Nr of k-points = 3 Nr of Spins = 1 Nr of basis orbs = 26 *********************************************************************** k-point = 1 0.779961 0.000000 0.000000 Spin component = 1 Num. wavefunctions = 26 Wavefunction = 1 Energy (eV) = -18.756839 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) |psi|^2 1 C 1 1 2s 0.196096 -0.339644 0.153811 1 C 2 2 2s 0.072734 -0.125979 0.021161 1 C 5 5 2px -0.082291 0.142532 0.027087 1 C 8 8 2px 0.168397 -0.291675 0.113432 1 C 11 11 2Pdz2 0.001279 -0.002215 0.000007 1 C 13 13 2Pdx2-y2 -0.021381 0.037032 0.001829 2 C 14 1 2s 0.392189 -0.000002 0.153812 2 C 15 2 2s 0.145467 -0.000000 0.021161 2 C 18 5 2px 0.164582 -0.000000 0.027087 2 C 21 8 2px -0.336797 -0.000002 0.113432 2 C 24 11 2Pdz2 0.002557 0.000000 0.000007 2 C 26 13 2Pdx2-y2 -0.042761 0.000000 0.001829 ----------------------------------------------------------------------- Wavefunction = 2 Energy (eV) = -17.833230 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) |psi|^2 1 C 1 1 2s 0.208138 -0.360427 0.173229 1 C 2 2 2s -0.006059 0.010495 0.000147 1 C 3 3 2py -0.000015 0.000026 0.000000 1 C 5 5 2px -0.032798 0.056795 0.004301 1 C 6 6 2py 0.000007 -0.000012 0.000000 1 C 8 8 2px -0.154135 0.266917 0.095002 1 C 11 11 2Pdz2 -0.003396 0.005881 0.000046 1 C 13 13 2Pdx2-y2 -0.001507 0.002608 0.000009 2 C 14 1 2s -0.416208 -0.000035 0.173229 2 C 15 2 2s 0.012118 0.000002 0.000147 2 C 16 3 2py -0.000030 -0.000000 0.000000 2 C 18 5 2px -0.065585 -0.000005 0.004301 2 C 19 6 2py 0.000014 0.000000 0.000000 2 C 21 8 2px -0.308225 -0.000029 0.095003 2 C 24 11 2Pdz2 0.006791 0.000001 0.000046 2 C 26 13 2Pdx2-y2 0.003012 0.000000 0.000009 ----------------------------------------------------------------------- Wavefunction = 3 Energy (eV) = -11.167328 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) |psi|^2 1 C 1 1 2s -0.000015 0.000026 0.000000 1 C 2 2 2s 0.000007 -0.000013 0.000000 1 C 3 3 2py 0.153462 -0.265789 0.094195 1 C 6 6 2py 0.158956 -0.275305 0.101060 1 C 8 8 2px 0.000006 -0.000011 0.000000 1 C 9 9 2Pdxy 0.013897 -0.024069 0.000772 2 C 14 1 2s -0.000030 -0.000000 0.000000 2 C 15 2 2s 0.000014 0.000000 0.000000 2 C 16 3 2py -0.306911 -0.000007 0.094194 2 C 19 6 2py -0.317900 -0.000008 0.101060 2 C 21 8 2px -0.000013 -0.000000 0.000000 2 C 22 9 2Pdxy 0.027793 0.000001 0.000772 ----------------------------------------------------------------------- Wavefunction = 4 Energy (eV) = -6.988295 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) |psi|^2 1 C 4 4 2pz -0.229934 0.398258 0.211479 1 C 7 7 2pz -0.087537 0.151617 0.030650 1 C 12 12 2Pdxz -0.035977 0.062314 0.005177 2 C 17 4 2pz -0.459869 0.000000 0.211479 2 C 20 7 2pz -0.175073 0.000000 0.030650 2 C 25 12 2Pdxz 0.071954 0.000000 0.005177 ----------------------------------------------------------------------- Wavefunction = 5 Energy (eV) = -2.915077 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) |psi|^2 1 C 4 4 2pz -0.282465 0.489270 0.319172 1 C 7 7 2pz -0.055803 0.096658 0.012457 1 C 12 12 2Pdxz 0.065188 -0.112916 0.017000 2 C 17 4 2pz 0.564953 -0.000015 0.319172 2 C 20 7 2pz 0.111610 -0.000003 0.012457 2 C 25 12 2Pdxz 0.130382 -0.000003 0.017000 ----------------------------------------------------------------------- Wavefunction = 6 Energy (eV) = 3.105295 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) |psi|^2 1 C 1 1 2s 0.328929 -0.569723 0.432779 1 C 2 2 2s 0.065036 -0.112645 0.016919 1 C 3 3 2py 0.000017 -0.000030 0.000000 1 C 5 5 2px 0.054445 -0.094300 0.011857 1 C 6 6 2py -0.000006 0.000010 0.000000 1 C 8 8 2px 0.087211 -0.151054 0.030423 1 C 11 11 2Pdz2 0.064035 -0.110912 0.016402 1 C 13 13 2Pdx2-y2 0.139798 -0.242137 0.078174 2 C 14 1 2s -0.657859 -0.000001 0.432779 2 C 15 2 2s -0.130071 0.000000 0.016919 2 C 16 3 2py 0.000034 0.000000 0.000000 2 C 18 5 2px 0.108889 -0.000001 0.011857 2 C 19 6 2py -0.000012 -0.000000 0.000000 2 C 21 8 2px 0.174422 0.000000 0.030423 2 C 24 11 2Pdz2 -0.128070 -0.000000 0.016402 2 C 26 13 2Pdx2-y2 -0.279596 0.000000 0.078174 ----------------------------------------------------------------------- Wavefunction = 7 Energy (eV) = 10.134755 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) |psi|^2 1 C 1 1 2s -0.679950 1.177690 1.849287 1 C 2 2 2s 0.624523 -1.081687 1.560075 1 C 3 3 2py -0.000034 0.000058 0.000000 1 C 5 5 2px -0.197416 0.341938 0.155895 1 C 6 6 2py 0.000025 -0.000044 0.000000 1 C 8 8 2px 0.393008 -0.680711 0.617823 1 C 11 11 2Pdz2 -0.171311 0.296714 0.117387 1 C 13 13 2Pdx2-y2 0.007647 -0.013245 0.000234 2 C 14 1 2s -1.359883 -0.000004 1.849283 2 C 15 2 2s 1.249029 0.000003 1.560073 2 C 16 3 2py 0.000067 0.000000 0.000000 2 C 18 5 2px 0.394834 0.000005 0.155894 2 C 19 6 2py -0.000051 -0.000000 0.000000 2 C 21 8 2px -0.786017 -0.000008 0.617823 2 C 24 11 2Pdz2 -0.342618 -0.000001 0.117387 2 C 26 13 2Pdx2-y2 0.015295 0.000000 0.000234 ----------------------------------------------------------------------- Wavefunction = 8 Energy (eV) = 10.878378 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) |psi|^2 1 C 4 4 2pz 1.227293 -2.125733 6.024990 1 C 7 7 2pz -1.250614 2.166127 6.256141 1 C 12 12 2Pdxz -0.087146 0.150940 0.030377 2 C 17 4 2pz -2.454585 -0.000011 6.024987 2 C 20 7 2pz 2.501227 0.000011 6.256139 2 C 25 12 2Pdxz -0.174291 -0.000001 0.030377 ----------------------------------------------------------------------- Wavefunction = 9 Energy (eV) = 11.355623 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) |psi|^2 1 C 1 1 2s -0.633165 1.096649 1.603536 1 C 2 2 2s 0.573888 -0.993984 1.317351 1 C 5 5 2px 0.444864 -0.770522 0.791608 1 C 6 6 2py -0.000042 0.000072 0.000000 1 C 8 8 