/N:31,42,27,29,38,40,25,26,36,37,24,35,23,22;18,14,16,12,13,1,3,11,9,2,8,10/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12);(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1;1.3,2.3,3.3,4.3,5.3,8.3,9.3,12.1/rA:45nCCCHHHHNC3O1C3C3C3C3HC3HC3HHHPO1C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s1;s1;s3;s3;s1s2s3;s2;s9;s9;s11;s11;s12;s12;s13;s13;s14s16;s14;s16;s18;;s22;s22;s24;s24;s25;s25;s26;s26;s27s29;s27;s29;s31;s22;s35;s35;s36;s36;s37;s37;s38s40;s38;s40;s42;/rC:1.6301,2.2994,.7036;1.9862,1.4676,-.4767;2.4285,.3043,.3399;2.442,2.5904,1.3842;.824,3.0308,.5901;3.3026,.4464,.9909;2.3135,-.7062,-.0651;1.179,.9163,.766;1.2584,1.5092,-1.7615;.4906,2.4292,-1.9895;1.4167,.3708,-2.7172;2.5877,-.3933,-2.8067;.3313,.0686,-3.5515;2.6638,-1.4528,-3.7095;3.454,-.1518,-2.188;.4038,-.9993,-4.4404;-.5734,.6761,-3.4827;1.5709,-1.763,-4.5188;3.5825,-2.039,-3.7806;-.4516,-1.2383,-5.0762;1.6297,-2.6006,-5.2177;-.1602,-.0508,2.2994;-.0426,-.3934,3.7716;-1.5561,1.0689,1.9785;-1.8258,1.6465,.7289;-2.3558,1.4071,3.0799;-2.8928,2.5316,.5842;-1.1997,1.4219,-.1357;-3.4225,2.2906,2.9285;-2.1317,.9693,4.0552;-3.6941,2.8533,1.6807;-3.0939,2.9768,-.3929;-4.044,2.5421,3.7911;-4.5288,3.5484,1.5632;-.3156,-1.549,1.2777;-.4439,-1.5275,-.119;-.2141,-2.78,1.9394;-.4724,-2.72,-.8387;-.5117,-.5808,-.6567;-.2494,-3.9711,1.2158;-.1051,-2.7924,3.0263;-.3754,-3.9438,-.1735;-.5657,-2.6896,-1.9271;-.1738,-4.9262,1.7411;-.3954,-4.8775,-.7405; g16 /opt/share/sw/Gaussian/g16/l1.exe "/tmp/Gau-45322.inp" -scrdir="/tmp/" oldchk=int1toint2precise_wB97XD_def2svp_SMD-DCM_ener_opt_freq.chk chk=int1toint2precise_wB97XD_def2svp_SMD-DCM_scan.chk mem=100gb nproc=16 #p irc=(GS2,rcfc,stepsize=5) nosymm geom=checkpoint guess=read uwb97xd 1/10=5,18=10,26=3,29=2,38=1,39=5,44=3,45=4,172=1/1,23 2/12=2,15=1,29=1,40=1/2 3/5=43,7=101,11=2,14=-4,25=1,30=1,70=32201,71=2,72=9,74=-58,116=2,140=1/1,2,3 4/5=1/1 5/5=2,38=6,53=9/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1,30=1/1,2,3,16 1/18=10,26=3,39=5,44=3,45=4/23(2) 2/15=1,29=1/2 99/5=20/99 2/15=1,29=1/2 3/5=43,7=101,11=2,14=-2,25=1,30=1,70=32205,71=2,72=9,74=-58,116=2,140=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=9/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 7/10=1,25=1,30=1/1,2,3,16 1/18=10,26=3,39=5,44=3,45=4/23(-8) 2/15=1,29=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/5=20,9=1/99 Reactants Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 12 12 12 1 1 1 1 14 12 16 12 12 12 12 1 12 1 12 1 1 1 31 16 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 30.9737634 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 1 1 1 2 0 0 0 0 0 0 1 0 1 0 1 1 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 12.9400000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /opt/share/sw/Gaussian/g16/l101.exe) 0.10000e-02 0.10000e-05 F 45 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. Grimme-D2 -0.0395224638 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 1.487238 0.000000 2.179560 1.488578 0.000000 1.098728 2.220701 2.513409 0.000000 1.094333 2.220952 3.173535 1.855401 0.000000 2.512696 2.220253 1.099069 2.343528 3.603245 0.000000 3.176788 2.236542 1.094710 3.603464 4.075984 1.849864 0.000000 1.456160 1.581127 1.455139 2.186308 2.151345 2.186528 2.147188 0.000000 2.615175 1.477187 2.690146 3.530638 2.834470 3.589392 2.983125 2.597351 0.000000 2.927116 2.334552 3.700952 3.900796 2.669784 4.552095 4.105735 3.218039 1.219801 0.000000 3.932765 2.558703 3.220841 4.774862 4.285484 4.160743 2.999585 3.533654 1.494778 2.371528 0.000000 4.526579 3.041970 3.226918 5.146613 5.135545 3.954458 2.772963 4.057554 2.545381 3.609994 1.401078 0.000000 4.976870 3.761712 4.426845 5.930954 5.115750 5.441009 4.084635 4.480878 2.477739 2.835073 1.402020 2.420634 0.000000 5.884161 4.408965 4.420460 6.507151 6.478812 5.109666 3.736543 5.277101 3.813591 4.769816 2.421886 1.394062 2.789328 0.000000 4.206733 2.775856 2.765861 4.615710 4.976361 3.238237 2.472832 3.878499 2.785924 3.934796 2.168768 1.091594 3.414531 2.152194 0.000000 6.232641 4.929552 5.352576 7.139083 6.459474 6.323903 4.782874 5.601553 3.768223 4.215297 2.423358 2.793832 1.391307 2.418163 3.885236 0.000000 5.001557 4.026699 4.874653 6.036926 4.907716 5.923608 4.682403 4.602227 2.648083 2.536739 2.154046 3.404871 1.091907 3.881149 4.310639 2.163106 0.000000 6.616625 5.191101 5.349383 7.386227 7.045531 6.183569 4.637169 5.938124 4.290394 5.013815 2.796884 2.416840 2.413880 1.394864 3.402126 1.396924 3.408877 0.000000 6.537720 5.075431 4.878623 7.029039 7.239882 5.387234 4.146250 5.931467 4.697659 5.721250 3.410091 2.155567 3.881381 1.092120 2.472706 3.408917 4.973169 2.160546 0.000000 7.089019 5.866837 6.325217 8.047886 7.208298 7.330826 5.747989 6.436807 4.632484 4.885212 3.412410 3.886068 2.155301 3.408723 4.977472 1.092241 2.493747 2.162464 4.312049 0.000000 7.685843 6.257369 6.321674 8.437547 8.129793 7.115436 5.532223 6.955355 5.382750 6.084213 3.889394 3.406308 3.403931 2.159060 4.301604 2.161310 4.312856 1.092524 2.488856 2.491514 0.000000 3.357892 3.823575 3.266065 3.819041 3.658836 3.734996 3.484187 2.253906 4.575728 4.996899 5.275467 5.808650 5.872728 6.785856 5.762775 6.829572 5.842284 7.239889 7.411281 7.476278 8.137100 0.000000 4.411543 5.062367 4.285981 4.558036 4.753735 4.430326 4.513237 3.498714 5.993961 6.437503 6.694588 7.084642 7.347149 8.025837 6.913863 8.246417 7.351896 8.556255 8.537265 8.897441 9.406172 1.516055 0.000000 3.645708 4.328410 4.375691 4.318889 3.382566 4.996937 4.722380 2.995683 4.701398 4.667405 5.601286 6.496693 5.928221 7.517995 6.629549 7.022914 5.562834 7.746765 8.320547 7.504142 8.683333 1.818027 2.764735 0.000000 3.517056 4.002112 4.477955 4.419756 2.992797 5.273430 4.826952 3.092477 3.966511 3.656195 4.900680 6.011655 5.046238 7.032920 6.294314 6.220389 4.499757 7.120412 7.947860 6.626442 8.083370 2.849902 4.074190 1.402883 0.000000 4.725453 5.613031 5.622575 5.224371 4.352735 6.107701 6.013263 4.253189 6.042505 5.902978 6.993679 7.895010 7.279221 8.914686 7.995908 8.364275 6.839510 9.121846 9.705947 8.783276 10.039735 2.748727 3.011828 1.402473 2.421855 0.000000 4.530414 5.105182 5.773861 5.394801 3.750213 6.549548 6.165294 4.384309 4.876537 4.252304 5.842986 7.077388 5.793569 8.073912 7.427522 6.970077 5.036126 8.025508 9.048331 7.225794 8.969693 4.132593 5.180599 2.422942 1.393860 2.789473 0.000000 3.079238 3.204417 3.826079 4.115481 2.685280 4.742447 4.108034 2.593593 2.948417 2.703396 3.822878 4.977275 3.980336 5.996894 5.324011 5.192693 3.485850 6.085308 6.937760 5.660827 7.071988 3.029695 4.460998 2.172894 1.090848 3.417095 2.148615 0.000000 5.520732 6.444131 6.699292 6.071810 4.903927 7.237539 7.130487 5.266753 6.672124 6.286320 7.679626 8.730261 7.811385 9.752893 8.912333 8.931075 7.199089 9.840049 10.622004 9.238710 10.761441 4.064572 4.397533 2.424566 2.793272 1.393311 2.415375 3.883870 0.000000 5.210945 6.143670 5.919643 5.539070 4.999320 6.260652 6.288484 4.667216 6.754198 6.748837 7.669122 8.438959 8.046128 9.442238 8.451973 9.081894 7.702930 9.730833 10.153983 9.543579 10.624545 2.830338 2.510390 2.157315 3.408343 1.092319 3.881727 4.317083 2.163642 0.000000 5.441365 6.232247 6.766242 6.148911 4.651271 7.431215 7.197869 5.323162 6.179228 5.582287 7.185020 8.374840 7.164769 9.381900 8.665618 8.312825 6.414009 9.352187 10.330033 8.538754 10.279877 4.615808 5.314742 2.800753 2.419264 2.416682 1.395619 3.401524 1.395485 3.410108 0.000000 4.896585 5.300195 6.178699 5.826946 4.039665 7.016586 6.550706 4.883279 4.792632 3.961978 5.704291 7.033074 5.492369 7.985766 7.475633 6.665246 4.603578 7.826135 9.011614 6.832423 8.757779 5.002204 6.165357 3.410126 2.153172 3.881888 1.092451 2.464160 3.407405 4.974105 2.162251 0.000000 6.464300 7.465467 7.668964 6.918389 5.846621 8.136726 8.114219 6.250987 7.746914 7.347881 8.768837 9.804477 8.898081 10.826571 9.961322 10.004168 8.272612 10.914029 11.682561 10.287222 11.823642 4.902358 4.962774 3.412626 3.885878 2.155066 3.407291 4.976457 1.092611 2.490026 2.161783 4.312543 0.000000 6.342770 7.137004 7.773391 7.038627 5.465110 8.442813 8.220130 6.335848 6.978826 6.250492 7.985489 9.234584 7.866988 10.224850 9.564955 9.003079 7.025409 10.119653 11.205761 9.144265 11.032604 5.708061 6.367201 3.893338 3.408755 3.407012 2.160724 4.300180 2.161052 4.313707 1.092586 2.492399 2.492290 0.000000 4.350385 4.180504 3.441595 4.975008 4.769335 4.141919 3.070140 2.928061 4.589892 5.210623 4.758746 5.142683 5.133809 5.810236 5.307885 5.789352 5.261074 6.099513 6.404854 6.362942 6.861535 1.820053 2.762160 2.980440 3.576757 4.018549 4.875862 3.406631 5.207679 4.165944 5.563866 5.567096 6.079112 6.619370 0.000000 4.429866 3.873568 3.437592 5.248399 4.784278 4.377730 2.877622 3.064233 3.849369 4.475230 3.717003 4.207226 3.863985 4.749260 4.622473 4.435349 4.023337 4.844895 5.466366 4.965638 5.607878 2.847794 4.072354 3.518214 3.564162 4.743454 4.792519 3.044739 5.721621 5.148547 5.744061 5.233216 6.694191 6.729150 1.402739 0.000000 5.543389 5.359265 4.365202 6.017041 6.055111 4.865887 3.835057 4.120735 5.853434 6.562680 5.854149 6.006008 6.209814 6.477243 6.115439 6.652448 6.439958 6.777104 6.905239 7.186944 7.393002 2.753341 3.013687 4.076282 4.863855 4.839359 6.101228 4.788836 6.081331 4.712922 6.626549 6.846436 6.813375 7.668571 1.401268 2.420444 0.000000 5.656260 4.869462 4.353196 6.452527 6.065811 5.255804 3.523426 4.304033 4.661898 5.363343 4.080464 4.318596 3.972531 4.436558 4.881860 4.086671 4.305144 4.316694 5.055761 4.489141 4.858885 4.131532 5.181938 4.844228 