From owner-chemistry[ AT ]ccl.net Tue Jul 28 06:50:01 2009 From: "Ol Ga eurisco1,pochta.ru" To: CCL Subject: CCL:G: Ru-complex geometry specification problem Message-Id: <-39864-090728061111-4712-g+3iEiTj97mLdIi6YyzI3Q..server.ccl.net> X-Original-From: "Ol Ga" Date: Tue, 28 Jul 2009 06:11:07 -0400 Sent to CCL by: "Ol Ga" [eurisco1..pochta.ru] Dear Cleophas Muhavini Wawire, I corrected your input. It should be : #P B3LYP/Gen pseudo=read geom=coord gfinput iop(6/7=3) scf=tight Opt Freq Ru(bpy)3-2+ Opt+Freq Ru=DZQ 2 1 Ru 0.000000 0.000000 0.000000 N 1.637655 0.788035 1.046540 N 1.637655 -0.788035 -1.046540 C 2.859124 0.449484 0.571137 C 1.548271 1.609776 2.097857 C 2.662250 2.124769 2.727798 C 3.919291 1.790734 2.248252 C 4.014758 0.948118 1.158544 C 2.859124 -0.449484 -0.571137 C 1.548271 -1.609776 -2.097857 C 2.662250 -2.124769 -2.727798 C 3.919291 -1.790734 -2.248252 C 4.014758 -0.948118 -1.158544 H 0.535711 1.851838 2.435586 H 2.538391 2.789686 3.587166 H 4.821855 2.189017 2.721122 H 4.993359 0.671879 0.757350 H 0.535711 -1.851838 -2.435586 H 2.538391 -2.789686 -3.587166 H 4.821855 -2.189017 -2.721122 H 4.993359 -0.671879 -0.757350 N -0.136369 -1.812268 1.046540 N -1.501286 -1.024233 -1.046540 C -1.040298 -2.700816 0.571137 C 0.619971 -2.145730 2.097857 C 0.508979 -3.367961 2.727798 C -0.408825 -4.289573 2.248252 C -1.186285 -3.950941 1.158544 C -1.818826 -2.251332 -0.571137 C -2.168242 -0.535954 -2.097857 C -3.171229 -1.243192 -2.727798 C -3.510466 -2.498839 -2.248252 C -2.828473 -3.002823 -1.158544 H 1.335883 -1.389858 2.435586 H 1.146743 -3.593154 3.587166 H -0.515183 -5.270357 2.721122 H -1.914815 -4.660315 0.757350 H -1.871594 0.461980 -2.435586 H -3.685134 -0.803468 -3.587166 H -4.306672 -3.081340 -2.721122 H -3.078544 -3.988437 -0.757350 N -1.501286 1.024233 1.046540 N -0.136369 1.812268 -1.046540 C -1.818826 2.251332 0.571137 C -2.168242 0.535954 2.097857 C -3.171229 1.243192 2.727798 C -3.510466 2.498839 2.248252 C -2.828473 3.002823 1.158544 C -1.040298 2.700816 -0.571137 C 0.619971 2.145730 -2.097857 C 0.508979 3.367961 -2.727798 C -0.408825 4.289573 -2.248252 C -1.186285 3.950941 -1.158544 H -1.871594 -0.461980 2.435586 H -3.685134 0.803468 3.587166 H -4.306672 3.081340 2.721122 H -3.078544 3.988437 0.757350 H 1.335883 1.389858 -2.435586 H 1.146743 3.593154 -3.587166 H -0.515183 5.270357 -2.721122 H -1.914815 4.660315 -0.757350 Ru 0 SP 4 1.00 0.5600000000D+02 -0.2836999440D-02 -0.3198001447D-02 0.4625000000D+01 0.1891660626D+01 -0.1037660470D+00 0.3793000000D+01 -0.3431010322D+01 -0.1275940577D+00 0.1367000000D+01 0.2074445590D+01 0.1146533519D+01 SP 2 1.00 0.1528000000D+01 -0.6903497953D-01 -0.7298999210D-01 0.9673000000D-01 0.1020342697D+01 0.1008641891D+01 SP 1 1.00 0.3636000000D-01 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.5183000000D+00 0.1000000000D+01 0.1000000000D+01 D 3 1.00 0.1030000000D+02 0.1196100946D-01 0.2044000000D+01 0.3645752884D+00 0.8988000000D+00 0.6943165493D+00 D 1 1.00 0.3443000000D+00 1.0000000 D 1 1.00 0.1108000000D+00 1.0000000 D 1 1.00 0.7280000000D-01 1.0000000 F 2 1.00 0.2692440000D+01 0.2446125669D+00 0.9655700000D+00 0.8407833859D+00 F 1 1.00 0.4134700000D+00 1.0000000 F 1 1.00 0.1770500000D+00 1.0000000 **** C N H 0 6-31G **** Ru 0 Ru-ECP 3 28 f-ul potential 1 1 6.9830400 -7.9844800 s-ul potential 3 0 1.2939300 4.8238400 2 3.0487100 -81.3193600 2 3.8716300 124.3691700 p-ul potential 3 0 1.2027300 3.8659000 2 2.8230300 -72.1504800 2 3.4839100 103.6700600 d-ul potential 2 0 14.3374300 3.2108300 2 4.9000300 42.0732100 Second : You may use GaussView (it costs $$$) or/and free or not expensive editors/viewers like ChemCraft, Avogadro, WxMacMolplot etc Sincerely, Ol Ga > Sent to CCL by: "Cleophas Muhavini Wawire" [muhavini:-:yahoo.com] > Hello. > Could someone kindly help me to (1) understand why the following > input file yields the following output using g03 and also to (2) > help me understand the steps (softwares if any) necessary in > converting the given molecular specification into Z-matrix format > from the cartesian coordinates format used here. > OUTPUT FILE > =================================================================================================================================== > Pseudopotential Parameters > > =================================================================================================================================== > Center Atomic Valence Angular Power Coordinates > Number Number Electrons Momentum of R > Exponent Coefficient X Y Z > > =================================================================================================================================== > WANTED AN INTEGER AS INPUT. > FOUND AN END-OF-LINE FOR INPUT. > DZQ