2px -0.604122 1.046369 1.459851 1 C 11 11 2Pdz2 -0.125360 0.217126 0.062859 1 C 13 13 2Pdx2-y2 0.012300 -0.021304 0.000605 2 C 14 1 2s 1.266309 -0.000006 1.603537 2 C 15 2 2s -1.147759 0.000004 1.317352 2 C 18 5 2px 0.889724 0.000002 0.791609 2 C 19 6 2py -0.000084 -0.000000 0.000000 2 C 21 8 2px -1.208243 -0.000006 1.459852 2 C 24 11 2Pdz2 0.250717 -0.000000 0.062859 2 C 26 13 2Pdx2-y2 -0.024599 0.000000 0.000605 ----------------------------------------------------------------------- Wavefunction = 10 Energy (eV) = 13.301711 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) |psi|^2 1 C 4 4 2pz -1.426955 2.471538 8.144702 1 C 7 7 2pz 1.381049 -2.392028 7.629097 1 C 12 12 2Pdxz 0.026507 -0.045913 0.002811 2 C 17 4 2pz -2.853893 -0.000026 8.144704 2 C 20 7 2pz 2.762082 0.000025 7.629099 2 C 25 12 2Pdxz -0.053016 -0.000001 0.002811 ----------------------------------------------------------------------- Wavefunction = 11 Energy (eV) = 15.075508 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) |psi|^2 1 C 1 1 2s 0.000040 -0.000068 0.000000 1 C 2 2 2s -0.000048 0.000083 0.000000 1 C 3 3 2py 0.200596 -0.347446 0.160958 1 C 5 5 2px -0.000035 0.000061 0.000000 1 C 6 6 2py -0.693327 1.200880 1.922814 1 C 8 8 2px 0.000041 -0.000071 0.000000 1 C 9 9 2Pdxy 0.107905 -0.186896 0.046574 1 C 11 11 2Pdz2 0.000022 -0.000039 0.000000 1 C 13 13 2Pdx2-y2 0.000005 -0.000009 0.000000 2 C 14 1 2s -0.000079 0.000000 0.000000 2 C 15 2 2s 0.000096 -0.000000 0.000000 2 C 16 3 2py 0.401195 0.000002 0.160958 2 C 18 5 2px -0.000070 0.000000 0.000000 2 C 19 6 2py -1.386655 -0.000001 1.922813 2 C 21 8 2px 0.000081 0.000000 0.000000 2 C 22 9 2Pdxy -0.215810 0.000000 0.046574 2 C 24 11 2Pdz2 -0.000044 -0.000000 0.000000 2 C 26 13 2Pdx2-y2 -0.000010 0.000000 0.000000 ----------------------------------------------------------------------- Wavefunction = 12 Energy (eV) = 19.624885 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) |psi|^2 1 C 1 1 2s 0.637582 -1.104339 1.626074 1 C 2 2 2s -0.862985 1.494747 2.979012 1 C 3 3 2py -0.000108 0.000188 0.000000 1 C 5 5 2px -0.000364 0.000633 0.000001 1 C 6 6 2py 0.000085 -0.000147 0.000000 1 C 8 8 2px 0.486863 -0.843277 0.948152 1 C 11 11 2Pdz2 0.100985 -0.174912 0.040792 1 C 13 13 2Pdx2-y2 0.053563 -0.092774 0.011476 2 C 14 1 2s 1.275179 0.000005 1.626081 2 C 15 2 2s -1.725983 -0.000003 2.979018 2 C 16 3 2py 0.000217 -0.000000 0.000000 2 C 18 5 2px 0.000729 0.000001 0.000001 2 C 19 6 2py -0.000170 0.000000 0.000000 2 C 21 8 2px -0.973730 -0.000000 0.948151 2 C 24 11 2Pdz2 0.201971 -0.000000 0.040792 2 C 26 13 2Pdx2-y2 0.107126 0.000000 0.011476 ----------------------------------------------------------------------- Wavefunction = 13 Energy (eV) = 20.259389 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) |psi|^2 1 C 10 10 2Pdyz 0.420200 -0.727809 0.706274 2 C 23 10 2Pdyz -0.840401 0.000000 0.706274 ----------------------------------------------------------------------- Wavefunction = 14 Energy (eV) = 28.966977 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) |psi|^2 1 C 1 1 2s 0.000047 -0.000082 0.000000 1 C 2 2 2s -0.000038 0.000067 0.000000 1 C 3 3 2py 5.111742 -8.854633104.534432 1 C 5 5 2px -0.000010 0.000018 0.000000 1 C 6 6 2py -4.115229 7.128460 67.750051 1 C 8 8 2px 0.000015 -0.000027 0.000000 1 C 9 9 2Pdxy -0.173080 0.299811 0.119844 1 C 13 13 2Pdx2-y2 0.000006 -0.000010 0.000000 2 C 14 1 2s 0.000096 0.000000 0.000000 2 C 15 2 2s -0.000078 -0.000000 0.000000 2 C 16 3 2py -10.224210 0.000416104.534468 2 C 18 5 2px 0.000020 -0.000000 0.000000 2 C 19 6 2py 8.231043 -0.000334 67.750074 2 C 21 8 2px -0.000031 0.000000 0.000000 2 C 22 9 2Pdxy -0.346184 0.000014 0.119844 2 C 26 13 2Pdx2-y2 0.000011 0.000000 0.000000 ----------------------------------------------------------------------- Wavefunction = 15 Energy (eV) = 29.477373 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) |psi|^2 1 C 1 1 2s 4.051084 -7.016658 65.644778 1 C 2 2 2s -3.251871 5.632387 42.298447 1 C 3 3 2py -0.000050 0.000086 0.000000 1 C 5 5 2px 0.972860 -1.685051 3.785853 1 C 6 6 2py 0.000047 -0.000081 0.000000 1 C 8 8 2px -1.086126 1.881230 4.718696 1 C 9 9 2Pdxy -0.000011 0.000019 0.000000 1 C 11 11 2Pdz2 0.323719 -0.560698 0.419175 1 C 13 13 2Pdx2-y2 0.272770 -0.472451 0.297613 2 C 14 1 2s -8.102145 0.000011 65.644746 2 C 15 2 2s 6.503724 -0.000008 42.298429 2 C 16 3 2py -0.000102 0.000000 0.000000 2 C 18 5 2px 1.945728 0.000005 3.785858 2 C 19 6 2py 0.000096 -0.000000 0.000000 2 C 21 8 2px -2.172257 -0.000003 4.718700 2 C 22 9 2Pdxy 0.000022 0.000000 0.000000 2 C 24 11 2Pdz2 -0.647438 -0.000000 0.419175 2 C 26 13 2Pdx2-y2 -0.545539 0.000000 0.297613 ----------------------------------------------------------------------- Wavefunction = 16 Energy (eV) = 33.672001 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) |psi|^2 1 C 4 4 2pz -4.569574 7.914722 83.523840 1 C 7 7 2pz 3.350572 -5.803351 44.905215 1 C 12 12 2Pdxz -0.517463 0.896272 1.071073 2 C 17 4 2pz 9.139138 -0.000004 83.523843 2 C 20 7 2pz -6.701135 0.000003 44.905216 2 C 25 12 2Pdxz -1.034926 -0.000000 1.071073 ----------------------------------------------------------------------- Wavefunction = 17 Energy (eV) = 39.387828 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) |psi|^2 1 C 1 1 2s -0.000009 0.000015 0.000000 1 C 2 2 2s -0.000008 0.000014 0.000000 1 C 3 3 2py 3.281379 -5.683515 43.069789 1 C 5 5 2px -0.000029 0.000050 0.000000 1 C 6 6 2py -2.707741 4.689942 29.327419 1 C 8 8 2px 0.000026 -0.000046 0.000000 1 C 9 9 2Pdxy 0.678953 -1.175979 1.843902 1 C 13 13 2Pdx2-y2 -0.000017 0.000029 0.000000 2 C 14 1 2s -0.000018 0.000000 0.000000 