4.832764 5.994629 5.955031 4.263586 6.928234 6.349437 6.912901 6.286862 7.866510 7.843253 2.423809 1.393086 2.790725 0.000000 3.838413 3.235475 3.228272 4.790256 4.047564 4.280039 2.889222 2.669105 2.953352 3.441083 2.978269 3.776786 3.084181 4.490477 4.272718 3.915346 3.093532 4.544301 5.352403 4.468549 5.428479 3.023755 4.457006 3.279702 2.933873 4.616747 4.110530 2.180691 5.437886 5.218210 5.232949 4.403824 6.481739 6.173747 2.172031 1.090878 3.415381 2.147266 0.000000 6.566192 6.119044 5.120317 7.094085 7.111362 5.672909 4.343817 5.111728 6.416539 7.196212 6.090676 6.085236 6.275588 6.251989 6.315729 6.422691 6.616441 6.408947 6.586387 6.862817 6.840982 4.068299 4.401754 5.262208 5.854946 6.069398 7.047843 5.640383 7.225718 6.001197 7.658653 7.678090 7.965833 8.658977 2.423838 2.791171 1.394172 2.415759 3.881919 0.000000 5.859433 5.898552 4.819296 6.177304 6.380345 5.123010 4.445079 4.529077 6.579252 7.264892 6.731238 6.857904 7.186323 7.404933 6.843205 7.695877 7.390361 7.797270 7.778186 8.257504 8.426771 2.836852 2.512922 4.255911 5.286159 4.764958 6.486958 5.381131 6.070573 4.395118 6.823936 7.342231 6.675167 7.868719 2.155957 3.407027 1.092440 3.883104 4.315237 2.165256 0.000000 6.615803 5.912065 5.115807 7.284218 7.118085 5.844388 4.209934 5.188379 5.909861 6.683010 5.319558 5.321610 5.292382 5.286349 5.753421 5.242530 5.686257 5.236964 5.683725 5.600221 5.591864 4.616986 5.317860 5.581382 5.845490 6.568001 6.988722 5.428738 7.600935 6.716084 7.787943 7.438634 8.440632 8.740717 2.800795 2.417839 2.417569 1.396296 3.400262 1.395194 3.411356 0.000000 6.052414 5.089004 4.802872 6.920190 6.402387 5.771680 3.961082 4.826908 4.580886 5.226949 3.730946 3.998781 3.324214 3.890560 4.760910 3.180222 3.707765 3.484322 4.589840 3.469324 3.956762 4.999063 6.166111 5.510028 5.238679 6.712447 6.243603 4.529342 7.519260 7.185286 7.316142 6.391650 8.495138 8.173154 3.410864 2.152737 3.883499 1.092809 2.462444 3.408809 4.975841 2.164371 0.000000 7.519318 7.103895 6.007774 7.966760 8.101533 6.443059 5.220842 6.075826 7.465513 8.274070 7.103793 6.989649 7.294784 7.058735 7.168955 7.346095 7.670272 7.227446 7.275643 7.755849 7.555517 4.907240 4.968564 6.156919 6.852323 6.831128 8.021835 6.698685 8.002846 6.629199 8.539106 8.691275 8.657778 9.529777 3.411782 3.883774 2.155706 3.407594 4.974523 1.092607 2.491895 2.161297 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2.156285 3.407829 4.976389 1.092346 2.489368 2.161413 4.312816 0.000000 6.301186 7.186536 7.712239 6.981532 5.435885 8.417777 8.196567 6.283808 6.987410 6.246816 7.984762 9.235034 7.866295 10.225004 9.565801 9.002820 7.025008 10.120271 11.206204 9.143670 11.033457 5.703825 6.355408 3.889273 3.406820 3.407526 2.160117 4.299603 2.160075 4.312739 1.092596 2.492248 2.491468 0.000000 4.277346 4.238861 3.374520 4.934515 4.733313 4.082669 3.036646 2.795830 4.586668 5.207093 4.748019 5.131851 5.125306 5.798669 5.297193 5.782147 5.256991 6.090995 6.392782 6.358788 6.854482 1.816796 2.739455 2.997172 3.586538 4.025366 4.883595 3.418315 5.215882 4.175088 5.571579 5.574433 6.087445 6.627777 0.000000 4.360748 3.931940 3.377605 5.210996 4.745964 4.322194 2.843482 3.033831 3.856176 4.475058 3.713280 4.204796 3.859434 4.745808 4.621704 4.431964 4.021388 4.842255 5.463510 4.963634 5.606422 2.825780 4.041445 3.527997 3.568755 4.743216 4.793823 3.056911 5.721811 5.150773 5.744441 5.235102 6.694200 6.730156 1.401457 0.000000 5.478856 5.421102 4.321306 5.988614 6.023204 4.820950 3.822037 3.976725 5.855216 6.562279 5.851595 6.006284 6.207232 6.477105 6.117053 6.652167 6.439185 6.778047 6.905890 7.188345 7.395763 2.765267 3.008883 4.084533 4.865760 4.833695 6.099231 4.796708 6.076208 4.709782 6.622232 6.845339 6.807664 7.664784 1.399859 2.421768 0.000000 5.591906 4.920056 4.307438 6.421320 6.028387 5.201807 3.494543 4.295326 4.672528 5.364854 4.081160 4.320562 3.971275 4.437657 4.885838 4.086403 4.305738 4.317779 5.057828 4.489752 4.861297 4.113798 5.157227 4.852559 4.834753 5.991064 5.952849 4.275335 6.924345 6.348659 6.909560 6.285602 7.862287 7.840597 2.420512 1.391683 2.792701 0.000000 3.760858 3.280209 3.150933 4.738106 4.000545 4.213601 2.838658 2.689313 2.954423 3.436075 2.966573 3.764443 3.076699 4.479403 4.260085 3.910214 3.091684 4.537451 5.341172 4.467306 5.423531 2.986599 4.414233 3.288607 2.942121 4.620463 4.118395 2.195071 5.444092 5.222762 5.240363 4.412736 6.487904 6.182371 2.169484 1.090674 3.414744 2.147729 0.000000 6.503579 6.176528 5.083759 7.069926 7.079129 5.626737 4.330361 5.008138 6.421745 7.197448 6.090121 6.087039 6.274228 6.253079 6.319425 6.423127 6.616995 6.410565 6.588465 6.864793 6.844423 4.075270 4.399722 5.271830 5.857183 6.064091 7.045435 5.650669 7.220196 5.998628 7.654078 7.676630 7.959620 8.654962 2.421058 2.791317 1.395580 2.416877 3.881799 0.000000 5.800054 5.960562 4.780208 6.152541 6.353715 5.085138 4.437787 4.351035 6.578753 7.264692 6.727642 6.856747 7.183298 7.403081 6.842971 7.694942 7.389585 7.796942 7.776640 8.258549 8.428113 2.865543 2.528022 4.266247 5.290401 4.762381 6.487856 5.389066 6.068766 4.394823 6.822639 7.343648 6.672770 7.867830 2.157783 3.409170 1.092110 3.884748 4.315212 2.165309 0.000000 6.550734 5.961920 5.075590 7.255861 7.081444 5.790770 4.186970 5.137219 5.917071 6.683800 5.319179 5.322479 5.291347 5.286865 5.755922 5.243201 5.687430 5.238416 5.685116 5.602756 5.595347 4.609575 5.303313 5.589883 5.846950 6.562600 6.985860 5.439638 7.595416 6.713370 7.783496 7.436932 8.434638 8.737130 2.795445 2.415821 2.417658 1.396523 3.399631 1.394442 3.410480 0.000000 5.991570 5.130314 4.760151 6.888771 6.364732 5.717206 3.929524 4.863040 4.595002 5.229590 3.733732 4.001275 3.324945 3.892267 4.765111 3.181161 3.710451 3.486045 4.592208 3.470937 3.959501 4.975710 6.137544 5.517983 5.241035 6.709805 6.242196 4.541968 7.516319 7.185130 7.313934 6.391290 8.491886 8.171761 3.407682 2.151403 3.885160 1.092503 2.464005 3.409542 4.977165 2.164994 0.000000 7.458578 7.159369 5.976663 7.945761 8.070681 6.399995 5.211220 5.960044 7.469463 8.274985 7.102732 6.990818 7.293178 7.059233 7.171956 7.346336 7.670748 7.228638 7.277089 7.757911 7.558710 4.920496 4.976450 6.166837 6.854533 6.825696 8.019298 6.708694 7.997057 6.626469 8.534332 8.689619 8.651216 9.525544 3.409311 3.883647 2.156714 3.408361 4.974112 1.092332 2.491492 2.160830 4.314488 0.000000 7.531989 6.826312 5.963447 8.239528 8.074805 6.655099 4.996340 6.153206 6.683516 7.466351 5.893410 5.768441 5.734657 5.467864 6.266009 5.420120 6.198271 5.277385 5.755442 5.664070 5.418826 5.701549 6.358680 6.649838 6.840538 7.606597 7.927649 6.390853 8.597607 7.756556 8.743115 8.310956 9.423130 9.660976 3.887947 3.405072 3.407942 2.160497 4.298527 2.159670 4.313913 1.092542 2.494677 2.490792 0.000000 0.2778683 0.1585958 0.1309398 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= 487 487 487 487 487 MxSgAt= 45 MxSgA2= 45. def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 45 45 45 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 -0.0395196466 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 45 45 45 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 -0.0394968591 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 45 45 45 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 -0.0394923438 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 45 45 45 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 -0.0394621072 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 45 45 45 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 -0.0394552728 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 45 45 45 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 -0.0394164941 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 45 45 45 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 -0.0394072973 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 45 45 45 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 -0.0394131451 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 45 45 45 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 -0.0394100038 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 45 45 45 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 -0.0393616349 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 45 45 45 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 -0.0393551951 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 45 45 45 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 -0.0393600058 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 45 45 45 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 -0.0393571275 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 45 45 45 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 -0.0393589544 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 45 45 45 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 -0.0393026782 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 45 45 45 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 -0.0393015656 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 45 45 45 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 -0.0392452301 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 45 45 45 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 -0.0392430835 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 45 45 45 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 -0.0392454086 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 45 45 45 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 -0.0392440479 