From owner-chemistry # - at - # ccl.net Mon Jul 14 15:49:01 2008 From: "Ol Ga eurisco1*pochta.ru" To: CCL Subject: CCL:G: G03 Input- Syntax error Message-Id: <-37346-080714154518-30028-/ZbNOpqCyYI5P2UCF4uNiA ~~ server.ccl.net> X-Original-From: "Ol Ga" Date: Mon, 14 Jul 2008 15:45:11 -0400 Sent to CCL by: "Ol Ga" [eurisco1(-)pochta.ru] Dear Marc Walter! I suggest You to see a correct route section depends on non-standart pseudopotential (test433). Or You can send me :-) your input and i will fix it Sincerely, Ol Ga correct route: #p HF/gen pseudo=read 6d scrf=pcm NOSYMM test scf=tight Gaussian Test Job 433 (Part 43): c6h5I optimized HF/6-31G** in vacuo (title) 0 1 53 -1.546002 .000000 .000000 6 .559106 .000000 .000000 6 1.244030 .000000 1.204396 1 .710354 .000000 2.135620 6 2.630057 .000000 1.198038 1 3.162506 .000000 2.132150 6 3.324817 .000000 .000000 1 4.399813 .000000 .000000 6 1.244030 .000000 -1.204396 1 .710354 .000000 -2.135620 6 2.630057 .000000 -1.198038 1 3.162506 .000000 -2.132150 Hg 0 SP 5 1.00 25.54000000 -0.2204100000E-01 -0.6068000000E-02 8.458000000 0.3098450000 0.6300000000E-01 4.493000000 -1.080984000 -0.3145020000 1.751000000 1.093600000 0.7463980000 0.675300000 0.519202000 0.4872530000 D 3 1.00 4.204000000 -0.5584900000E-01 1.871000000 0.4782210000 0.821500000 0.6220060000 D 1 1.00 0.370000000 1.0000000000 D 1 1.00 0.167400000 1.0000000000 SP 1 1.00 1.586000000 1.0000000000 1.000000000 SP 1 1.00 0.1520000000 1.000000000 1.000000000 SP 1 1.00 0.4780000000E-01 1.000000000 1.000000000 **** Cu 0 LANL2DZ **** Br 0 LANL2DZ D 1 1.0 0.451 1.0 **** I 0 LANL2DZ D 1 1.0 0.451 1.0 **** H 0 6-31G **** C 0 6-31G* **** N 0 6-31G* **** O 0 6-31G* **** F 0 6-31G* **** P 0 6-31G* **** S 0 6-31G* **** Cl 0 6-31G* **** Br 0 LanL2DZ I 0 Lanl2dz Hg 0 SBK 4 60 L=4 COMPONENT 1 1 4.85764000 -11.51618000 L=0 COMPONENT 3 0 1.17357000 4.09547000 2 3.70966000 -310.08898000 2 4.18793000 394.68735000 L=1 COMPONENT 3 0 0.95913000 3.61202000 2 2.99268000 -148.42850000 2 3.58353000 211.83161000 L=2 COMPONENT 2 0 35.54665000 8.27074000 2 5.29318000 92.85678000 L=3 COMPONENT 1 0 1.80978000 6.28302000 Cu 0 STOLL 3 10 F 1 2 0. 0. S 2 2 30.22 355.770158 2 13.19 70.8653575 P 2 2 33.13 233.891976 2 13.22 53.9472990 D 2 2 38.42 -31.2721650 2 13.26 -2.74110382