title PhpzFemyOH in C1;geo opt;default occupation;s=1/2 restart /home/uit/u1/espent/PhpzFemyOH/T21.PhpzFemyOH_1C1 integration 5.2 maxmemoryusage 250 realmemblock 80 vectorlength 80 units length angstrom end symmetry Nosym atoms cartesian Fe 0.021268839 -1.446225833 0.012774076 Fe 0.021266839 1.409312167 0.012774076 O 1.146367839 -0.018760833 0.012933076 O -1.103832161 -0.018152833 0.012933076 C -1.511091529 -2.902016903 -0.250860798 N 0.029366911 -1.715912769 -2.089986818 N 1.555330590 -2.897592427 0.198756750 C 0.015264367 -1.710876151 2.038323948 C 1.553627207 2.865103238 -0.250860798 N 0.013168767 1.678999103 -2.089986818 C -1.510928367 2.866080151 0.275921819 N 0.029137856 1.679363875 2.115489017 C -2.183862529 -3.523613903 0.737567202 N 0.982555911 -1.231252769 -2.911888818 C -3.200950529 -4.441739903 0.502634202 C -3.560752529 -4.725704903 -0.812723798 C 0.010693911 -2.342180769 -4.804486818 C -2.868432529 -4.095448903 -1.843335798 C -0.963881089 -2.855659769 -3.956399818 C -1.838841529 -3.201529903 -1.537832798 C -0.922971089 -2.552162769 -2.591921818 C -0.937746633 -1.226222151 2.860496948 C 3.244515590 -4.437735427 -0.554957250 C -0.968262633 -1.526622151 4.217689948 C 3.605275590 -4.720883427 0.760630750 C 0.035715367 -2.335570151 4.753164948 C 2.913579590 -4.090214427 1.791355750 C 1.009937367 -2.849348151 3.904776948 C 1.883665590 -3.196325427 1.485891750 C 0.968187367 -2.546610151 2.540106948 C -2.182630367 3.488021151 -0.712218181 N 0.982148856 1.194709875 2.937662017 C -3.200113367 4.406223151 -0.477792181 C -3.560873367 4.689371151 0.837795819 C 0.008686856 2.304057875 4.830330017 C -2.869177367 4.058702151 1.868520819 C -0.965535144 2.817835875 3.981942017 C -1.839263367 3.164813151 1.563056819 C -0.923785144 2.515097875 2.617272017 C 2.226398207 3.486700238 0.737567202 N -0.940020233 1.194339103 -2.911888818 C 3.243486207 4.404826238 0.502634202 C 3.603288207 4.688791238 -0.812723798 C 0.031841767 2.305267103 -4.804486818 C 2.910968207 4.058535238 -1.843335798 C 1.006416767 2.818746103 -3.956399818 C 1.881377207 3.164616238 -1.537832798 C 0.965506767 2.515249103 -2.591921818 H -1.897444777 -3.288952314 1.752110848 H 1.725675360 -0.605514935 -2.440056595 H -3.690862681 -4.918173641 1.338933776 H -4.351064911 -5.428738562 -1.030783452 H -1.727577541 -3.514952436 -4.341757974 H -3.121184881 -4.310764008 -2.871030137 H -1.681438683 -0.601165527 2.388663978 H -1.762783049 -1.135019738 4.835577364 H 4.395855639 -5.423744583 0.978275832 H 0.048112377 -2.581565511 5.804703153 H 1.773991084 -3.508254746 4.290087232 H 3.166780689 -4.304860493 2.819079579 H -1.895336251 3.254259092 -1.726721701 H 1.725840906 0.569653251 2.465829047 H -3.689500824 4.882818576 -1.314306806 H -4.351453416 5.392232307 1.055440901 H -1.729588861 3.476742470 4.367252301 H -3.122378466 4.273348217 2.896244648 H 1.939980455 3.252038648 1.752110848 H -1.683139682 0.568601269 -2.440056595 H 3.733398359 4.881259975 1.338933776 H 4.393600589 5.391824896 -1.030783452 H 1.770113219 3.478038770 -4.341757974 H 3.163720559 4.273850342 -2.871030137 H 2.106367794 -0.019020223 0.013068744 H -2.063832116 -0.017893443 0.013068744 O -0.587493489 -2.167446962 -0.095924060 O 0.234297000 -1.580854460 0.910196092 O -0.639058677 2.141487805 -0.027744911 O 0.836458148 2.195665217 -0.206130079 C 3.730681241 -4.917078567 -1.935346005 H 3.959289271 -4.077471404 -2.584441543 H 4.629043510 -5.520208955 -1.847563725 H 2.975583151 -5.520208955 -2.429903757 C -0.008990362 2.654829037 6.329745606 H -0.010779891 3.729763014 6.481536842 H -0.891301418 2.251515960 6.816975042 H 0.861588769 2.251515960 6.837640575 C -0.005862899 -2.693946857 -6.303682099 H -0.012637372 -1.798291622 -6.917100915 H 0.867644669 -3.276308899 -6.580025620 H -0.885260437 -3.276308899 -6.560666890 C 0.048398577 2.657033191 -6.303682099 H 0.050067066 3.732067659 -6.454761368 H 0.930349107 2.254050382 -6.791836664 H -0.822555999 2.254050382 -6.811195393 end BASIS Type TZP Core Small END Occupation keeporbitals=2000 geometry iterations 250 convergence e=0.0005 grad=0.005 rad=0.005 end scf iterations 2000 convergens 0.0000007 end unrestricted charge 3 1 xc gga PW91 end endinput