2 C 15 2 2s -0.000016 -0.000000 0.000000 2 C 16 3 2py -6.562756 -0.000010 43.069771 2 C 18 5 2px 0.000057 -0.000000 0.000000 2 C 19 6 2py 5.415479 0.000007 29.327409 2 C 21 8 2px -0.000053 0.000000 0.000000 2 C 22 9 2Pdxy 1.357904 0.000001 1.843902 2 C 26 13 2Pdx2-y2 -0.000034 0.000000 0.000000 ----------------------------------------------------------------------- Wavefunction = 18 Energy (eV) = 51.175491 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) |psi|^2 1 C 1 1 2s 0.518879 -0.899055 1.077535 1 C 2 2 2s 0.228809 -0.396072 0.209226 1 C 3 3 2py -0.000033 0.000057 0.000000 1 C 5 5 2px 1.773620 -3.071802 12.581695 1 C 6 6 2py 0.000032 -0.000056 0.000000 1 C 8 8 2px -1.485437 2.572709 8.825352 1 C 9 9 2Pdxy 0.000014 -0.000024 0.000000 1 C 11 11 2Pdz2 0.565965 -0.980264 1.281233 1 C 13 13 2Pdx2-y2 -0.565482 0.979447 1.279086 2 C 14 1 2s -1.038061 -0.000163 1.077571 2 C 15 2 2s -0.457400 0.000119 0.209215 2 C 16 3 2py -0.000066 -0.000000 0.000000 2 C 18 5 2px 3.547057 -0.000104 12.581615 2 C 19 6 2py 0.000064 0.000000 0.000000 2 C 21 8 2px -2.970741 0.000076 8.825303 2 C 22 9 2Pdxy -0.000028 0.000000 0.000000 2 C 24 11 2Pdz2 -1.131915 0.000010 1.281231 2 C 26 13 2Pdx2-y2 1.130967 0.000000 1.279086 ----------------------------------------------------------------------- Wavefunction = 19 Energy (eV) = 52.011190 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) |psi|^2 1 C 1 1 2s 8.655816-15.002961300.011976 1 C 2 2 2s -6.341132 10.990946161.010855 1 C 3 3 2py -0.000034 0.000059 0.000000 1 C 5 5 2px -5.224679 9.055866109.305984 1 C 6 6 2py 0.000029 -0.000050 0.000000 1 C 8 8 2px 3.822546 -6.625562 58.509929 1 C 11 11 2Pdz2 -0.517219 0.896470 1.071175 1 C 13 13 2Pdx2-y2 -0.018145 0.031474 0.001320 2 C 14 1 2s 17.320851 -0.005419300.011900 2 C 15 2 2s -12.689004 0.003979161.010848 2 C 16 3 2py 0.000068 -0.000000 0.000000 2 C 18 5 2px 10.454953 -0.003256109.306060 2 C 19 6 2py -0.000057 0.000000 0.000000 2 C 21 8 2px -7.649181 0.002385 58.509974 2 C 24 11 2Pdz2 -1.034977 0.000331 1.071177 2 C 26 13 2Pdx2-y2 -0.036328 0.000000 0.001320 ----------------------------------------------------------------------- Wavefunction = 20 Energy (eV) = 55.624309 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) |psi|^2 1 C 4 4 2pz -2.174034 3.765590 18.906089 1 C 7 7 2pz 1.380648 -2.391386 7.624914 1 C 12 12 2Pdxz 0.927352 -1.606242 3.439995 2 C 17 4 2pz -4.348113 0.000022 18.906087 2 C 20 7 2pz 2.761324 -0.000014 7.624913 2 C 25 12 2Pdxz -1.854722 0.000010 3.439995 ----------------------------------------------------------------------- Wavefunction = 21 Energy (eV) = 61.966618 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) |psi|^2 1 C 1 1 2s 0.000114 -0.000198 0.000000 1 C 2 2 2s -0.000083 0.000144 0.000000 1 C 3 3 2py 9.755517-16.897004380.678843 1 C 5 5 2px 0.000022 -0.000037 0.000000 1 C 6 6 2py -7.189339 12.452266206.745528 1 C 8 8 2px -0.000019 0.000034 0.000000 1 C 9 9 2Pdxy 0.519454 -0.899722 1.079333 1 C 13 13 2Pdx2-y2 0.000006 -0.000011 0.000000 2 C 14 1 2s -0.000229 0.000000 0.000000 2 C 15 2 2s 0.000166 0.000000 0.000000 2 C 16 3 2py 19.510993 0.000019380.678854 2 C 18 5 2px 0.000043 0.000000 0.000000 2 C 19 6 2py -14.378649 -0.000015206.745534 2 C 21 8 2px -0.000039 -0.000000 0.000000 2 C 22 9 2Pdxy -1.038909 -0.000003 1.079333 2 C 26 13 2Pdx2-y2 -0.000013 0.000000 0.000000 ----------------------------------------------------------------------- Wavefunction = 22 Energy (eV) = 68.612945 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) |psi|^2 1 C 4 4 2pz 0.000007 -0.000013 0.000000 1 C 7 7 2pz -0.000005 0.000009 0.000000 1 C 10 10 2Pdyz -1.197278 2.073759 5.733952 2 C 17 4 2pz -0.000015 0.000000 0.000000 2 C 20 7 2pz 0.000011 -0.000000 0.000000 2 C 23 10 2Pdyz -2.394567 0.000007 5.733952 ----------------------------------------------------------------------- Wavefunction = 23 Energy (eV) = 73.007409 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) |psi|^2 1 C 1 1 2s 17.161326-29.720945********** 1 C 2 2 2s -11.144837 19.301244496.745393 1 C 3 3 2py 0.000092 -0.000159 0.000000 1 C 5 5 2px 4.811953 -8.333579 92.603426 1 C 6 6 2py -0.000079 0.000137 0.000000 1 C 8 8 2px -3.495974 6.054497 48.878766 1 C 9 9 2Pdxy -0.000016 0.000028 0.000000 1 C 11 11 2Pdz2 -0.323354 0.559995 0.418152 1 C 13 13 2Pdx2-y2 -0.017627 0.030524 0.001242 2 C 14 1 2s -34.319757 -0.001668********** 2 C 15 2 2s 22.287786 0.001079496.745423 2 C 16 3 2py 0.000184 0.000000 0.000000 2 C 18 5 2px 9.623066 0.000453 92.603395 2 C 19 6 2py -0.000158 -0.000000 0.000000 2 C 21 8 2px -6.991334 -0.000326 48.878750 2 C 22 9 2Pdxy 0.000032 0.000000 0.000000 2 C 24 11 2Pdz2 0.646647 0.000028 0.418152 2 C 26 13 2Pdx2-y2 0.035249 0.000000 0.001242 ----------------------------------------------------------------------- Wavefunction = 24 Energy (eV) = 98.026752 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) |psi|^2 1 C 1 1 2s -2.693068 4.664604 29.011143 1 C 2 2 2s 1.117444 -1.935517 4.994907 1 C 3 3 2py -0.000023 0.000039 0.000000 1 C 5 5 2px -2.093481 3.626026 17.530722 1 C 6 6 2py 0.000019 -0.000033 0.000000 1 C 8 8 2px 1.672583 -2.897007 11.190185 1 C 9 9 2Pdxy -0.000009 0.000015 0.000000 1 C 11 11 2Pdz2 0.081112 -0.140493 0.026317 1 C 13 13 2Pdx2-y2 -1.502028 2.601590 9.024357 2 C 14 1 2s -5.386204 -0.000036 29.011191 2 C 15 2 2s 2.234932 0.000024 4.994920 2 C 16 3 2py 0.000046 0.000000 0.000000 2 C 18 5 2px 4.186972 0.000005 17.530733 2 C 19 6 2py -0.000038 -0.000000 0.000000 2 C 21 8 2px -3.345174 -0.000004 11.190191 2 C 22 9 2Pdxy -0.000017 0.000000 0.000000 2 C 24 11 2Pdz2 0.162226 0.000001 0.026317 2 C 26 13 2Pdx2-y2 -3.004057 