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 45 45 45 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 -0.0391868590 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 45 45 45 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 -0.0391862705 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 45 45 45 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 -0.0391301142 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 45 45 45 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 -0.0391285555 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 45 45 45 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 -0.0391303500 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 45 45 45 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 -0.0391291811 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 45 45 45 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 -0.0390725685 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 45 45 45 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 -0.0390720627 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 45 45 45 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 -0.0390731279 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 45 45 45 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 -0.0395577574 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 45 45 45 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 -0.0395562916 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 45 45 45 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 -0.0395710325 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 45 45 45 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 -0.0395703406 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 45 45 45 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 -0.0395837723 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 45 45 45 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 -0.0395836508 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 45 45 45 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 -0.0395969221 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 45 45 45 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 -0.0395972055 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 45 45 45 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 -0.0396111102 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 45 45 45 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 -0.0396116864 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 45 45 45 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 -0.0396267750 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 45 45 45 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 -0.0396275893 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 45 45 45 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 -0.0396442894 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 45 45 45 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 -0.0396453082 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 45 45 45 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 -0.0396639668 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 45 45 45 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 -0.0396651437 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 45 45 45 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 -0.0396860058 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 45 45 45 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 -0.0396872961 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 45 45 45 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 -0.0397105098 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 45 45 45 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 -0.0397118888 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 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= 487 487 487 487 487 MxSgAt= 45 MxSgA2= 45. 1 open 1 1 1 -1395.03610375265 -1395.03672620038 -0.000622447736 -1395.03684935839 -0.000123158008 -1395.03688848822 -0.000039129830 -1395.03692299111 -0.000034502883 -1395.03693722173 -0.000014230624 -1395.03694244142 -0.000005219693 -1395.03694300917 -0.000000567743 -1395.03694320175 -0.000000192581 -1395.03694328793 -0.000000086183 -1395.03694331122 -0.000000023295 -1395.03694331810 -0.000000006872 -1395.03694332003 -0.000000001933 -1395.03694332077 -0.000000000744 -1395.03694332107 -0.000000000293 -1395.03694332119 -0.000000000122 -1395.03694332122 -0.000000000036 -1395.03694332125 -0.000000000027 -1395.03694332 18 0.7684 1.382957676033e+03 -8.090122224150e+03 2.895509476154e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13421281693 LenY= 13421042083 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. 0.7684 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.000 0.000 0.000 0.000 0.000 0.000 267.511 -41.852 312.473 -6.116 3.104 354.585 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 C C C H H H H N C O C C C C H C H C H H H P O C C C C H C H C H H H C C C C H C H C H H H 13 13 13 1 1 1 1 14 13 17 13 13 13 13 1 13 1 13 1 1 1 31 17 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 -0.00209 0.03990 -0.00430 -0.00070 0.00017 -0.00063 0.00010 0.46311 -0.00891 0.02342 -0.00212 0.00179 0.00009 -0.00010 0.00001 -0.00048 -0.00004 0.00052 0.00002 0.00001 -0.00003 0.62476 0.11522 0.02304 0.00691 0.00646 -0.00393 -0.00006 -0.00465 -0.00053 0.00680 0.00026 0.00042 -0.00055 0.01815 0.00662 0.00518 -0.00376 -0.00011 -0.00469 -0.00048 0.00661 0.00029 0.00035 -0.00054 -2.35500 44.85024 -4.83780 -3.11081 0.74214 -2.82272 0.44871 149.63445 -10.02107 -14.19576 -2.38672 2.01695 0.10059 -0.11324 0.05268 -0.54420 -0.17401 0.58647 0.07181 0.04624 -0.15297 1131.49594 -69.84831 25.90607 7.76474 7.25743 -4.41432 -0.27090 -5.22373 -2.38916 7.64938 1.16347 1.89287 -2.46775 20.40858 7.44385 5.82287 -4.22759 -0.50188 -5.27019 -2.15685 7.43533 1.30947 1.58553 -2.40405 -0.84032 16.00368 -1.72625 -1.11002 0.26481 -1.00722 0.16011 53.39329 -3.57577 -5.06540 -0.85164 0.71970 0.03589 -0.04041 0.01880 -0.19418 -0.06209 0.20927 0.02562 0.01650 -0.05458 403.74589 -24.92361 9.24393 2.77065 2.58963 -1.57514 -0.09666 -1.86396 -0.85251 2.72949 0.41516 0.67542 -0.88055 7.28229 2.65615 2.07774 -1.50851 -0.17908 -1.88053 -0.76962 2.65311 0.46725 0.56576 -0.85783 -0.78554 14.96043 -1.61372 -1.03766 0.24755 -0.94156 0.14967 49.91268 -3.34267 -4.73520 -0.79612 0.67278 0.03355 -0.03777 0.01757 -0.18153 -0.05804 0.19563 0.02395 0.01542 -0.05103 377.42642 -23.29889 8.64133 2.59004 2.42082 -1.47246 -0.09036 -1.74245 -0.79694 2.55156 0.38809 0.63139 -0.82315 6.80757 2.48300 1.94230 -1.41017 -0.16741 -1.75795 -0.71945 2.48016 0.43679 0.52888 -0.80191 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 -0.001232 0.137997 0.004886 -0.002074 -0.003144 0.002159 0.000057 0.138642 -0.011113 0.049514 -0.000805 -0.001494 -0.002286 -0.000249 -0.000353 -0.000166 -0.000561 -0.001632 -0.000265 -0.000386 -0.000503 0.678520 0.435757 0.003392 -0.004980 -0.006507 0.001233 0.002290 0.002323 0.000956 0.003981 0.001054 0.000747 0.001757 -0.044444 0.032305 0.034227 -0.019894 -0.001645 -0.019614 -0.003771 0.036035 -0.001248 -0.001266 -0.000596 0.004390 -0.064164 -0.000550 0.000451 0.003620 -0.002546 0.000917 0.066655 -0.003482 -0.038149 -0.001404 0.002058 0.000372 -0.000301 -0.000107 -0.000329 -0.000712 -0.000285 -0.000017 -0.000188 0.000082 -0.188188 -0.156993 0.005625 0.021811 0.015288 -0.007367 -0.003832 -0.008891 -0.001400 0.015422 -0.000376 -0.000116 0.001266 0.032978 -0.017978 -0.014106 0.011541 -0.000255 0.011143 0.003733 -0.017234 0.001412 0.001264 0.001948 -0.003158 -0.073833 -0.004336 0.001623 -0.000476 0.000387 -0.000974 -0.205297 0.014594 -0.011365 0.002209 -0.000565 0.001914 0.000550 0.000460 0.000495 0.001273 0.001916 0.000282 0.000574 0.000421 -0.490332 -0.278764 -0.009017 -0.016831 -0.008781 0.006134 0.001542 0.006568 0.000444 -0.019404 -0.000678 -0.000631 -0.003023 0.011466 -0.014327 -0.020121 0.008353 0.001900 0.008471 0.000037 -0.018801 -0.000163 0.000001 -0.001352 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 0.001376 0.132574 -0.003810 0.002791 0.000310 -0.001074 -0.002906 0.008879 -0.004012 0.126911 -0.000179 0.001861 0.000930 -0.000754 -0.001595 -0.000360 0.000462 0.000626 -0.000262 0.000069 -0.000016 0.711881 0.536386 -0.051205 0.020839 0.018602 -0.015849 -0.000131 -0.015340 -0.003113 0.026079 -0.001593 -0.001522 -0.002153 -0.008105 -0.001674 -0.007198 0.000023 0.002565 0.001043 0.000270 0.002615 0.000309 0.000203 0.000157 0.006423 -0.128071 0.004821 -0.000835 -0.002221 -0.000694 -0.003196 0.094051 -0.006798 -0.148158 0.000886 -0.002122 -0.000386 0.000008 -0.001530 0.000581 0.000890 -0.001181 -0.000447 0.000160 -0.000168 -0.470779 -0.422323 -0.003247 0.006807 0.010300 -0.003669 -0.000787 -0.002953 -0.001740 0.006580 -0.000101 0.000073 0.000681 -0.001153 -0.012002 0.002466 0.002501 0.001073 0.003328 -0.000140 -0.006209 0.000267 0.000080 -0.000295 0.008055 -0.062969 -0.000977 0.000744 0.000326 -0.002485 -0.000671 0.093213 -0.012552 -0.107100 0.002369 0.000408 -0.001328 0.001957 0.001702 0.001334 0.000572 -0.001281 0.000563 0.000386 0.000477 -0.242336 -0.248388 -0.009107 0.009418 0.021682 -0.005326 -0.002690 -0.005326 -0.000401 0.007601 -0.000150 -0.000310 -0.000031 0.026552 0.002845 0.000338 0.002372 -0.000544 0.001954 -0.000023 0.001536 0.001030 0.001062 0.002877 -0.4769 -0.3769 0.7941 0.7968 -0.5667 0.2095 0.3711 0.7326 0.5706 -0.0108 -5.0E-4 0.0114 -1.455 -0.07 1.525 -0.519 -0.025 0.544 -0.485 -0.023 0.509 1 C 13 0.3839 0.0987 0.9181 -0.4133 0.9075 0.0753 0.8257 0.4083 -0.3892 -0.1342 -0.1298 0.2639 -18.003 -17.414 35.417 -6.424 -6.214 12.638 -6.005 -5.809 11.814 2 C 13 -0.4227 -0.1239 0.8978 0.3087 0.9117 0.2711 0.8521 -0.3918 0.3471 -0.0065 -0.0021 0.0086 -0.868 -0.286 1.154 -0.31 -0.102 0.412 -0.29 -0.095 0.385 3 C 13 0.8221 -0.5366 0.1902 -0.3339 -0.184 0.9245 0.4611 0.8235 0.3304 -0.0041 0.0018 0.0023 -2.182 0.948 1.234 -0.779 0.338 0.44 -0.728 0.316 0.412 4 H 1 0.8684 -0.0534 0.493 -0.4953 -0.0453 0.8675 0.024 0.9975 0.0658 -0.0044 8.0E-4 0.0036 -2.36 0.414 1.947 -0.842 0.148 0.695 -0.787 0.138 0.649 5 H 1 0.1962 0.8503 0.4883 0.108 -0.5137 0.8512 0.9746 -0.1143 -0.1926 -0.0042 0.0018 0.0024 -2.252 0.96 1.292 -0.804 0.342 0.461 -0.751 0.32 0.431 6 H 1 0.6613 0.4111 0.6274 0.2093 0.7021 -0.6807 0.7203 -0.5815 -0.3782 -0.0048 7.0E-4 0.0041 -2.552 0.374 2.177 -0.91 0.134 0.777 -0.851 0.125 0.726 7 H 1 -0.2189 -0.267 0.9385 -0.3976 0.9028 0.164 0.891 0.3373 0.3038 -0.2538 0.0797 0.1741 -9.787 3.073 6.713 -3.492 1.097 2.396 -3.264 1.025 2.239 8 N 14 0.7471 0.5498 0.3737 -0.6512 0.7183 0.2451 -0.1336 -0.4264 0.8946 -0.0175 -0.0041 0.0216 -2.344 -0.554 2.898 -0.836 -0.198 1.034 -0.782 -0.185 0.967 9 C 13 0.3301 0.4753 0.8155 -0.6588 0.7348 -0.1616 0.676 0.4839 -0.5557 -0.1338 -0.1284 0.2621 9.679 9.289 -18.968 3.454 3.315 -6.768 3.229 3.099 -6.327 10 O 17 0.2862 0.8434 -0.4547 0.9437 -0.3302 -0.0184 0.1656 0.4239 0.8904 -0.0027 -8.0E-4 0.0035 -0.368 -0.102 0.47 -0.131 -0.036 0.168 -0.123 -0.034 0.157 11 C 13 0.7763 -0.2897 0.5598 -0.4412 0.3847 0.8108 0.4502 0.8764 -0.1708 -0.0037 8.0E-4 0.0029 -0.499 0.105 0.394 -0.178 0.038 0.141 -0.166 0.035 0.131 12 C 13 0.9527 -0.3039 -0.0079 0.2594 0.7991 0.5424 -0.1585 -0.5188 0.8401 -0.0026 -2.0E-4 0.0028 -0.346 -0.03 0.377 -0.124 -0.011 0.134 -0.115 -0.01 0.126 13 C 13 0.3166 0.7601 -0.5675 0.9289 -0.1272 0.3479 -0.1922 0.6372 0.7463 -0.0021 -1.0E-4 0.0022 -0.279 -0.019 0.298 -0.099 -0.007 0.106 -0.093 -0.006 0.099 14 C 13 0.7079 0.7045 -0.0504 0.4757 -0.4228 0.7713 -0.5221 0.57 0.6345 -0.0018 -0.0014 0.0032 -0.977 -0.756 1.733 -0.349 -0.27 0.618 -0.326 -0.252 0.578 15 H 1 0.4099 0.7135 -0.5683 0.8976 -0.4263 0.1122 0.1622 0.5561 0.8151 -0.0016 1.0E-4 0.0015 -0.215 0.01 0.204 -0.077 0.004 0.073 -0.072 0.003 0.068 16 C 13 0.7325 -0.6715 -0.1118 0.5641 0.6907 -0.4525 0.381 0.2684 0.8848 -0.0011 -7.0E-4 0.0018 -0.598 -0.379 0.976 -0.213 -0.135 0.348 -0.199 -0.126 0.326 17 H 1 0.9574 -0.1752 0.2296 0.0592 0.8971 0.4378 -0.2826 -0.4055 0.8693 -0.002 -9.0E-4 0.0029 -0.272 -0.117 0.389 -0.097 -0.042 0.139 -0.091 -0.039 0.13 18 C 13 0.7395 -0.2895 0.6077 0.5456 0.7865 -0.2893 -0.3942 0.5455 0.7396 -5.0E-4 -4.0E-4 9.0E-4 -0.283 -0.217 0.499 -0.101 -0.077 0.178 -0.094 -0.072 0.167 19 H 1 0.9882 -0.085 -0.1272 0.0291 0.9205 -0.3896 0.1502 0.3813 0.9122 -4.0E-4 -3.0E-4 8.0E-4 -0.22 -0.186 0.406 -0.079 -0.066 0.145 -0.073 -0.062 0.136 20 H 1 0.955 -0.1641 0.2473 0.2738 0.8085 -0.5209 -0.1144 0.5652 0.817 -5.0E-4 -2.0E-4 8.0E-4 -0.29 -0.123 0.413 -0.104 -0.044 0.148 -0.097 -0.041 0.138 21 H 1 0.3728 -0.0887 0.9237 -0.4043 0.8804 0.2477 0.8352 0.4658 -0.2924 -0.6571 -0.5833 1.2404 -142.054 -126.094 268.148 -50.688 -44.993 95.682 -47.384 -42.06 89.444 22 P 31 0.5045 -0.1938 0.8414 -0.325 0.8602 0.393 0.7999 0.4717 -0.3709 -0.4747 -0.4732 0.9479 34.352 34.237 -68.589 12.258 12.217 -24.474 11.459 11.42 -22.879 23 O 17 0.6919 0.6892 0.2152 -0.1996 -0.1038 0.9744 -0.6939 0.7171 -0.0658 -0.0486 -0.0074 0.056 -6.525 -0.991 7.515 -2.328 -0.353 2.682 -2.176 -0.33 2.507 24 C 13 -0.4201 0.005 0.9075 0.7742 -0.5196 0.3613 0.4733 0.8544 0.2144 -0.0199 -0.0158 0.0357 -2.675 -2.119 4.793 -0.954 -0.756 1.71 -0.892 -0.707 1.599 25 C 13 0.0931 -0.539 0.8371 0.8982 -0.3174 -0.3042 0.4297 0.7802 0.4546 -0.0216 -0.0166 0.0382 -2.898 -2.223 5.122 -1.034 -0.793 1.827 -0.967 -0.742 1.708 26 C 13 0.5893 0.7741 0.2314 -0.1839 -0.1504 0.9714 0.7867 -0.615 0.0538 -0.021 0.0077 0.0134 -2.821 1.027 1.794 -1.007 0.366 0.64 -0.941 0.343 0.599 27 C 13 0.0585 0.9202 0.387 0.7878 -0.2807 0.5482 -0.6131 -0.2729 0.7414 -0.005 0.0018 0.0032 -2.653 0.954 1.698 -0.947 0.341 0.606 -0.885 0.318 0.567 28 H 1 0.5563 0.8027 0.215 -0.2188 -0.1081 0.9698 0.8016 -0.5866 0.1155 -0.021 0.0078 0.0131 -2.811 1.05 1.761 -1.003 0.375 0.628 -0.938 0.35 0.587 29 C 13 0.5835 0.7551 0.299 0.1479 -0.4609 0.8751 0.7986 -0.4663 -0.3806 -0.004 4.0E-4 0.0036 -2.115 0.193 1.922 -0.755 0.069 0.686 -0.705 0.064 0.641 30 H 1 -0.1736 -0.0801 0.9815 0.7665 -0.6368 0.0836 0.6183 0.7669 0.172 -0.0212 -0.017 0.0382 -2.843 -2.277 5.12 -1.015 -0.812 1.827 -0.948 -0.759 1.708 31 C 13 0.5293 0.8174 0.2273 -0.1226 -0.1914 0.9738 0.8395 -0.5434 -0.0011 -0.0014 -6.0E-4 0.0021 -0.773 -0.339 1.113 -0.276 -0.121 0.397 -0.258 -0.113 0.371 32 H 1 0.5601 0.777 0.2872 -0.2484 -0.1733 0.953 0.7903 -0.6051 0.096 -0.0013 -6.0E-4 0.0019 -0.708 -0.317 1.025 -0.253 -0.113 0.366 -0.236 -0.106 0.342 33 H 1 -0.1703 -0.0763 0.9824 0.6405 0.7491 0.1692 0.7489 -0.658 0.0787 -0.0031 -6.0E-4 0.0037 -1.675 -0.31 1.985 -0.598 -0.111 0.708 -0.559 -0.103 0.662 34 H 1 0.9929 0.114 -0.0331 0.0905 -0.5468 0.8324 -0.0768 0.8295 0.5532 -0.0453 -0.0061 0.0514 -6.084 -0.819 6.902 -2.171 -0.292 2.463 -2.029 -0.273 2.302 35 C 13 -0.1203 0.7658 -0.6317 0.2089 0.6416 0.7381 0.9705 -0.0431 -0.2371 -0.0201 -0.0153 0.0353 -2.692 -2.047 4.739 -0.961 -0.73 1.691 -0.898 -0.683 1.581 36 C 13 -0.0613 -0.1248 0.9903 0.1367 0.9817 0.1322 0.9887 -0.1435 0.0431 -0.0203 -0.0151 0.0354 -2.726 -2.021 4.748 -0.973 -0.721 1.694 -0.909 -0.674 1.584 37 C 13 0.9961 0.0059 -0.088 0.0798 -0.4839 0.8715 0.0375 0.8751 0.4824 -0.0201 0.0073 0.0128 -2.699 0.975 1.724 -0.963 0.348 0.615 -0.9 0.325 0.575 38 C 13 0.7827 -0.5888 -0.2017 0.4956 0.7857 -0.3703 0.3765 0.1899 0.9068 -0.0039 0.0016 0.0022 -2.055 0.864 1.191 -0.733 0.308 0.425 -0.685 0.288 0.397 39 H 1 0.9931 -0.0261 -0.1142 0.0854 -0.5058 0.8584 0.0801 0.8623 0.5001 -0.02 0.0077 0.0124 -2.687 1.027 1.66 -0.959 0.366 0.592 -0.896 0.342 0.554 40 C 13 0.9987 -0.0358 0.0363 -0.036 0.0089 0.9993 0.0361 0.9993 -0.0076 -0.0038 0.0 0.0037 -2.02 0.023 1.997 -0.721 0.008 0.713 -0.674 0.008 0.666 41 H 1 0.1174 -0.4946 0.8612 0.0155 0.868 0.4964 0.993 0.0449 -0.1096 -0.0205 -0.0163 0.0368 -2.755 -2.188 4.943 -0.983 -0.781 1.764 -0.919 -0.73 1.649 42 C 13 0.9803 -0.038 -0.1939 0.1552 -0.459 0.8748 0.1222 0.8876 0.4441 -0.0013 -7.0E-4 0.002 -0.701 -0.35 1.051 -0.25 -0.125 0.375 -0.234 -0.117 0.351 43 H 1 0.9966 -0.0817 0.0053 -0.0448 -0.4904 0.8703 0.0686 0.8676 0.4925 -0.0013 -6.0E-4 0.0019 -0.684 -0.321 1.005 -0.244 -0.114 0.359 -0.228 -0.107 0.335 44 H 1 1.10022292e+00 -6.41846576e-01 -1.96618580e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 6 6 6 1 1 1 1 7 6 8 6 6 6 6 1 6 1 6 1 1 1 15 8 6 6 6 6 1 6 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 0.001309122 0.001209801 0.000088231 -0.001067481 -0.000531324 0.000441661 0.001594661 0.000127165 0.000052750 0.000126177 -0.000001151 0.000025839 0.000090796 0.000068399 0.000033216 0.000081479 0.000071938 0.000056383 0.000078368 0.000010202 0.000040485 0.001409696 0.001689323 -0.004450968 -0.000112972 -0.000157545 -0.000280030 0.000015288 0.000000426 -0.000045836 -0.000086010 -0.000021309 -0.000163555 -0.000014943 0.000026339 0.000033555 -0.000076277 -0.000021203 -0.000095963 0.000008224 0.000051075 0.000024877 -0.000005227 -0.000001023 0.000012730 -0.000031505 -0.000028915 -0.000031254 -0.000010045 -0.000005894 -0.000006771 0.000003701 0.000034889 0.000024512 0.000000343 -0.000001209 0.000003726 -0.000003888 -0.000009246 -0.000002247 0.000000260 -0.000002008 0.000005657 -0.001113624 -0.001128622 0.002498996 -0.001298127 -0.000994292 0.001405798 -0.000246574 -0.000310293 0.000067851 -0.000066845 -0.000127941 0.000073621 -0.000117401 0.000016028 0.000018347 0.000034994 0.000015919 0.000032077 -0.000012348 -0.000021274 0.000003198 -0.000047125 0.000108965 -0.000003332 -0.000017364 0.000004578 0.000001565 -0.000027877 0.000065538 -0.000009928 0.000010915 0.000002114 0.000002487 0.000000670 0.000014445 -0.000002639 0.000001383 0.000009855 -0.000005436 -0.000334438 -0.000013997 0.000155820 -0.000091348 0.000016961 0.000079833 -0.000057818 -0.000065313 -0.000017739 0.000052379 0.000006244 0.000023972 -0.000028030 -0.000006065 0.000007875 0.000038395 -0.000053311 -0.000048883 -0.000012149 -0.000011722 -0.000003158 0.000022035 -0.000038399 -0.000041364 0.000003500 0.000005170 0.000003810 0.000000424 -0.000001739 -0.000004461 -0.000003394 -0.000001580 -0.000005306 0.004450968 0.000584094 (Enter /opt/share/sw/Gaussian/g16/l716.exe) open 1 1 1 -1395.03694345614 -1395.03694406161 -0.000000605463 -1395.03694411258 -0.000000050974 -1395.03694415954 -0.000000046956 -1395.03694417119 -0.000000011653 -1395.03694417912 -0.000000007935 -1395.03694418327 -0.000000004149 -1395.03694418458 -0.000000001309 -1395.03694418477 -0.000000000190 -1395.03694418479 -0.000000000016 -1395.03694418479 -0.000000000005 -1395.03694418481 -0.000000000015 -1395.03694418 12 0.7685 1.382955774341e+03 -8.090021484660e+03 2.895460728003e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13421281693 LenY= 13421042083 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. 