Running w90_vdw. Written by L Andrinopoulos et al. (c) 2012. L Andrinopoulos, NDM Hine and AA Mostofi, J Chem Phys 135, 154105 (2011). Reading input file benzene_s_val.in.vdw... disentangle: F amalgamate : F degeneracy : 2.000 num_frag : 2 num_wann : 15 15 tol_occ : 0.900 [disentanglement not used; ignoring tol_occ] pxyz : 1 F F F pxyz : 2 F F F [disentanglement not used; ignoring pxyz] tol_dist : 0.050 [amalgamate not used; ignoring tol_dist] units : ang centres, sqrt(quadratic spreads) [in Ang], and electronic occupancies: 1 1 6.87421310 9.16473619 7.93813921 0.78193241 2.00000000 1 2 7.82032332 8.48391048 8.22329881 1.09342415 2.00000000 1 3 5.81165279 7.32416649 7.93813932 0.78196297 2.00000000 1 4 7.93677411 7.32416666 7.93813933 0.78196177 2.00000000 1 5 5.93013669 8.48273597 7.64765142 1.09824613 2.00000000 1 6 6.87421278 6.84745448 7.64762635 1.09822768 2.00000000 1 7 7.81829035 8.48273654 7.64765181 1.09824617 2.00000000 1 8 5.80854321 6.09722900 7.93751792 0.80793802 2.00000000 1 9 7.93988492 6.09722921 7.93751795 0.80793726 2.00000000 1 10 9.00072045 7.93515620 7.93751830 0.80781351 2.00000000 1 11 4.74770846 7.93515673 7.93751828 0.80781321 2.00000000 1 12 5.81287503 9.78058986 7.93751794 0.80794005 2.00000000 1 13 7.93555257 9.78058990 7.93751794 0.80794059 2.00000000 1 14 5.92810361 8.48390988 8.22329913 1.09342399 2.00000000 1 15 6.87421269 6.84510562 8.22332369 1.09340455 2.00000000 2 1 5.81165095 8.55114668 12.17059468 0.78196168 2.00000000 2 2 6.87421141 6.71057907 12.17059481 0.78193253 2.00000000 2 3 7.93677437 8.55114786 12.17059469 0.78196236 2.00000000 2 4 6.87421346 9.02786237 12.46110632 1.09822758 2.00000000 2 5 6.87421345 9.03021114 11.88541154 1.09340457 2.00000000 2 6 5.92810473 7.39140548 11.88543304 1.09342400 2.00000000 2 7 7.82032316 7.39140547 11.88543505 1.09342397 2.00000000 2 8 5.81287555 6.09472748 12.17121611 0.80794061 2.00000000 2 9 7.93555259 6.09472759 12.17121608 0.80794005 2.00000000 2 10 9.00072043 7.94016047 12.17121571 0.80781343 2.00000000 2 11 4.74770854 7.94016095 12.17121573 0.80781307 2.00000000 2 12 5.80854264 9.77808831 12.17121606 0.80793754 2.00000000 2 13 7.93988498 9.77808831 12.17121605 0.80793794 2.00000000 2 14 7.81829017 7.39257949 12.46108240 1.09824608 2.00000000 2 15 5.93013774 7.39257950 12.46108449 1.09824610 2.00000000 done reading input file calculating E_vdW and C6_effective ... centres, sqrt(quadratic spreads) [in Ang], and electronic occupancies after any p-splitting and amalgamation: 1 1 6.87421310 9.16473619 7.93813921 0.78193241 2.00000000 1 2 7.82032332 8.48391048 8.22329881 1.09342415 2.00000000 1 3 5.81165279 7.32416649 7.93813932 0.78196297 2.00000000 1 4 7.93677411 7.32416666 7.93813933 0.78196177 2.00000000 1 5 5.93013669 8.48273597 7.64765142 1.09824613 2.00000000 1 6 6.87421278 6.84745448 7.64762635 1.09822768 2.00000000 1 7 7.81829035 8.48273654 7.64765181 1.09824617 2.00000000 1 8 5.80854321 6.09722900 7.93751792 0.80793802 2.00000000 1 9 7.93988492 6.09722921 7.93751795 0.80793726 2.00000000 1 10 9.00072045 7.93515620 7.93751830 0.80781351 2.00000000 1 11 4.74770846 7.93515673 7.93751828 0.80781321 2.00000000 1 12 5.81287503 9.78058986 7.93751794 0.80794005 2.00000000 1 13 7.93555257 9.78058990 7.93751794 0.80794059 2.00000000 1 14 5.92810361 8.48390988 8.22329913 1.09342399 2.00000000 1 15 6.87421269 6.84510562 8.22332369 1.09340455 2.00000000 2 1 5.81165095 8.55114668 12.17059468 0.78196168 2.00000000 2 2 6.87421141 6.71057907 12.17059481 0.78193253 2.00000000 2 3 7.93677437 8.55114786 12.17059469 0.78196236 2.00000000 2 4 6.87421346 9.02786237 12.46110632 1.09822758 2.00000000 2 5 6.87421345 9.03021114 11.88541154 1.09340457 2.00000000 2 6 5.92810473 7.39140548 11.88543304 1.09342400 2.00000000 2 7 7.82032316 7.39140547 11.88543505 1.09342397 2.00000000 2 8 5.81287555 6.09472748 12.17121611 0.80794061 2.00000000 2 9 7.93555259 6.09472759 12.17121608 0.80794005 2.00000000 2 10 9.00072043 7.94016047 12.17121571 0.80781343 2.00000000 2 11 4.74770854 7.94016095 12.17121573 0.80781307 2.00000000 2 12 5.80854264 9.77808831 12.17121606 0.80793754 2.00000000 2 13 7.93988498 9.77808831 12.17121605 0.80793794 2.00000000 2 14 7.81829017 7.39257949 12.46108240 1.09824608 2.00000000 2 15 5.93013774 7.39257950 12.46108449 1.09824610 2.00000000 ================================================== vdW energy = -0.00505911 Ha C6_eff = 2730.69639045 Ha*Bohr^6 ================================================== Have a nice day.