0.000000 9.024357 ----------------------------------------------------------------------- Wavefunction = 25 Energy (eV) = 112.395769 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) |psi|^2 1 C 1 1 2s -13.317837 23.067389709.469240 1 C 2 2 2s 7.888429-13.663293248.912880 1 C 3 3 2py -0.000005 0.000009 0.000000 1 C 5 5 2px 17.122695-29.657461********** 1 C 8 8 2px -13.487120 23.360445727.612807 1 C 11 11 2Pdz2 -0.809571 1.402227 2.621647 1 C 13 13 2Pdx2-y2 0.445485 -0.771609 0.793837 2 C 14 1 2s -26.635863 -0.000011709.469207 2 C 15 2 2s 15.776973 0.000008248.912870 2 C 16 3 2py 0.000010 0.000000 0.000000 2 C 18 5 2px -34.245462 0.000085********** 2 C 21 8 2px 26.974299 -0.000066727.612823 2 C 24 11 2Pdz2 -1.619150 0.000002 2.621646 2 C 26 13 2Pdx2-y2 0.890975 0.000000 0.793837 ----------------------------------------------------------------------- Wavefunction = 26 Energy (eV) = 120.804013 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) |psi|^2 1 C 1 1 2s 0.000149 -0.000258 0.000000 1 C 2 2 2s -0.000101 0.000176 0.000000 1 C 3 3 2py -16.646165 28.831471********** 1 C 5 5 2px 0.000032 -0.000056 0.000000 1 C 6 6 2py 13.203412-22.868555697.300919 1 C 8 8 2px -0.000024 0.000041 0.000000 1 C 9 9 2Pdxy 1.668253 -2.889444 11.131955 1 C 11 11 2Pdz2 -0.000006 0.000010 0.000000 2 C 14 1 2s -0.000299 -0.000000 0.000000 2 C 15 2 2s 0.000203 0.000000 0.000000 2 C 16 3 2py -33.291868 -0.000280********** 2 C 18 5 2px 0.000065 0.000000 0.000000 2 C 19 6 2py 26.406455 0.000221697.300888 2 C 21 8 2px -0.000047 -0.000000 0.000000 2 C 22 9 2Pdxy -3.336459 -0.000027 11.131955 2 C 24 11 2Pdz2 0.000011 0.000000 0.000000 ----------------------------------------------------------------------- *********************************************************************** k-point = 2 0.000000 0.000000 0.000000 Spin component = 1 Num. wavefunctions = 26 Wavefunction = 1 Energy (eV) = -23.922181 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) |psi|^2 1 C 1 1 2s 0.263223 0.000000 0.069286 1 C 2 2 2s 0.192843 0.000000 0.037188 1 C 11 11 2Pdz2 -0.011773 -0.000000 0.000139 2 C 14 1 2s 0.263223 0.000000 0.069287 2 C 15 2 2s 0.192842 0.000000 0.037188 2 C 24 11 2Pdz2 -0.011773 -0.000000 0.000139 ----------------------------------------------------------------------- Wavefunction = 2 Energy (eV) = -12.177210 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) |psi|^2 1 C 4 4 2pz -0.286795 -0.000000 0.082251 1 C 7 7 2pz -0.215922 -0.000000 0.046622 2 C 17 4 2pz -0.286796 0.000000 0.082252 2 C 20 7 2pz -0.215922 -0.000000 0.046622 ----------------------------------------------------------------------- Wavefunction = 3 Energy (eV) = -7.828561 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) |psi|^2 1 C 3 3 2py 0.365894 0.000000 0.133879 1 C 5 5 2px 0.629793 0.000000 0.396639 1 C 6 6 2py 0.022082 0.000000 0.000488 1 C 8 8 2px 0.038009 0.000000 0.001445 1 C 9 9 2Pdxy 0.039078 0.000000 0.001527 1 C 13 13 2Pdx2-y2 -0.067262 0.000000 0.004524 2 C 16 3 2py -0.365894 -0.000000 0.133878 2 C 18 5 2px -0.629793 0.000000 0.396639 2 C 19 6 2py -0.022083 0.000000 0.000488 2 C 21 8 2px -0.038009 0.000000 0.001445 2 C 22 9 2Pdxy 0.039078 0.000000 0.001527 2 C 26 13 2Pdx2-y2 -0.067262 0.000000 0.004524 ----------------------------------------------------------------------- Wavefunction = 4 Energy (eV) = -7.828039 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) |psi|^2 1 C 3 3 2py 0.629662 0.000000 0.396474 1 C 5 5 2px -0.365818 0.000000 0.133823 1 C 6 6 2py 0.038103 0.000000 0.001452 1 C 8 8 2px -0.022137 -0.000000 0.000490 1 C 9 9 2Pdxy 0.067274 0.000000 0.004526 1 C 13 13 2Pdx2-y2 0.039085 0.000000 0.001528 2 C 16 3 2py -0.629661 -0.000000 0.396473 2 C 18 5 2px 0.365818 0.000000 0.133823 2 C 19 6 2py -0.038104 0.000000 0.001452 2 C 21 8 2px 0.022137 0.000000 0.000490 2 C 22 9 2Pdxy 0.067274 0.000000 0.004526 2 C 26 13 2Pdx2-y2 0.039085 0.000000 0.001528 ----------------------------------------------------------------------- Wavefunction = 5 Energy (eV) = 2.484563 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) |psi|^2 1 C 1 1 2s 0.919615 0.000000 0.845691 1 C 2 2 2s -0.850123 0.000000 0.722710 1 C 11 11 2Pdz2 0.349119 0.000000 0.121884 2 C 14 1 2s 0.919614 0.000000 0.845690 2 C 15 2 2s -0.850123 -0.000000 0.722709 2 C 24 11 2Pdz2 0.349119 0.000000 0.121884 ----------------------------------------------------------------------- Wavefunction = 6 Energy (eV) = 3.604682 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) |psi|^2 1 C 3 3 2py 0.394538 0.000000 0.155660 1 C 5 5 2px 0.685800 0.000000 0.470322 1 C 6 6 2py 0.034321 0.000000 0.001178 1 C 8 8 2px 0.059660 0.000000 0.003559 1 C 9 9 2Pdxy -0.138025 -0.000000 0.019051 1 C 13 13 2Pdx2-y2 0.239920 0.000000 0.057562 2 C 16 3 2py 0.394538 0.000000 0.155660 2 C 18 5 2px 0.685800 0.000000 0.470322 2 C 19 6 2py 0.034321 0.000000 0.001178 2 C 21 8 2px 0.059660 0.000000 0.003559 2 C 22 9 2Pdxy 0.138024 0.000000 0.019051 2 C 26 13 2Pdx2-y2 -0.239920 0.000000 0.057561 ----------------------------------------------------------------------- Wavefunction = 7 Energy (eV) = 3.605330 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) |psi|^2 1 C 1 1 2s 0.000047 0.000000 0.000000 1 C 2 2 2s -0.000034 -0.000000 0.000000 1 C 3 3 2py 0.685875 0.000000 0.470425 1 C 5 5 2px -0.394580 0.000000 0.155693 1 C 6 6 2py 0.059576 0.000000 0.003549 1 C 8 8 2px -0.034274 -0.000000 0.001175 1 C 9 9 2Pdxy -0.239946 -0.000000 0.057574 1 C 13 13 2Pdx2-y2 -0.138040 0.000000 0.019055 2 C 14 1 2s -0.000047 -0.000000 0.000000 2 C 15 2 2s 0.000034 0.000000 0.000000 2 C 16 3 2py 0.685876 0.000000 0.470426 2 C 18 5 