0.7685 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -1395.03662445910 -1395.03717405811 -0.000549599014 -1395.03726820509 -0.000094146983 -1395.03729666781 -0.000028462719 -1395.03731887687 -0.000022209056 -1395.03732780619 -0.000008929324 -1395.03733139495 -0.000003588758 -1395.03733179121 -0.000000396263 -1395.03733191860 -0.000000127384 -1395.03733197603 -0.000000057435 -1395.03733199099 -0.000000014953 -1395.03733199534 -0.000000004353 -1395.03733199667 -0.000000001334 -1395.03733199715 -0.000000000475 -1395.03733199740 -0.000000000246 -1395.03733199749 -0.000000000098 -1395.03733199752 -0.000000000025 -1395.03733200 17 0.7649 1.382984894318e+03 -8.089095806604e+03 2.894988934667e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13421281693 LenY= 13421042083 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. 0.7649 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -1395.03733243783 -1395.03733430132 -0.000001863486 -1395.03733446225 -0.000000160931 -1395.03733457647 -0.000000114219 -1395.03733460614 -0.000000029675 -1395.03733462540 -0.000000019254 -1395.03733463482 -0.000000009426 -1395.03733463751 -0.000000002684 -1395.03733463788 -0.000000000374 -1395.03733463798 -0.000000000097 -1395.03733463803 -0.000000000050 -1395.03733463806 -0.000000000030 -1395.03733464 12 0.7651 1.382981788158e+03 -8.088939868843e+03 2.894913518972e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13421281693 LenY= 13421042083 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. 0.7651 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -1395.03724728461 -1395.03769235599 -0.000445071379 -1395.03775910474 -0.000066748747 -1395.03777834033 -0.000019235592 -1395.03779134470 -0.000013004363 -1395.03779654726 -0.000005202564 -1395.03779880973 -0.000002262473 -1395.03779907931 -0.000000269579 -1395.03779915996 -0.000000080653 -1395.03779919509 -0.000000035122 -1395.03779920366 -0.000000008576 -1395.03779920614 -0.000000002478 -1395.03779920697 -0.000000000832 -1395.03779920741 -0.000000000441 -1395.03779920752 -0.000000000111 -1395.03779920758 -0.000000000059 -1395.03779920757 0.000000000012 -1395.03779921 17 0.7626 1.383003993698e+03 -8.087763436249e+03 2.894319285654e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13421281693 LenY= 13421042083 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. 0.7626 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -1395.03779854928 -1395.03780372218 -0.000005172899 -1395.03780417370 -0.000000451520 -1395.03780440194 -0.000000228233 -1395.03780446782 -0.000000065889 -1395.03780450566 -0.000000037834 -1395.03780452429 -0.000000018632 -1395.03780452889 -0.000000004595 -1395.03780452967 -0.000000000782 -1395.03780452990 -0.000000000232 -1395.03780452995 -0.000000000050 -1395.03780452999 -0.000000000042 -1395.03780453 12 0.7628 1.382999226853e+03 -8.087549452283e+03 2.894216049075e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13421281693 LenY= 13421042083 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. 0.7628 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -1395.03788026843 -1395.03819910235 -0.000318833922 -1395.03824253050 -0.000043428142 -1395.03825456758 -0.000012037086 -1395.03826175329 -0.000007185711 -1395.03826473350 -0.000002980208 -1395.03826605492 -0.000001321417 -1395.03826621781 -0.000000162892 -1395.03826626299 -0.000000045181 -1395.03826628207 -0.000000019075 -1395.03826628645 -0.000000004389 -1395.03826628780 -0.000000001343 -1395.03826628830 -0.000000000500 -1395.03826628851 -0.000000000216 -1395.03826628856 -0.000000000048 -1395.03826628863 -0.000000000070 -1395.03826628859 0.000000000038 -1395.03826629 17 0.7612 1.383017056619e+03 -8.086100847715e+03 2.893487624846e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13421281693 LenY= 13421042083 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. 0.7612 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -1395.03826159277 -1395.03827344199 -0.000011849228 -1395.03827446960 -0.000001027610 -1395.03827485271 -0.000000383102 -1395.03827497544 -0.000000122734 -1395.03827503731 -0.000000061871 -1395.03827507006 -0.000000032750 -1395.03827507598 -0.000000005919 -1395.03827507723 -0.000000001252 -1395.03827507770 -0.000000000468 -1395.03827507787 -0.000000000165 -1395.03827507790 -0.000000000030 -1395.03827507788 0.000000000013 -1395.03827508 13 0.7614 1.383009212962e+03 -8.085839397732e+03 2.893362754144e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13421281693 LenY= 13421042083 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. 0.7614 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -1395.03827369138 -1395.03827599432 -0.000002302948 -1395.03827618276 -0.000000188435 -1395.03827624565 -0.000000062889 -1395.03827626622 -0.000000020570 -1395.03827627642 -0.000000010205 -1395.03827628189 -0.000000005470 -1395.03827628285 -0.000000000954 -1395.03827628300 -0.000000000150 -1395.03827628307 -0.000000000075 -1395.03827628311 -0.000000000040 -1395.03827628313 -0.000000000013 -1395.03827628 12 0.7613 1.383012040280e+03 -8.085933666605e+03 2.893407406086e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13421281693 LenY= 13421042083 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. 0.7613 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -1395.03827585161 -1395.03827651234 -0.000000660735 -1395.03827656612 -0.000000053780 -1395.03827658503 -0.000000018907 -1395.03827659097 -0.000000005936 -1395.03827659397 -0.000000003005 -1395.03827659552 -0.000000001548 -1395.03827659584 -0.000000000315 -1395.03827659584 -0.000000000002 -1395.03827659587 -0.000000000034 -1395.03827660 10 0.7614 1.383010478348e+03 -8.085879266073e+03 2.893381581691e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13421281693 LenY= 13421042083 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. 0.7614 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -1395.03849705003 -1395.03868623012 -0.000189180088 -1395.03871059249 -0.000024362373 -1395.03871732461 -0.000006732122 -1395.03872109409 -0.000003769474 -1395.03872265034 -0.000001556253 -1395.03872331950 -0.000000669161 -1395.03872339662 -0.000000077119 -1395.03872341739 -0.000000020771 -1395.03872342537 -0.000000007974 -1395.03872342740 -0.000000002032 -1395.03872342807 -0.000000000668 -1395.03872342824 -0.000000000177 -1395.03872342835 -0.000000000108 -1395.03872342840 -0.000000000045 -1395.03872342840 -0.000000000003 -1395.03872343 16 0.7604 1.383019246129e+03 -8.084091873266e+03 2.892489130524e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13421281693 LenY= 13421042083 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. 0.7604 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -1395.03871743943 -1395.03872621452 -0.000008775089 -1395.03872696779 -0.000000753275 -1395.03872725841 -0.000000290623 -1395.03872734231 -0.000000083897 -1395.03872738171 -0.000000039396 -1395.03872740220 -0.000000020494 -1395.03872740515 -0.000000002951 -1395.03872740593 -0.000000000773 -1395.03872740618 -0.000000000260 -1395.03872740626 -0.000000000079 -1395.03872740627 -0.000000000005 -1395.03872741 12 0.7606 1.383015024396e+03 -8.083929109302e+03 2.892411086130e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13421281693 LenY= 13421042083 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. 0.7606 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -1395.03872591033 -1395.03872800431 -0.000002093980 -1395.03872817724 -0.000000172935 -1395.03872823772 -0.000000060477 -1395.03872825555 -0.000000017834 -1395.03872826404 -0.000000008491 -1395.03872826847 -0.000000004422 -1395.03872826912 -0.000000000659 -1395.03872826927 -0.000000000150 -1395.03872826935 -0.000000000072 -1395.03872826935 -0.000000000005 -1395.03872827 11 0.7605 1.383017616005e+03 -8.084006876033e+03 2.892447699132e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13421281693 LenY= 13421042083 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. 0.7605 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -1395.03872766394 -1395.03872840833 -0.000000744395 -1395.03872846920 -0.000000060863 -1395.03872849136 -0.000000022162 -1395.03872849770 -0.000000006336 -1395.03872850076 -0.000000003069 -1395.03872850229 -0.000000001524 -1395.03872850258 -0.000000000291 -1395.03872850263 -0.000000000048 -1395.03872850264 -0.000000000017 -1395.03872850 10 0.7605 1.383016001027e+03 -8.083957948688e+03 2.892424643768e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13421281693 LenY= 13421042083 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. 0.7605 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -1395.03872828152 -1395.03872857519 -0.000000293667 -1395.03872859913 -0.000000023941 -1395.03872860770 -0.000000008571 -1395.03872861018 -0.000000002486 -1395.03872861131 -0.000000001124 -1395.03872861192 -0.000000000615 -1395.03872861205 -0.000000000122 -1395.03872861209 -0.000000000041 -1395.03872861208 0.000000000010 -1395.03872861 10 0.7605 1.383017010416e+03 -8.083987915609e+03 2.892438740321e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13421281693 LenY= 13421042083 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. 0.7605 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -1395.03903873047 -1395.03914008111 -0.000101350646 -1395.03915227926 -0.000012198149 -1395.03915605465 -0.000003775393 -1395.03915803878 -0.000001984124 -1395.03915874170 -0.000000702924 -1395.03915903740 -0.000000295694 -1395.03915907194 -0.000000034540 -1395.03915908378 -0.000000011839 -1395.03915908780 -0.000000004021 -1395.03915908867 -0.000000000869 -1395.03915908892 -0.000000000250 -1395.03915908897 -0.000000000058 -1395.03915908902 -0.000000000045 -1395.03915908904 -0.000000000022 -1395.03915909 15 0.7600 1.383017111655e+03 -8.081930887222e+03 2.891417078811e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13421281693 LenY= 13421042083 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. 