LiHH2Ocn

LiHH2Ocn - CNDO Calculations for LiH, Bent, and Linear...

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CNDO Calculations for LiH, Bent, and Linear Water Data file for LiH: 1 231 -0.805 0.00 0.00 0.805 0.00 0.00 Output file for LiH COULOMBIC REPULSION INTEGRALS (BOTTOM TRIANGLE) AND INTERNUCLEAR DISTANCES (TOP TRIANGLE) 31 3 0.236133 3.042518 1 0.253955 0.750000 OVERLAP MATRIX 1 1112 1 1.0 0. 0. 0. 0.3917LiHcndo.pdf 1 0. 0. 1.0 0. 1 0. 0. 1.0 2 0.3917 0.5051 0. 1.0000 SCF EIGENVALUES (A.U.) AND ASSOCIATED EIGENVECTORS EIGENVECTORS LISTED IN COLUMNS -0.4818 0.0322 0.0767 0.0767 0.2186 12345 1 0.4240 0.8225 0.3790 1 0.4290 -0.5510 0.7158 1 1.0000 1 1.0000 2 0.7976 -0.1409 -0.5865 SCF BONDORDER MATRIX 11112 1 0.3596 0.3638 0.6764 1 0.3638 0.3681 0.6843 1 0 .0 . 1 0 . 2 0.6764 0.6843 1.272 ELECTRONIC ENERGY= -1.4162 TOTAL ENERGY= -1.0875
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TOTAL ATOM ELECTRON DENSITIES LiH 3 0.728 1 1.272 DIPOLE FROM ATOM DENSITIES -2.11 0. 0. COMPLETE DIPOLE -6.21 0. 0. _____________________________________________________________________________ Data File for Bent Water 1 3811 0.00 0.00 0.00 0.96 0.00 0.00 0.00 -0.96 0.00 Output File for Bent Water COULOMBIC REPULSION INTEGRALS (BOTTOM TRIANGLE) AND INTERNUCLEAR DISTANCES (TOP TRIANGLE) 811 8 0.826465 1.814172 1.814172 1 0.499877 0.750000 2.565627 1 0.499877 0.375567 0.750000 OVERLAP MATRIX 111123 1 1.0 0. 0.4777 0.4777 1 0.3820 1 -0.3820 1 0 .0 .1 . 0 0 . 2 0.4777 0.3820 0.3331 3 0.4777 -0.3820 0.3331 SCF EIGENVALUES (A.U.) AND ASSOCIATED EIGENVECTORS EIGENVECTORS LISTED IN COLUMNS -1.4980 -0.7550 -0.7379 -0.6570 0.3190 0.3557 123456 1 0.8547 -0.0000 -0.3547 0.0000 -0.3791 1 0.0623 0.5498 0.5790 0.4447 -0.4012 1 -0.0623 0.5498 -0.5790 0.4447 0.4012 1 1.0000 2 0.3617 0.4447 0.3192 -0.5498 0.5169 3 0.3617 -0.4447 0.3192 0.5498 0.5169
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LiHH2Ocn - CNDO Calculations for LiH, Bent, and Linear...

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