2px -0.394580 -0.000000 0.155693 2 C 19 6 2py 0.059576 0.000000 0.003549 2 C 21 8 2px -0.034274 -0.000000 0.001175 2 C 22 9 2Pdxy 0.239946 0.000000 0.057574 2 C 26 13 2Pdx2-y2 0.138040 0.000000 0.019055 ----------------------------------------------------------------------- Wavefunction = 8 Energy (eV) = 6.308671 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) |psi|^2 1 C 4 4 2pz 0.878097 0.000000 0.771055 1 C 7 7 2pz -1.263026 -0.000000 1.595234 2 C 17 4 2pz 0.878097 0.000000 0.771054 2 C 20 7 2pz -1.263024 -0.000000 1.595231 ----------------------------------------------------------------------- Wavefunction = 9 Energy (eV) = 6.671884 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) |psi|^2 1 C 4 4 2pz -0.434729 -0.000000 0.188989 1 C 7 7 2pz -0.563797 0.000000 0.317867 2 C 17 4 2pz 0.434728 0.000000 0.188988 2 C 20 7 2pz 0.563798 0.000000 0.317868 ----------------------------------------------------------------------- Wavefunction = 10 Energy (eV) = 8.491788 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) |psi|^2 1 C 1 1 2s -1.382000 0.000000 1.909924 1 C 2 2 2s 1.841881 0.000000 3.392527 1 C 11 11 2Pdz2 0.208173 0.000000 0.043336 2 C 14 1 2s 1.382000 0.000000 1.909924 2 C 15 2 2s -1.841881 -0.000000 3.392527 2 C 24 11 2Pdz2 -0.208173 -0.000000 0.043336 ----------------------------------------------------------------------- Wavefunction = 11 Energy (eV) = 23.296827 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) |psi|^2 1 C 1 1 2s 1.426334 0.000000 2.034428 1 C 2 2 2s -2.340357 0.000000 5.477271 1 C 11 11 2Pdz2 -0.440912 -0.000000 0.194404 2 C 14 1 2s 1.426334 0.000000 2.034428 2 C 15 2 2s -2.340357 -0.000000 5.477272 2 C 24 11 2Pdz2 -0.440912 -0.000000 0.194404 ----------------------------------------------------------------------- Wavefunction = 12 Energy (eV) = 27.648193 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) |psi|^2 1 C 10 10 2Pdyz -0.538006 0.000000 0.289450 1 C 12 12 2Pdxz -0.907533 -0.000000 0.823615 2 C 23 10 2Pdyz 0.538006 0.000000 0.289450 2 C 25 12 2Pdxz 0.907533 0.000000 0.823615 ----------------------------------------------------------------------- Wavefunction = 13 Energy (eV) = 27.648264 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) |psi|^2 1 C 10 10 2Pdyz -0.907533 -0.000000 0.823615 1 C 12 12 2Pdxz 0.538006 0.000000 0.289450 2 C 23 10 2Pdyz 0.907533 0.000000 0.823615 2 C 25 12 2Pdxz -0.538006 0.000000 0.289450 ----------------------------------------------------------------------- Wavefunction = 14 Energy (eV) = 42.077993 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) |psi|^2 1 C 10 10 2Pdyz 0.819880 0.000000 0.672203 1 C 12 12 2Pdxz 1.439430 0.000000 2.071960 2 C 23 10 2Pdyz 0.819880 0.000000 0.672203 2 C 25 12 2Pdxz 1.439430 0.000000 2.071960 ----------------------------------------------------------------------- Wavefunction = 15 Energy (eV) = 42.078137 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) |psi|^2 1 C 10 10 2Pdyz 1.439430 0.000000 2.071960 1 C 12 12 2Pdxz -0.819880 -0.000000 0.672203 2 C 23 10 2Pdyz 1.439431 0.000000 2.071960 2 C 25 12 2Pdxz -0.819880 0.000000 0.672203 ----------------------------------------------------------------------- Wavefunction = 16 Energy (eV) = 47.579469 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) |psi|^2 1 C 3 3 2py -3.441586 -0.000000 11.844512 1 C 5 5 2px -5.948132 0.000000 35.380274 1 C 6 6 2py 2.071164 0.000000 4.289720 1 C 8 8 2px 3.579614 0.000000 12.813639 1 C 9 9 2Pdxy -0.582015 0.000000 0.338741 1 C 13 13 2Pdx2-y2 1.005904 0.000000 1.011844 2 C 16 3 2py -3.441579 -0.000000 11.844467 2 C 18 5 2px -5.948132 -0.000000 35.380272 2 C 19 6 2py 2.071159 0.000000 4.289699 2 C 21 8 2px 3.579614 0.000000 12.813638 2 C 22 9 2Pdxy 0.582014 0.000000 0.338741 2 C 26 13 2Pdx2-y2 -1.005904 0.000000 1.011844 ----------------------------------------------------------------------- Wavefunction = 17 Energy (eV) = 47.581474 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) |psi|^2 1 C 1 1 2s 0.000082 0.000000 0.000000 1 C 2 2 2s -0.000029 0.000000 0.000000 1 C 3 3 2py -5.949619 -0.000000 35.397970 1 C 5 5 2px 3.442434 0.000000 11.850349 1 C 6 6 2py 3.580795 0.000000 12.822090 1 C 8 8 2px -2.071837 -0.000000 4.292508 1 C 9 9 2Pdxy -1.005853 -0.000000 1.011741 1 C 11 11 2Pdz2 -0.000027 -0.000000 0.000000 1 C 13 13 2Pdx2-y2 -0.581985 0.000000 0.338707 2 C 14 1 2s -0.000082 0.000000 0.000000 2 C 15 2 2s 0.000029 0.000000 0.000000 2 C 16 3 2py -5.949607 -0.000000 35.397828 2 C 18 5 2px 3.442433 0.000000 11.850344 2 C 19 6 2py 3.580785 0.000000 12.822025 2 C 21 8 2px -2.071836 0.000000 4.292506 2 C 22 9 2Pdxy 1.005853 0.000000 1.011740 2 C 24 11 2Pdz2 0.000027 0.000000 0.000000 2 C 26 13 2Pdx2-y2 0.581985 0.000000 0.338707 ----------------------------------------------------------------------- Wavefunction = 18 Energy (eV) = 53.636371 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) |psi|^2 1 C 3 3 2py 13.172780 0.000000173.522146 1 C 5 5 2px 22.845505 0.000000521.917109 1 C 6 6 2py -10.139704 0.000000102.813589 1 C 8 8 2px -17.585251 -0.000000309.241050 1 C 9 9 2Pdxy 0.297018 0.000000 0.088220 1 C 13 13 2Pdx2-y2 -0.515118 0.000000 0.265346 2 C 16 3 2py -13.172782 -0.000000173.522180 2 C 18 5 2px -22.845505 -0.000000521.917102 2 C 19 6 2py 10.139704 0.000000102.813604 2 C 21 8 2px 17.585251 0.000000309.241045 2 C 22 9 2Pdxy 0.297018 0.000000 0.088220 2 C 26 13 2Pdx2-y2 -0.515118 0.000000 0.265347 ----------------------------------------------------------------------- Wavefunction = 19 Energy (eV) = 53.636578 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) |psi|^2 1 C 3 3 2py 22.845564 