0.7600 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -1395.03915975907 -1395.03916202669 -0.000002267625 -1395.03916218327 -0.000000156574 -1395.03916226411 -0.000000080842 -1395.03916227844 -0.000000014333 -1395.03916228559 -0.000000007150 -1395.03916228892 -0.000000003325 -1395.03916228984 -0.000000000924 -1395.03916229003 -0.000000000183 -1395.03916229003 0.000000000000 -1395.03916229006 -0.000000000035 -1395.03916229 11 0.7600 1.383018815501e+03 -8.081912459460e+03 2.891406713390e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13421281693 LenY= 13421042083 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. 0.7600 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -1395.03949186210 -1395.03956607819 -0.000074216086 -1395.03957462869 -0.000008550503 -1395.03957758199 -0.000002953297 -1395.03957899095 -0.000001408958 -1395.03957946128 -0.000000470331 -1395.03957964951 -0.000000188233 -1395.03957967641 -0.000000026903 -1395.03957968546 -0.000000009050 -1395.03957968835 -0.000000002884 -1395.03957968886 -0.000000000513 -1395.03957968902 -0.000000000160 -1395.03957968905 -0.000000000031 -1395.03957968909 -0.000000000044 -1395.03957968910 -0.000000000009 -1395.03957969 15 0.7596 1.383023953325e+03 -8.079880539777e+03 2.890393398153e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13421281693 LenY= 13421042083 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. 0.7596 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -1395.03957908028 -1395.03958147019 -0.000002389905 -1395.03958165769 -0.000000187508 -1395.03958172910 -0.000000071411 -1395.03958174682 -0.000000017717 -1395.03958175517 -0.000000008348 -1395.03958175926 -0.000000004089 -1395.03958176016 -0.000000000899 -1395.03958176041 -0.000000000255 -1395.03958176044 -0.000000000029 -1395.03958176044 0.000000000004 -1395.03958176 11 0.7597 1.383020120970e+03 -8.079792889395e+03 2.890352318361e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13421281693 LenY= 13421042083 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. 0.7597 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -1395.03958122893 -1395.03958193414 -0.000000705211 -1395.03958198947 -0.000000055333 -1395.03958201087 -0.000000021400 -1395.03958201586 -0.000000004989 -1395.03958201813 -0.000000002264 -1395.03958201925 -0.000000001125 -1395.03958201942 -0.000000000172 -1395.03958201946 -0.000000000034 -1395.03958201949 -0.000000000030 -1395.03958202 10 0.7596 1.383021601522e+03 -8.079829499142e+03 2.890369340947e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13421281693 LenY= 13421042083 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. 0.7596 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -1395.03958181235 -1395.03958206554 -0.000000253188 -1395.03958208540 -0.000000019864 -1395.03958209320 -0.000000007795 -1395.03958209502 -0.000000001825 -1395.03958209586 -0.000000000839 -1395.03958209628 -0.000000000418 -1395.03958209636 -0.000000000080 -1395.03958209635 0.000000000008 -1395.03958210 9 0.7596 1.383020671219e+03 -8.079806208718e+03 2.890358494768e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13421281693 LenY= 13421042083 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. 0.7596 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -1395.03992147641 -1395.03997928246 -0.000057806049 -1395.03998552468 -0.000006242226 -1395.03998772265 -0.000002197966 -1395.03998872705 -0.000001004400 -1395.03998901175 -0.000000284702 -1395.03998913313 -0.000000121374 -1395.03998915337 -0.000000020245 -1395.03998915989 -0.000000006517 -1395.03998916176 -0.000000001876 -1395.03998916211 -0.000000000347 -1395.03998916219 -0.000000000085 -1395.03998916221 -0.000000000015 -1395.03998916225 -0.000000000039 -1395.03998916 14 0.7593 1.383022592028e+03 -8.077689090332e+03 2.889304287640e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13421281693 LenY= 13421042083 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. 0.7593 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -1395.03998883641 -1395.03998955349 -0.000000717087 -1395.03998960892 -0.000000055427 -1395.03998962883 -0.000000019908 -1395.03998963373 -0.000000004898 -1395.03998963566 -0.000000001930 -1395.03998963670 -0.000000001047 -1395.03998963684 -0.000000000136 -1395.03998963687 -0.000000000026 -1395.03998963690 -0.000000000030 -1395.03998964 10 0.7594 1.383021114475e+03 -8.077654280266e+03 2.889288017688e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13421281693 LenY= 13421042083 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. 0.7594 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -1395.04032341055 -1395.04037568518 -0.000052274633 -1395.04038101608 -0.000005330901 -1395.04038293798 -0.000001921896 -1395.04038375015 -0.000000812173 -1395.04038398037 -0.000000230219 -1395.04038407699 -0.000000096618 -1395.04038409495 -0.000000017967 -1395.04038410031 -0.000000005353 -1395.04038410184 -0.000000001538 -1395.04038410216 -0.000000000315 -1395.04038410223 -0.000000000072 -1395.04038410228 -0.000000000053 -1395.04038410227 0.000000000014 -1395.04038410 14 0.7591 1.383024104776e+03 -8.075546202664e+03 2.888237239161e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13421281693 LenY= 13421042083 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. 0.7591 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -1395.04038387480 -1395.04038507329 -0.000001198498 -1395.04038515878 -0.000000085488 -1395.04038519716 -0.000000038380 -1395.04038520488 -0.000000007717 -1395.04038520822 -0.000000003338 -1395.04038520971 -0.000000001488 -1395.04038521019 -0.000000000489 -1395.04038521028 -0.000000000090 -1395.04038521031 -0.000000000024 -1395.04038521 10 0.7591 1.383021166981e+03 -8.075487713308e+03 2.888210128832e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13421281693 LenY= 13421042083 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. 0.7591 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -1395.04038480739 -1395.04038529438 -0.000000486994 -1395.04038533043 -0.000000036051 -1395.04038534493 -0.000000014504 -1395.04038534781 -0.000000002870 -1395.04038534907 -0.000000001264 -1395.04038534966 -0.000000000587 -1395.04038534974 -0.000000000087 -1395.04038534976 -0.000000000012 -1395.04038534983 -0.000000000070 -1395.04038535 10 0.7591 1.383022418292e+03 -8.075516153093e+03 2.888223249088e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13421281693 LenY= 13421042083 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. 0.7591 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -1395.04038515582 -1395.04038537705 -0.000000221231 -1395.04038539346 -0.000000016414 -1395.04038540017 -0.000000006709 -1395.04038540148 -0.000000001314 -1395.04038540204 -0.000000000557 -1395.04038540230 -0.000000000256 -1395.04038540237 -0.000000000077 -1395.04038540236 0.000000000017 -1395.04038540 9 0.7591 1.383021562393e+03 -8.075496271603e+03 2.888214052984e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13421281693 LenY= 13421042083 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. 0.7591 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -1395.04071461298 -1395.04076209938 -0.000047486400 -1395.04076660394 -0.000004504555 -1395.04076820939 -0.000001605454 -1395.04076885300 -0.000000643604 -1395.04076901597 -0.000000162976 -1395.04076908986 -0.000000073887 -1395.04076910432 -0.000000014465 -1395.04076910844 -0.000000004116 -1395.04076910955 -0.000000001115 -1395.04076910981 -0.000000000256 -1395.04076910991 -0.000000000104 -1395.04076910989 0.000000000024 -1395.04076911 13 0.7589 1.383023018963e+03 -8.073351184699e+03 2.887145395729e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13421281693 LenY= 13421042083 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. 0.7589 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -1395.04076885407 -1395.04076931571 -0.000000461647 -1395.04076934949 -0.000000033777 -1395.04076936138 -0.000000011891 -1395.04076936396 -0.000000002580 -1395.04076936502 -0.000000001058 -1395.04076936557 -0.000000000550 -1395.04076936565 -0.000000000079 -1395.04076936570 -0.000000000051 -1395.04076937 9 0.7589 1.383021273408e+03 -8.073319809149e+03 2.887131062295e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13421281693 LenY= 13421042083 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. 0.7589 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -1395.04076919699 -1395.04076938988 -0.000000192890 -1395.04076940391 -0.000000014029 -1395.04076940952 -0.000000005607 -1395.04076941047 -0.000000000954 -1395.04076941097 -0.000000000502 -1395.04076941120 -0.000000000227 -1395.04076941121 -0.000000000010 -1395.04076941125 -0.000000000044 -1395.04076941 9 0.7589 1.383022055399e+03 -8.073337440628e+03 2.887139202396e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13421281693 LenY= 13421042083 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. 0.7589 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -1395.01116974809 -1395.03118197417 -0.020012226083 -1395.03433880363 -0.003156829463 -1395.03533523765 -0.000996434012 -1395.03619000703 -0.000854769383 -1395.03667037489 -0.000480367860 -1395.03696039010 -0.000290015206 -1395.03699399924 -0.000033609146 -1395.03700108721 -0.000007087968 -1395.03700451940 -0.000003432193 -1395.03700522293 -0.000000703528 -1395.03700545513 -0.000000232197 -1395.03700552297 -0.000000067841 -1395.03700555235 -0.000000029386 -1395.03700556377 -0.000000011417 -1395.03700556903 -0.000000005258 -1395.03700557101 -0.000000001983 -1395.03700557136 -0.000000000349 -1395.03700557140 -0.000000000035 -1395.03700557141 -0.000000000010 -1395.03700557 20 0.7780 1.382878539856e+03 -8.091624509132e+03 2.896284711927e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13421281693 LenY= 13421042083 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. 