From av@ocirs4.unizh.ch Wed Jul 13 09:55:33 1994 Received: from rzusuntk.unizh.ch for av@ocirs4.unizh.ch by www.ccl.net (8.6.9/930601.1506) id JAA03480; Wed, 13 Jul 1994 09:14:18 -0400 Received: from ocirs4.unizh.ch by rzusuntk.unizh.ch (4.1/SMI-4.1.9) id AA22960; Wed, 13 Jul 94 15:15:15 +0200 Received: by ocirs4.unizh.ch (AIX 3.2/UCB 5.64/4.03) id AA11148; Wed, 13 Jul 1994 14:15:14 +0100 Date: Wed, 13 Jul 1994 14:15:14 +0100 From: av@ocirs4.unizh.ch (Alexander Voityuk) Message-Id: <9407131315.AA11148@ocirs4.unizh.ch> To: chemistry@ccl.net Subject: PF6- in MNDO/d MNDO/d gives other results for PF6- as presented in output by E.Fleischman from Cray Research Inc. Right output follows: GEOMETRY OPTIMIZATION FOR ENERGY MINIMUM PF6- anion Oh f HEAT OF FORMATION -520.596 KCAL/MOL TOTAL ENERGY -3022.270 EV ELECTRON ENERGY -8525.141 EV NUCLEIC ENERGY 5502.871 EV IONIZATION ENERGY 38.551 EV NET ATOMIC CHARGES AND ORBITAL POPULATIONS ATOM CHARGE S PX PY PZ DX2Y2 DXZ DZ2 DYZ DXY F -.3948 1.866 1.657 1.936 1.936 P 1.3690 .822 .573 .573 .573 .262 .189 .262 .189 .189 F -.3948 1.866 1.936 1.657 1.936 F -.3948 1.866 1.936 1.936 1.657 F -.3948 1.866 1.936 1.936 1.657 F -.3948 1.866 1.936 1.657 1.936 F -.3948 1.866 1.657 1.936 1.936 FINAL VARIABLES AND GRADIENTS I 1 X(I) 1.70144 G(I) .01141 FINAL OPTIMIZED GRADIENT NORM .01141 FINAL CARTESIAN GRADIENT NORM .00466 ATOM ATOMIC BOND LENGTH BOND ANGLE TWIST ANGLE NUMBER NUMBER (ANGSTROMS) (DEGREES) (DEGREES) I NA I NB NA I NC NB NA I NA NB NC 1 9 2 15 1.70144 * 1 3 9 1.70144 90.00000 2 1 4 9 1.70144 90.00000 90.00000 2 1 3 5 9 1.70144 90.00000 -90.00000 2 1 3 6 9 1.70144 90.00000 180.00000 2 1 3 7 9 1.70144 90.00000 180.00000 2 3 1 __________________________________________________________________________________________________________________________ A.Voityuk