0.000000521.919809 1 C 5 5 2px -13.172815 0.000000173.523058 1 C 6 6 2py -17.585287 0.000000309.242331 1 C 8 8 2px 10.139725 0.000000102.814020 1 C 9 9 2Pdxy 0.515101 0.000000 0.265329 1 C 13 13 2Pdx2-y2 0.297009 0.000000 0.088214 2 C 16 3 2py -22.845567 -0.000000521.919917 2 C 18 5 2px 13.172815 0.000000173.523062 2 C 19 6 2py 17.585289 0.000000309.242376 2 C 21 8 2px -10.139725 -0.000000102.814023 2 C 22 9 2Pdxy 0.515101 0.000000 0.265329 2 C 26 13 2Pdx2-y2 0.297009 0.000000 0.088214 ----------------------------------------------------------------------- Wavefunction = 20 Energy (eV) = 61.354765 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) |psi|^2 1 C 1 1 2s 6.921279 0.000000 47.904100 1 C 2 2 2s -6.035748 0.000000 36.430256 1 C 3 3 2py -0.000505 -0.000000 0.000000 1 C 5 5 2px 0.000293 0.000000 0.000000 1 C 6 6 2py 0.000389 0.000000 0.000000 1 C 8 8 2px -0.000226 -0.000000 0.000000 1 C 11 11 2Pdz2 2.091689 0.000000 4.375161 2 C 14 1 2s -6.921279 0.000000 47.904100 2 C 15 2 2s 6.035748 0.000000 36.430256 2 C 16 3 2py -0.000505 -0.000000 0.000000 2 C 18 5 2px 0.000296 0.000000 0.000000 2 C 19 6 2py 0.000389 0.000000 0.000000 2 C 21 8 2px -0.000228 0.000000 0.000000 2 C 24 11 2Pdz2 -2.091689 -0.000000 4.375161 ----------------------------------------------------------------------- Wavefunction = 21 Energy (eV) = 71.149013 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) |psi|^2 1 C 3 3 2py 3.501199 0.000000 12.258395 1 C 5 5 2px 6.065747 0.000000 36.793286 1 C 6 6 2py -2.248669 0.000000 5.056511 1 C 8 8 2px -3.895768 -0.000000 15.177011 1 C 9 9 2Pdxy -1.035585 -0.000000 1.072437 1 C 13 13 2Pdx2-y2 1.794124 0.000000 3.218883 2 C 16 3 2py -3.501201 -0.000000 12.258409 2 C 18 5 2px -6.065736 -0.000000 36.793150 2 C 19 6 2py 2.248670 0.000000 5.056518 2 C 21 8 2px 3.895759 0.000000 15.176940 2 C 22 9 2Pdxy -1.035585 0.000000 1.072437 2 C 26 13 2Pdx2-y2 1.794124 0.000000 3.218881 ----------------------------------------------------------------------- Wavefunction = 22 Energy (eV) = 71.151466 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) |psi|^2 1 C 3 3 2py 6.065525 0.000000 36.790588 1 C 5 5 2px -3.501084 0.000000 12.257588 1 C 6 6 2py -3.895593 -0.000000 15.175642 1 C 8 8 2px 2.248578 0.000000 5.056101 1 C 9 9 2Pdxy -1.794129 -0.000000 3.218898 1 C 13 13 2Pdx2-y2 -1.035588 0.000000 1.072442 2 C 16 3 2py -6.065528 -0.000000 36.790634 2 C 18 5 2px 3.501078 0.000000 12.257544 2 C 19 6 2py 3.895596 0.000000 15.175665 2 C 21 8 2px -2.248572 0.000000 5.056078 2 C 22 9 2Pdxy -1.794129 -0.000000 3.218898 2 C 26 13 2Pdx2-y2 -1.035588 0.000000 1.072442 ----------------------------------------------------------------------- Wavefunction = 23 Energy (eV) = 72.662529 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) |psi|^2 1 C 4 4 2pz 28.457573 0.000000809.833457 1 C 7 7 2pz -21.357458 -0.000000456.140994 2 C 17 4 2pz -28.457573 0.000000809.833458 2 C 20 7 2pz 21.357458 0.000000456.140996 ----------------------------------------------------------------------- Wavefunction = 24 Energy (eV) = 73.921560 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) |psi|^2 1 C 3 3 2py -17.570958 -0.000000308.738560 1 C 5 5 2px -30.435465 0.000000926.317501 1 C 6 6 2py 14.087876 0.000000198.468240 1 C 8 8 2px 24.402258 0.000000595.470178 1 C 9 9 2Pdxy 0.556725 0.000000 0.309943 1 C 13 13 2Pdx2-y2 -0.964328 0.000000 0.929929 2 C 16 3 2py -17.570958 -0.000000308.738558 2 C 18 5 2px -30.435467 -0.000000926.317632 2 C 19 6 2py 14.087876 0.000000198.468240 2 C 21 8 2px 24.402259 0.000000595.470244 2 C 22 9 2Pdxy -0.556725 -0.000000 0.309943 2 C 26 13 2Pdx2-y2 0.964329 0.000000 0.929931 ----------------------------------------------------------------------- Wavefunction = 25 Energy (eV) = 73.922419 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) |psi|^2 1 C 1 1 2s -0.000335 0.000000 0.000000 1 C 2 2 2s 0.000235 0.000000 0.000000 1 C 3 3 2py -30.435175 -0.000000926.299869 1 C 5 5 2px 17.570789 0.000000308.732639 1 C 6 6 2py 24.402086 0.000000595.461822 1 C 8 8 2px -14.087776 -0.000000198.465429 1 C 9 9 2Pdxy 0.964376 0.000000 0.930021 1 C 11 11 2Pdz2 -0.000032 -0.000000 0.000000 1 C 13 13 2Pdx2-y2 0.556752 0.000000 0.309973 2 C 14 1 2s 0.000335 0.000000 0.000000 2 C 15 2 2s -0.000235 -0.000000 0.000000 2 C 16 3 2py -30.435175 -0.000000926.299847 2 C 18 5 2px 17.570791 0.000000308.732684 2 C 19 6 2py 24.402086 0.000000595.461812 2 C 21 8 2px -14.087777 0.000000198.465452 2 C 22 9 2Pdxy -0.964376 0.000000 0.930020 2 C 24 11 2Pdz2 0.000032 0.000000 0.000000 2 C 26 13 2Pdx2-y2 -0.556752 0.000000 0.309973 ----------------------------------------------------------------------- Wavefunction = 26 Energy (eV) = 167.523975 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) |psi|^2 1 C 1 1 2s -68.035207 -0.000000********** 1 C 2 2 2s 43.196566 0.000000********** 1 C 3 3 2py 0.000092 0.000000 0.000000 1 C 5 5 2px -0.000052 0.000000 0.000000 1 C 6 6 2py -0.000076 0.000000 0.000000 1 C 8 8 2px 0.000043 0.000000 0.000000 1 C 11 11 2Pdz2 -0.722901 -0.000000 0.522586 2 C 14 1 2s 68.035207 0.000000********** 2 C 15 2 2s -43.196566 -0.000000********** 2 C 16 3 2py 0.000092 0.000000 0.000000 2 C 18 5 2px -0.000053 0.000000 0.000000 2 C 19 6 2py -0.000076 -0.000000 0.000000 2 C 21 8 2px 0.000044 0.000000 0.000000 2 C 24 11 2Pdz2 0.722901 0.000000 0.522586 ----------------------------------------------------------------------- *********************************************************************** k-point = 3 0.000000 0.900600 0.000000 Spin component = 1 Num. wavefunctions = 26 Wavefunction = 1 Energy (eV) = -17.125981 