0.7780 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -1395.03700575638 -1395.03700591004 -0.000000153658 -1395.03700592381 -0.000000013769 -1395.03700593873 -0.000000014921 -1395.03700594278 -0.000000004046 -1395.03700594581 -0.000000003030 -1395.03700594753 -0.000000001721 -1395.03700594805 -0.000000000525 -1395.03700594807 -0.000000000016 -1395.03700594811 -0.000000000040 -1395.03700595 10 0.7781 1.382877413958e+03 -8.091569884007e+03 2.896258340340e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13421281693 LenY= 13421042083 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. 0.7781 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -1395.03683174911 -1395.03748726121 -0.000655512108 -1395.03764460013 -0.000157338917 -1395.03769845235 -0.000053852218 -1395.03775377387 -0.000055321517 -1395.03777820023 -0.000024426367 -1395.03778636563 -0.000008165394 -1395.03778722668 -0.000000861057 -1395.03778752991 -0.000000303228 -1395.03778765829 -0.000000128382 -1395.03778768948 -0.000000031185 -1395.03778769930 -0.000000009817 -1395.03778770226 -0.000000002962 -1395.03778770371 -0.000000001449 -1395.03778770445 -0.000000000742 -1395.03778770462 -0.000000000167 -1395.03778770470 -0.000000000080 -1395.03778770470 -0.000000000005 -1395.03778770 18 0.7820 1.382827965592e+03 -8.092219012445e+03 2.896598721999e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13421281693 LenY= 13421042083 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. 0.7820 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -1395.03778780763 -1395.03778783147 -0.000000023836 -1395.03778783308 -0.000000001610 -1395.03778783454 -0.000000001467 -1395.03778783494 -0.000000000392 -1395.03778783506 -0.000000000122 -1395.03778783529 -0.000000000235 -1395.03778783534 -0.000000000046 -1395.03778783534 0.000000000004 -1395.03778784 9 0.7820 1.382827790134e+03 -8.092198853112e+03 2.896588886652e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13421281693 LenY= 13421042083 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. 0.7820 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -1395.03822374220 -1395.03888031035 -0.000656568144 -1395.03904233291 -0.000162022559 -1395.03909657809 -0.000054245179 -1395.03915165431 -0.000055076224 -1395.03917584695 -0.000024192644 -1395.03918335809 -0.000007511140 -1395.03918421246 -0.000000854369 -1395.03918453488 -0.000000322412 -1395.03918465343 -0.000000118558 -1395.03918468112 -0.000000027685 -1395.03918469041 -0.000000009294 -1395.03918469351 -0.000000003096 -1395.03918469505 -0.000000001542 -1395.03918469579 -0.000000000737 -1395.03918469598 -0.000000000192 -1395.03918469605 -0.000000000072 -1395.03918469605 -0.000000000003 -1395.03918470 18 0.7834 1.382775610813e+03 -8.092821788572e+03 2.896918590732e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13421281693 LenY= 13421042083 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. 0.7834 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -1395.03918477679 -1395.03918480130 -0.000000024514 -1395.03918480231 -0.000000001004 -1395.03918480403 -0.000000001728 -1395.03918480423 -0.000000000197 -1395.03918480432 -0.000000000085 -1395.03918480437 -0.000000000053 -1395.03918480440 -0.000000000027 -1395.03918480443 -0.000000000036 -1395.03918480443 -0.000000000001 -1395.03918480 10 0.7834 1.382775951866e+03 -8.092824657129e+03 2.896919854403e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13421281693 LenY= 13421042083 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. 0.7834 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -1395.04025159896 -1395.04088120519 -0.000629606232 -1395.04103198020 -0.000150775012 -1395.04107937299 -0.000047392788 -1395.04112844348 -0.000049070488 -1395.04114909666 -0.000020653176 -1395.04115518033 -0.000006083677 -1395.04115595649 -0.000000776157 -1395.04115622794 -0.000000271447 -1395.04115631768 -0.000000089741 -1395.04115634001 -0.000000022332 -1395.04115634802 -0.000000008012 -1395.04115635064 -0.000000002614 -1395.04115635179 -0.000000001156 -1395.04115635232 -0.000000000530 -1395.04115635252 -0.000000000197 -1395.04115635257 -0.000000000051 -1395.04115635254 0.000000000025 -1395.04115635 18 0.7822 1.382725042887e+03 -8.093474077569e+03 2.897264545806e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13421281693 LenY= 13421042083 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. 0.7822 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -1395.04115671613 -1395.04115679681 -0.000000080675 -1395.04115680234 -0.000000005535 -1395.04115681038 -0.000000008034 -1395.04115681155 -0.000000001173 -1395.04115681227 -0.000000000725 -1395.04115681266 -0.000000000386 -1395.04115681290 -0.000000000239 -1395.04115681294 -0.000000000039 -1395.04115681291 0.000000000028 -1395.04115681 10 0.7821 1.382725966552e+03 -8.093495794079e+03 2.897274786039e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13421281693 LenY= 13421042083 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. 0.7821 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -1395.04277694446 -1395.04336104185 -0.000584097388 -1395.04349046205 -0.000129420202 -1395.04352950781 -0.000039045757 -1395.04357019630 -0.000040688491 -1395.04358582014 -0.000015623845 -1395.04359034109 -0.000004520946 -1395.04359101635 -0.000000675254 -1395.04359121108 -0.000000194737 -1395.04359127950 -0.000000068416 -1395.04359129587 -0.000000016368 -1395.04359130186 -0.000000005998 -1395.04359130397 -0.000000002106 -1395.04359130482 -0.000000000847 -1395.04359130520 -0.000000000384 -1395.04359130532 -0.000000000123 -1395.04359130537 -0.000000000045 -1395.04359130536 0.000000000006 -1395.04359131 18 0.7792 1.382679722737e+03 -8.094213031824e+03 2.897654052314e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13421281693 LenY= 13421042083 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. 0.7792 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -1395.04359211713 -1395.04359225625 -0.000000139114 -1395.04359226654 -0.000000010292 -1395.04359228071 -0.000000014172 -1395.04359228271 -0.000000002005 -1395.04359228393 -0.000000001220 -1395.04359228467 -0.000000000737 -1395.04359228498 -0.000000000307 -1395.04359228503 -0.000000000048 -1395.04359228505 -0.000000000021 -1395.04359229 10 0.7792 1.382680955125e+03 -8.094246010147e+03 2.897669630580e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13421281693 LenY= 13421042083 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. 0.7792 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -1395.04563797119 -1395.04616983627 -0.000531865076 -1395.04627541496 -0.000105578687 -1395.04630903285 -0.000033617891 -1395.04634105213 -0.000032019283 -1395.04635223021 -0.000011178077 -1395.04635553332 -0.000003303112 -1395.04635611360 -0.000000580276 -1395.04635626582 -0.000000152222 -1395.04635631724 -0.000000051422 -1395.04635632826 -0.000000011023 -1395.04635633248 -0.000000004215 -1395.04635633406 -0.000000001583 -1395.04635633471 -0.000000000648 -1395.04635633497 -0.000000000258 -1395.04635633505 -0.000000000082 -1395.04635633510 -0.000000000055 -1395.04635633507 0.000000000030 -1395.04635634 18 0.7757 1.382640729898e+03 -8.095053221731e+03 2.898093552063e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13421281693 LenY= 13421042083 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. 0.7757 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -1395.04635761978 -1395.04635780177 -0.000000181997 -1395.04635781487 -0.000000013099 -1395.04635783276 -0.000000017885 -1395.04635783513 -0.000000002370 -1395.04635783659 -0.000000001464 -1395.04635783737 -0.000000000774 -1395.04635783772 -0.000000000356 -1395.04635783778 -0.000000000063 -1395.04635783781 -0.000000000028 -1395.04635784 10 0.7757 1.382642118038e+03 -8.095093159683e+03 2.898112426060e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13421281693 LenY= 13421042083 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. 0.7757 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -1395.04869962276 -1395.04917988203 -0.000480259273 -1395.04926359071 -0.000083708678 -1395.04929490453 -0.000031313821 -1395.04931934788 -0.000024443349 -1395.04932729550 -0.000007947624 -1395.04932982323 -0.000002527727 -1395.04933032437 -0.000000501143 -1395.04933043901 -0.000000114633 -1395.04933047236 -0.000000033358 -1395.04933047958 -0.000000007210 -1395.04933048256 -0.000000002985 -1395.04933048359 -0.000000001032 -1395.04933048400 -0.000000000405 -1395.04933048413 -0.000000000131 -1395.04933048420 -0.000000000069 -1395.04933048421 -0.000000000014 -1395.04933048 17 0.7724 1.382608103117e+03 -8.096001824594e+03 2.898585916159e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13421281693 LenY= 13421042083 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. 0.7724 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -1395.04933219271 -1395.04933240226 -0.000000209551 -1395.04933241625 -0.000000013988 -1395.04933243539 -0.000000019139 -1395.04933243788 -0.000000002487 -1395.04933243927 -0.000000001394 -1395.04933243997 -0.000000000696 -1395.04933244028 -0.000000000312 -1395.04933244033 -0.000000000044 -1395.04933244034 -0.000000000018 -1395.04933244 10 0.7724 1.382609521308e+03 -8.096045821378e+03 2.898606716927e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13421281693 LenY= 13421042083 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. 