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_cond.in.vdw... disentangle: T amalgamate : F degeneracy : 2.000 num_frag : 2 num_wann : 18 18 tol_occ : 0.900 pxyz : 1 F F T pxyz : 2 F F T tol_dist : 0.050 [amalgamate not used; ignoring tol_dist] units : ang centres, sqrt(quadratic spreads) [in Ang], and electronic occupancies: 1 1 6.87421307 9.14966728 7.98652984 0.77077297 1.99766800 1 2 5.82470426 7.33171193 7.98654263 0.77081089 1.99766648 1 3 7.92372300 7.33171197 7.98654160 0.77080983 1.99766654 1 4 5.82470213 8.54360131 7.98654165 0.77080976 1.99766654 1 5 6.87421133 6.72564832 7.98653008 0.77077298 1.99766800 1 6 7.92372337 8.54360257 7.98654192 0.77081041 1.99766650 1 7 5.81781279 6.10827498 8.02577532 0.81563342 1.97484612 1 8 7.93061517 6.10827507 8.02577595 0.81563300 1.97484588 1 9 8.98642436 7.93765822 8.02604440 0.81557631 1.97468776 1 10 4.76200438 7.93765870 8.02604323 0.81557561 1.97468832 1 11 5.81781228 9.76704209 8.02577688 0.81563340 1.97484540 1 12 7.93061504 9.76704194 8.02577785 0.81563418 1.97484484 1 13 8.37733306 7.93765820 7.79262302 1.11802202 1.02764626 1 14 7.62573462 9.23932688 7.79293401 1.11809733 1.02748616 1 15 6.12269292 9.23932624 7.79293527 1.11809650 1.02748684 1 16 5.37109523 7.93765786 7.79262367 1.11802118 1.02764656 1 17 6.12269351 6.63599137 7.79293568 1.11809526 1.02748712 1 18 7.62573377 6.63599058 7.79293612 1.11809621 1.02748662 2 1 8.37733306 7.93765820 12.31611098 1.11802203 1.02764626 2 2 7.62573462 9.23932688 12.31580002 1.11809733 1.02748618 2 3 6.12269292 9.23932624 12.31579875 1.11809650 1.02748684 2 4 5.37109522 7.93765786 12.31611035 1.11802118 1.02764658 2 5 6.12269351 6.63599137 12.31579836 1.11809525 1.02748714 2 6 7.62573376 6.63599058 12.31579789 1.11809621 1.02748662 2 7 6.87421307 9.14966728 12.12220416 0.77077297 1.99766800 2 8 5.82470426 7.33171193 12.12219137 0.77081089 1.99766648 2 9 7.92372301 7.33171196 12.12219241 0.77080983 1.99766654 2 10 5.82470213 8.54360131 12.12219235 0.77080976 1.99766654 2 11 6.87421133 6.72564832 12.12220393 0.77077298 1.99766800 2 12 7.92372336 8.54360257 12.12219209 0.77081041 1.99766650 2 13 5.81781279 6.10827499 12.08295867 0.81563343 1.97484610 2 14 7.93061517 6.10827507 12.08295806 0.81563300 1.97484588 2 15 8.98642436 7.93765822 12.08268961 0.81557631 1.97468778 2 16 4.76200438 7.93765870 12.08269077 0.81557561 1.97468832 2 17 5.81781228 9.76704209 12.08295712 0.81563340 1.97484540 2 18 7.93061504 9.76704194 12.08295615 0.81563419 1.97484484 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 6.87421307 9.14966728 7.98652984 0.77077297 1.99766800 1 2 5.82470426 7.33171193 7.98654263 0.77081089 1.99766648 1 3 7.92372300 7.33171197 7.98654160 0.77080983 1.99766654 1 4 5.82470213 8.54360131 7.98654165 0.77080976 1.99766654 1 5 6.87421133 6.72564832 7.98653008 0.77077298 1.99766800 1 6 7.92372337 8.54360257 7.98654192 0.77081041 1.99766650 1 7 5.81781279 6.10827498 8.02577532 0.81563342 1.97484612 1 8 7.93061517 6.10827507 8.02577595 0.81563300 1.97484588 1 9 8.98642436 7.93765822 8.02604440 0.81557631 1.97468776 1 10 4.76200438 7.93765870 8.02604323 0.81557561 1.97468832 1 11 5.81781228 9.76704209 8.02577688 0.81563340 1.97484540 1 12 7.93061504 9.76704194 8.02577785 0.81563418 1.97484484 1 13 8.37733306 7.93765820 8.17535170 0.69174083 0.51382313 1 14 7.62573462 9.23932688 8.17568846 0.69178743 0.51374308 1 15 6.12269292 9.23932624 8.17568944 0.69178692 0.51374342 1 16 5.37109523 7.93765786 8.17535206 0.69174032 0.51382328 1 17 6.12269351 6.63599137 8.17568943 0.69178615 0.51374356 1 18 7.62573377 6.63599058 8.17569020 0.69178674 0.51374331 1 19 8.37733306 7.93765820 7.40989434 0.69174083 0.51382313 1 20 7.62573462 9.23932688 7.41017955 0.69178743 0.51374308 1 21 6.12269292 9.23932624 7.41018110 0.69178692 0.51374342 1 22 5.37109523 7.93765786 7.40989529 0.69174032 0.51382328 1 23 6.12269351 6.63599137 7.41018194 0.69178615 0.51374356 1 24 7.62573377 6.63599058 7.41018205 0.69178674 0.51374331 2 1 8.37733306 7.93765820 12.69883966 0.69174084 0.51382313 2 2 7.62573462 9.23932688 12.69855447 0.69178743 0.51374309 2 3 6.12269292 9.23932624 12.69855293 0.69178692 0.51374342 2 4 5.37109522 7.93765786 12.69883873 0.69174032 0.51382329 2 5 6.12269351 6.63599137 12.69855211 0.69178614 0.51374357 2 6 7.62573376 6.63599058 12.69855196 0.69178674 0.51374331 2 7 6.87421307 9.14966728 12.12220416 0.77077297 1.99766800 2 8 5.82470426 7.33171193 12.12219137 0.77081089 1.99766648 2 9 7.92372301 7.33171196 12.12219241 0.77080983 1.99766654 2 10 5.82470213 8.54360131 12.12219235 0.77080976 1.99766654 2 11 6.87421133 6.72564832 12.12220393 0.77077298 1.99766800 2 12 7.92372336 8.54360257 12.12219209 0.77081041 1.99766650 2 13 5.81781279 6.10827499 12.08295867 0.81563343 1.97484610 2 14 7.93061517 6.10827507 12.08295806 0.81563300 1.97484588 2 15 8.98642436 7.93765822 12.08268961 0.81557631 1.97468778 2 16 4.76200438 7.93765870 12.08269077 0.81557561 1.97468832 2 17 5.81781228 9.76704209 12.08295712 0.81563340 1.97484540 2 18 7.93061504 9.76704194 12.08295615 0.81563419 1.97484484 2 19 8.37733306 7.93765820 11.93338231 0.69174084 0.51382313 2 20 7.62573462 9.23932688 11.93304556 0.69178743 0.51374309 2 21 6.12269292 9.23932624 11.93304458 0.69178692 0.51374342 2 22 5.37109522 7.93765786 11.93338196 0.69174032 0.51382329 2 23 6.12269351 6.63599137 11.93304462 0.69178614 0.51374357 2 24 7.62573376 6.63599058 11.93304382 0.69178674 0.51374331 ================================================== vdW energy = -0.00279211 Ha C6_eff = 1284.40288209 Ha*Bohr^6 ================================================== Have a nice day.