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) |psi|^2 1 C 1 1 2s -0.454871 -0.000011 0.206907 1 C 2 2 2s -0.072439 -0.000008 0.005247 1 C 3 3 2py -0.001352 -0.090252 0.008147 1 C 5 5 2px -0.090281 0.001315 0.008152 1 C 6 6 2py 0.004130 0.277324 0.076926 1 C 8 8 2px 0.277290 -0.004090 0.076906 1 C 9 9 2Pdxy 0.000506 0.034140 0.001166 1 C 11 11 2Pdz2 -0.006045 0.000000 0.000037 1 C 13 13 2Pdx2-y2 -0.034144 0.000505 0.001166 2 C 14 1 2s -0.454615 0.006737 0.206720 2 C 15 2 2s -0.072399 0.001079 0.005243 2 C 16 3 2py 0.000017 -0.090303 0.008155 2 C 18 5 2px 0.090331 -0.000020 0.008160 2 C 19 6 2py -0.000027 0.277481 0.076996 2 C 21 8 2px -0.277445 0.000013 0.076976 2 C 22 9 2Pdxy 0.000001 -0.034160 0.001167 2 C 24 11 2Pdz2 -0.006042 0.000089 0.000037 2 C 26 13 2Pdx2-y2 -0.034164 0.000000 0.001167 ----------------------------------------------------------------------- Wavefunction = 2 Energy (eV) = -17.125663 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) |psi|^2 1 C 1 1 2s 0.454674 -0.000009 0.206728 1 C 2 2 2s 0.072395 -0.000008 0.005241 1 C 3 3 2py -0.001350 -0.090310 0.008158 1 C 5 5 2px -0.090291 0.001354 0.008154 1 C 6 6 2py 0.004156 0.277446 0.076994 1 C 8 8 2px 0.277428 -0.004128 0.076983 1 C 9 9 2Pdxy 0.000510 0.034158 0.001167 1 C 11 11 2Pdz2 0.006043 0.000000 0.000037 1 C 13 13 2Pdx2-y2 -0.034157 0.000511 0.001167 2 C 14 1 2s -0.454830 0.006791 0.206916 2 C 15 2 2s -0.072419 0.001075 0.005246 2 C 16 3 2py -0.000000 0.090278 0.008150 2 C 18 5 2px -0.090260 -0.000005 0.008147 2 C 19 6 2py 0.000008 -0.277352 0.076924 2 C 21 8 2px 0.277333 -0.000020 0.076913 2 C 22 9 2Pdxy 0.000001 0.034146 0.001166 2 C 24 11 2Pdz2 -0.006045 0.000090 0.000037 2 C 26 13 2Pdx2-y2 0.034145 0.000000 0.001166 ----------------------------------------------------------------------- Wavefunction = 3 Energy (eV) = -15.231883 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) |psi|^2 1 C 1 1 2s 0.000001 -0.000048 0.000000 1 C 2 2 2s 0.000032 0.000013 0.000000 1 C 3 3 2py 0.000005 0.107038 0.011457 1 C 5 5 2px -0.107045 0.000006 0.011459 1 C 6 6 2py 0.000016 0.247253 0.061134 1 C 8 8 2px -0.247304 0.000011 0.061159 1 C 9 9 2Pdxy 0.000000 -0.020521 0.000421 1 C 13 13 2Pdx2-y2 -0.020511 0.000002 0.000421 2 C 14 1 2s 0.000001 0.000048 0.000000 2 C 15 2 2s 0.000032 -0.000013 0.000000 2 C 16 3 2py 0.000006 0.107038 0.011457 2 C 18 5 2px 0.107045 -0.000005 0.011459 2 C 19 6 2py 0.000011 0.247253 0.061134 2 C 21 8 2px 0.247305 -0.000016 0.061160 2 C 22 9 2Pdxy 0.000002 0.020521 0.000421 2 C 26 13 2Pdx2-y2 -0.020511 0.000000 0.000421 ----------------------------------------------------------------------- Wavefunction = 4 Energy (eV) = -4.640940 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) |psi|^2 1 C 4 4 2pz -0.513845 -0.294474 0.350751 1 C 7 7 2pz -0.095652 -0.054817 0.012154 1 C 10 10 2Pdyz -0.034514 0.058822 0.004651 1 C 12 12 2Pdxz 0.058817 0.034511 0.004650 2 C 17 4 2pz -0.510490 -0.299532 0.350320 2 C 20 7 2pz -0.095028 -0.055758 0.012139 2 C 23 10 2Pdyz -0.033931 0.059209 0.004657 2 C 25 12 2Pdxz -0.059204 -0.033928 0.004656 ----------------------------------------------------------------------- Wavefunction = 5 Energy (eV) = -4.640477 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) |psi|^2 1 C 4 4 2pz -0.451884 -0.382309 0.350359 1 C 7 7 2pz -0.084101 -0.071152 0.012135 1 C 10 10 2Pdyz 0.044609 -0.051646 0.004657 1 C 12 12 2Pdxz -0.051643 -0.044607 0.004657 2 C 17 4 2pz 0.448224 0.387150 0.350791 2 C 20 7 2pz 0.083419 0.072053 0.012150 2 C 23 10 2Pdyz -0.044051 0.052068 0.004652 2 C 25 12 2Pdxz -0.052065 -0.044049 0.004651 ----------------------------------------------------------------------- Wavefunction = 6 Energy (eV) = 7.872197 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) |psi|^2 1 C 4 4 2pz -0.000038 0.000057 0.000000 1 C 7 7 2pz 0.000052 -0.000079 0.000000 1 C 10 10 2Pdyz 0.285966 0.181488 0.114714 1 C 12 12 2Pdxz -0.181491 0.285973 0.114720 2 C 17 4 2pz -0.000035 0.000059 0.000000 2 C 20 7 2pz 0.000050 -0.000080 0.000000 2 C 23 10 2Pdyz 0.285966 0.181487 0.114714 2 C 25 12 2Pdxz 0.181492 -0.285972 0.114719 ----------------------------------------------------------------------- Wavefunction = 7 Energy (eV) = 9.109954 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) |psi|^2 1 C 1 1 2s 0.611823 -0.000062 0.374327 1 C 2 2 2s -0.239468 0.000017 0.057345 1 C 3 3 2py 0.041978 0.346856 0.122071 1 C 5 5 2px 0.347016 -0.041792 0.122166 1 C 6 6 2py -0.093704 -0.775191 0.609701 1 C 8 8 2px -0.775373 0.093495 0.609945 1 C 9 9 2Pdxy 0.010010 0.082976 0.006985 1 C 11 11 2Pdz2 0.211120 -0.000023 0.044572 1 C 13 13 2Pdx2-y2 -0.082984 0.010028 0.006987 2 C 14 1 2s -0.608364 0.073454 0.375503 2 C 15 2 2s 0.238113 -0.028757 0.057525 2 C 16 3 2py 0.000062 -0.348839 0.121689 2 C 18 5 2px 0.348975 -0.000141 0.121783 2 C 19 6 2py -0.000027 0.779609 0.607790 2 C 21 8 2px -0.779765 0.000202 0.608033 2 C 22 9 2Pdxy 0.000017 0.083446 0.006963 2 C 24 11 2Pdz2 -0.209927 0.025345 0.044712 2 C 26 13 2Pdx2-y2 0.083456 0.000000 0.006965 ----------------------------------------------------------------------- Wavefunction = 8 Energy (eV) = 9.110115 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) |psi|^2 1 C 1 1 2s 0.612848 -0.000018 0.375583 1 C 2 2 2s -0.239955 0.000014 0.057578 1 C 3 3 2py -0.041801 -0.346272 0.121652 1 C 5 5 2px -0.346544 0.041778 0.121838 1 C 6 6 2py 0.093426 0.773918 0.607678 1 C 8 8 2px 0.774251 -0.093339 0.608177 1 C 9 9 2Pdxy -0.009995 -0.082879 0.006969 1 C 11 11 2Pdz2 0.211464 -0.000004 0.044717 1 C 13 13 2Pdx2-y2 0.082805 -0.009991 0.006956 2 C 14 1 2s 0.607485 -0.073278 0.374408 2 C 15 2 2s -0.237856 