0.7724 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -1395.05186198426 -1395.05229429145 -0.000432307189 -1395.05235961040 -0.000065318957 -1395.05239026319 -0.000030652782 -1395.05240864589 -0.000018382706 -1395.05241439476 -0.000005748869 -1395.05241644186 -0.000002047101 -1395.05241685887 -0.000000417007 -1395.05241694269 -0.000000083823 -1395.05241696433 -0.000000021634 -1395.05241696902 -0.000000004688 -1395.05241697108 -0.000000002065 -1395.05241697181 -0.000000000733 -1395.05241697213 -0.000000000315 -1395.05241697225 -0.000000000119 -1395.05241697228 -0.000000000035 -1395.05241697227 0.000000000014 -1395.05241697 17 0.7697 1.382581502582e+03 -8.097061388779e+03 2.899131925551e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13421281693 LenY= 13421042083 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. 0.7697 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -1395.05241897874 -1395.05241920319 -0.000000224450 -1395.05241921746 -0.000000014270 -1395.05241923574 -0.000000018281 -1395.05241923813 -0.000000002398 -1395.05241923946 -0.000000001322 -1395.05241924005 -0.000000000590 -1395.05241924033 -0.000000000281 -1395.05241924035 -0.000000000025 -1395.05241924034 0.000000000010 -1395.05241924 10 0.7698 1.382582896762e+03 -8.097107036633e+03 2.899153500742e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13421281693 LenY= 13421042083 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. 0.7698 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -1395.05505303547 -1395.05544259700 -0.000389561524 -1395.05549351629 -0.000050919293 -1395.05552408236 -0.000030566074 -1395.05553797010 -0.000013887733 -1395.05554229256 -0.000004322466 -1395.05554402221 -0.000001729650 -1395.05554436873 -0.000000346519 -1395.05554443329 -0.000000064555 -1395.05554444857 -0.000000015283 -1395.05554445182 -0.000000003248 -1395.05554445332 -0.000000001499 -1395.05554445398 -0.000000000666 -1395.05554445428 -0.000000000294 -1395.05554445437 -0.000000000094 -1395.05554445441 -0.000000000039 -1395.05554445 16 0.7677 1.382560374940e+03 -8.098230050569e+03 2.899730332294e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13421281693 LenY= 13421042083 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. 0.7677 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -1395.05554661556 -1395.05554684578 -0.000000230226 -1395.05554686050 -0.000000014723 -1395.05554687636 -0.000000015854 -1395.05554687857 -0.000000002211 -1395.05554687981 -0.000000001237 -1395.05554688039 -0.000000000588 -1395.05554688064 -0.000000000251 -1395.05554688068 -0.000000000032 -1395.05554688068 -0.000000000009 -1395.05554688 10 0.7677 1.382561699359e+03 -8.098275338955e+03 2.899751725682e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13421281693 LenY= 13421042083 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. 0.7677 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -1395.05822370474 -1395.05857601139 -0.000352306654 -1395.05861627150 -0.000040260110 -1395.05864682402 -0.000030552519 -1395.05865753809 -0.000010714069 -1395.05866094885 -0.000003410759 -1395.05866245269 -0.000001503842 -1395.05866274930 -0.000000296609 -1395.05866280297 -0.000000053669 -1395.05866281480 -0.000000011827 -1395.05866281734 -0.000000002539 -1395.05866281856 -0.000000001226 -1395.05866281915 -0.000000000588 -1395.05866281935 -0.000000000198 -1395.05866281950 -0.000000000148 -1395.05866281953 -0.000000000039 -1395.05866282 16 0.7663 1.382543934267e+03 -8.099502307302e+03 2.900378247932e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13421281693 LenY= 13421042083 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. 0.7663 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -1395.05866506547 -1395.05866530191 -0.000000236446 -1395.05866531845 -0.000000016535 -1395.05866533098 -0.000000012535 -1395.05866533334 -0.000000002358 -1395.05866533461 -0.000000001268 -1395.05866533512 -0.000000000512 -1395.05866533535 -0.000000000226 -1395.05866533540 -0.000000000055 -1395.05866533538 0.000000000017 -1395.05866534 10 0.7663 1.382545188334e+03 -8.099546576594e+03 2.900399134732e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13421281693 LenY= 13421042083 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. 0.7663 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 (Enter /opt/share/sw/Gaussian/g16/l716.exe) 0.000 0.000 0.000 0.000 0.000 0.000 265.999 -38.439 302.294 -2.189 4.307 339.353 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 C C C H H H H N C O C C C C H C H C H H H P O C C C C H C H C H H H C C C C H C H C H H H 13 13 13 1 1 1 1 14 13 17 13 13 13 13 1 13 1 13 1 1 1 31 17 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 -0.00548 0.13411 -0.00983 0.00013 -0.00005 0.00040 0.00000 0.32959 -0.02589 0.07582 -0.00537 0.00486 -0.00016 -0.00009 0.00013 -0.00116 -0.00007 0.00138 0.00004 0.00001 -0.00008 0.11133 0.02480 0.00487 0.00269 0.00056 -0.00001 0.00025 -0.00062 -0.00008 0.00071 0.00002 0.00006 -0.00006 0.00276 0.00090 0.00014 -0.00007 0.00010 -0.00050 -0.00004 0.00057 0.00004 0.00004 -0.00005 -6.16017 150.76441 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0.3207 -0.079 -0.1283 0.5763 0.8071 -0.0159 -0.0062 0.0221 -2.132 -0.831 2.963 -0.761 -0.297 1.057 -0.711 -0.277 0.988 1 C 13 0.3419 0.0602 0.9378 -0.3951 0.9147 0.0853 0.8527 0.3997 -0.3365 -0.3703 -0.3607 0.7309 -49.684 -48.4 98.084 -17.729 -17.27 34.999 -16.573 -16.145 32.717 2 C 13 -0.0929 0.5201 0.849 0.9139 0.383 -0.1346 -0.3951 0.7634 -0.5109 -0.0169 -0.0016 0.0184 -2.262 -0.211 2.472 -0.807 -0.075 0.882 -0.754 -0.07 0.825 3 C 13 0.8687 -0.4784 0.1281 0.4825 0.759 -0.4372 0.1119 0.4417 0.8902 -0.0077 -0.005 0.0127 -4.096 -2.667 6.763 -1.462 -0.952 2.413 -1.366 -0.89 2.256 4 H 1 0.8621 0.1094 0.4948 0.2887 0.6964 -0.657 -0.4164 0.7093 0.5688 -0.0072 -0.0045 0.0117 -3.853 -2.41 6.263 -1.375 -0.86 2.235 -1.285 -0.804 2.089 5 H 1 0.2899 0.8567 0.4266 0.8201 0.0074 -0.5722 0.4934 -0.5157 0.7004 -0.0079 -0.0048 0.0127 -4.224 -2.559 6.782 -1.507 -0.913 2.42 -1.409 -0.854 2.262 6 H 1 0.6165 0.3034 0.7266 0.7472 0.0654 -0.6613 -0.2482 0.9506 -0.1864 -0.0081 -0.0037 0.0118 -4.345 -1.976 6.321 -1.551 -0.705 2.256 -1.449 -0.659 2.109 7 H 1 0.7652 0.443 -0.4671 -0.4108 0.8947 0.1757 0.4957 0.0575 0.8666 -0.0665 -0.0243 0.0908 -2.565 -0.938 3.503 -0.915 -0.335 1.25 -0.856 -0.313 1.168 8 N 14 0.814 0.5535 0.1761 -0.5773 0.7373 0.3508 0.0644 -0.3872 0.9197 -0.0578 -0.0057 0.0635 -7.763 -0.761 8.524 -2.77 -0.272 3.042 -2.589 -0.254 2.843 9 C 13 0.4065 0.4643 0.7869 -0.6466 0.7547 -0.1113 0.6455 0.4636 -0.607 -0.4344 -0.4131 0.8475 31.436 29.888 -61.324 11.217 10.665 -21.882 10.486 9.97 -20.455 10 O 17 0.3462 0.7243 -0.5962 0.8962 -0.4434 -0.0182 0.2775 0.528 0.8026 -0.0074 -0.0016 0.0089 -0.99 -0.21 1.2 -0.353 -0.075 0.428 -0.33 -0.07 0.4 11 C 13 0.7553 -0.3185 0.5729 -0.5347 0.2062 0.8195 0.3791 0.9252 0.0146 -0.0091 -4.0E-4 0.0095 -1.222 -0.047 1.27 -0.436 -0.017 0.453 -0.408 -0.016 0.424 12 C 13 0.9431 -0.3282 -0.0537 0.2239 0.5075 0.8321 0.2458 0.7967 -0.5521 -0.0053 3.0E-4 0.005 -0.713 0.036 0.677 -0.254 0.013 0.242 -0.238 0.012 0.226 13 C 13 0.3592 0.6846 -0.6343 0.9271 -0.1841 0.3264 -0.1067 0.7053 0.7008 -0.0057 1.0E-4 0.0056 -0.763 0.01 0.753 -0.272 0.004 0.269 -0.255 0.003 0.251 14 C 13 0.5793 0.7072 -0.4054 0.6861 -0.1546 0.7108 -0.44 0.6899 0.5748 -0.0059 -0.0033 0.0092 -3.135 -1.754 4.888 -1.119 -0.626 1.744 -1.046 -0.585 1.631 15 H 1 -0.4019 -0.6256 0.6687 0.8828 -0.4586 0.1017 0.243 0.6312 0.7366 -0.0039 6.0E-4 0.0033 -0.525 0.087 0.438 -0.187 0.031 0.156 -0.175 0.029 0.146 16 C 13 0.041 0.81 -0.585 0.852 -0.3342 -0.403 0.5219 0.4819 0.7039 -0.0024 -0.0022 0.0046 -1.301 -1.156 2.457 -0.464 -0.413 0.877 -0.434 -0.386 0.819 17 H 1 0.9581 -0.2133 0.1913 0.085 0.8493 0.521 -0.2736 -0.4829 0.8318 -0.0048 -0.0023 0.0071 -0.651 -0.305 0.956 -0.232 -0.109 0.341 -0.217 -0.102 0.319 18 C 13 -0.137 -0.6698 0.7298 0.9507 0.1179 0.2867 -0.2781 0.7331 0.6207 -0.001 -9.0E-4 0.0019 -0.539 -0.473 1.012 -0.192 -0.169 0.361 -0.18 -0.158 0.337 19 H 1 -0.4733 -0.5956 0.649 0.8321 -0.5441 0.1074 0.2892 0.5909 0.7531 -7.0E-4 -5.0E-4 0.0013 -0.39 -0.28 0.67 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-0.0439 -0.4311 0.9012 0.8381 -0.5068 -0.2016 -0.0033 0.0 0.0033 -0.443 0.002 0.441 -0.158 0.001 0.157 -0.148 0.001 0.147 27 C 13 0.0508 0.8752 0.4812 0.3409 -0.468 0.8153 0.9387 0.1227 -0.3221 -0.0059 -0.0011 0.0069 -3.128 -0.562 3.691 -1.116 -0.201 1.317 -1.044 -0.188 1.231 28 H 1 0.4991 0.8265 0.2604 0.1898 -0.3975 0.8978 0.8455 -0.3987 -0.3553 -0.003 7.0E-4 0.0023 -0.407 0.098 0.309 -0.145 0.035 0.11 -0.136 0.033 0.103 29 C 13 0.5498 0.7006 0.4548 -0.3216 0.68 -0.6589 0.7709 -0.216 -0.5993 -0.0014 -2.0E-4 0.0016 -0.75 -0.126 0.876 -0.267 -0.045 0.312 -0.25 -0.042 0.292 30 H 1 0.179 -0.274 0.9449 -0.655 0.6835 0.3223 0.7342 0.6766 0.0572 -0.0028 -0.0013 0.0042 -0.38 -0.177 0.557 -0.136 -0.063 0.199 -0.127 -0.059 0.186 31 C 13 0.3285 0.8626 0.3847 0.013 -0.4114 0.9114 0.9444 -0.2944 -0.1464 -0.0013 -8.0E-4 0.0021 -0.691 -0.448 1.14 -0.247 -0.16 0.407 -0.231 -0.15 0.38 32 H 1 0.5047 0.762 0.4058 0.2234 -0.5693 0.7912 0.8339 -0.3087 -0.4576 -5.0E-4 -2.0E-4 8.0E-4 -0.278 -0.125 0.403 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