0.028684 0.057398 2 C 16 3 2py 0.000022 -0.349335 0.122035 2 C 18 5 2px 0.349601 -0.000034 0.122221 2 C 19 6 2py -0.000049 0.780762 0.609589 2 C 21 8 2px -0.781081 0.000078 0.610088 2 C 22 9 2Pdxy 0.000004 0.083611 0.006991 2 C 24 11 2Pdz2 0.209613 -0.025287 0.044577 2 C 26 13 2Pdx2-y2 0.083536 0.000000 0.006978 ----------------------------------------------------------------------- Wavefunction = 9 Energy (eV) = 10.833610 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) |psi|^2 1 C 1 1 2s -0.000251 -0.000066 0.000000 1 C 2 2 2s 0.000213 0.000040 0.000000 1 C 3 3 2py 0.000095 0.775585 0.601532 1 C 5 5 2px -0.775492 0.000036 0.601388 1 C 6 6 2py -0.000154 -0.955269 0.912538 1 C 8 8 2px 0.955025 -0.000008 0.912072 1 C 9 9 2Pdxy -0.000000 -0.150233 0.022570 1 C 11 11 2Pdz2 -0.000069 -0.000035 0.000000 1 C 13 13 2Pdx2-y2 -0.150254 0.000025 0.022576 2 C 14 1 2s -0.000251 0.000066 0.000000 2 C 15 2 2s 0.000213 -0.000040 0.000000 2 C 16 3 2py 0.000036 0.775586 0.601533 2 C 18 5 2px 0.775493 -0.000095 0.601390 2 C 19 6 2py -0.000008 -0.955269 0.912540 2 C 21 8 2px -0.955026 0.000154 0.912074 2 C 22 9 2Pdxy 0.000025 0.150233 0.022570 2 C 24 11 2Pdz2 -0.000069 0.000035 0.000000 2 C 26 13 2Pdx2-y2 -0.150254 0.000000 0.022576 ----------------------------------------------------------------------- Wavefunction = 10 Energy (eV) = 16.040891 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) |psi|^2 1 C 4 4 2pz 2.662041 -3.134784 16.913334 1 C 7 7 2pz -2.413798 2.842456 13.905978 1 C 10 10 2Pdyz -0.008129 -0.007111 0.000117 1 C 12 12 2Pdxz -0.007153 0.008178 0.000118 2 C 17 4 2pz 2.705336 -3.092751 16.883956 2 C 20 7 2pz -2.453056 2.804344 13.881824 2 C 23 10 2Pdyz -0.008240 -0.006997 0.000117 2 C 25 12 2Pdxz 0.007039 -0.008289 0.000118 ----------------------------------------------------------------------- Wavefunction = 11 Energy (eV) = 16.041466 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) |psi|^2 1 C 4 4 2pz 3.290173 -2.461888 16.886131 1 C 7 7 2pz -2.983326 2.232289 13.883347 1 C 10 10 2Pdyz 0.006378 0.008788 0.000118 1 C 12 12 2Pdxz 0.008787 -0.006376 0.000118 2 C 17 4 2pz -3.328781 2.415518 16.915509 2 C 20 7 2pz 3.018334 -2.190243 13.907501 2 C 23 10 2Pdyz -0.006500 -0.008687 0.000118 2 C 25 12 2Pdxz 0.008685 -0.006499 0.000118 ----------------------------------------------------------------------- Wavefunction = 12 Energy (eV) = 16.903578 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) |psi|^2 1 C 1 1 2s -3.922620 -0.000268 15.386949 1 C 2 2 2s 3.611514 0.000249 13.043036 1 C 3 3 2py -0.002889 -0.057729 0.003341 1 C 5 5 2px -0.057463 0.002920 0.003310 1 C 6 6 2py 0.012514 0.246437 0.060888 1 C 8 8 2px 0.246159 -0.012429 0.060749 1 C 9 9 2Pdxy -0.006325 -0.124538 0.015550 1 C 11 11 2Pdz2 -0.276333 -0.000019 0.076360 1 C 13 13 2Pdx2-y2 0.124566 -0.006305 0.015556 2 C 14 1 2s -3.914864 0.198434 15.365534 2 C 15 2 2s 3.604373 -0.182698 13.024884 2 C 16 3 2py -0.000033 -0.057841 0.003346 2 C 18 5 2px 0.057577 0.000011 0.003315 2 C 19 6 2py -0.000040 0.246926 0.060973 2 C 21 8 2px -0.246644 0.000031 0.060833 2 C 22 9 2Pdxy -0.000021 0.124786 0.015571 2 C 24 11 2Pdz2 -0.275787 0.013979 0.076254 2 C 26 13 2Pdx2-y2 0.124812 0.000000 0.015578 ----------------------------------------------------------------------- Wavefunction = 13 Energy (eV) = 16.903810 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) |psi|^2 1 C 1 1 2s -3.920303 -0.000206 15.368775 1 C 2 2 2s 3.609276 0.000188 13.026871 1 C 3 3 2py 0.002946 0.057832 0.003353 1 C 5 5 2px 0.057408 -0.002927 0.003304 1 C 6 6 2py -0.012509 -0.246467 0.060903 1 C 8 8 2px -0.246335 0.012507 0.060837 1 C 9 9 2Pdxy 0.006323 0.124623 0.015571 1 C 11 11 2Pdz2 -0.276141 -0.000014 0.076254 1 C 13 13 2Pdx2-y2 -0.124649 0.006315 0.015577 2 C 14 1 2s 3.917998 -0.198693 15.390187 2 C 15 2 2s -3.607154 0.182927 13.045022 2 C 16 3 2py 0.000016 -0.057867 0.003349 2 C 18 5 2px 0.057442 0.000019 0.003300 2 C 19 6 2py -0.000023 0.246613 0.060818 2 C 21 8 2px -0.246481 -0.000028 0.060753 2 C 22 9 2Pdxy -0.000009 0.124697 0.015549 2 C 24 11 2Pdz2 0.275978 -0.013996 0.076360 2 C 26 13 2Pdx2-y2 0.124722 0.000000 0.015556 ----------------------------------------------------------------------- Wavefunction = 14 Energy (eV) = 19.749925 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) |psi|^2 1 C 1 1 2s -0.000630 -0.000489 0.000001 1 C 2 2 2s 0.000568 0.000395 0.000000 1 C 3 3 2py 0.000237 -1.005029 1.010083 1 C 5 5 2px 1.005227 0.000071 1.010482 1 C 6 6 2py -0.000077 -0.090612 0.008211 1 C 8 8 2px 0.090396 0.000105 0.008171 1 C 9 9 2Pdxy -0.000000 0.104325 0.010884 1 C 11 11 2Pdz2 -0.000015 0.000011 0.000000 1 C 13 13 2Pdx2-y2 0.104305 0.000032 0.010880 2 C 14 1 2s 0.000629 -0.000489 0.000001 2 C 15 2 2s -0.000568 0.000395 0.000000 2 C 16 3 2py -0.000071 1.005028 1.010080 2 C 18 5 2px 1.005229 0.000237 1.010485 2 C 19 6 2py -0.000105 0.090613 0.008211 2 C 21 8 2px 0.090395 -0.000077 0.008171 2 C 22 9 2Pdxy -0.000032 0.104325 0.010884 2 C 24 11 2Pdz2 0.000015 0.000011 0.000000 2 C 26 13 2Pdx2-y2 -0.104305 0.000000 0.010880 ----------------------------------------------------------------------- Wavefunction = 15 Energy (eV) = 29.918774 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) |psi|^2 1 C 1 1 2s 0.000252 0.000079 0.000000 1 C 2 2 2s -0.000163 -0.000074 0.000000 1 C 3 3 2py 0.000119 2.872983 8.254033 1 C 5 5 2px -2.873206 -0.000001 8.255315 1 C 6 6 2py -0.000103 -2.394795 5.735045 1 C 8 8 2px 2.395032 0.000004 5.736176 1 C 9 9 2Pdxy -0.000000 0.827308 0.684439 1 C 11 11 2Pdz2 -0.000028 -0.000002 0.000000 1 C 13 13 2Pdx2-y2 0.827323 -0.000034 0.684463 2 C 14 1 2s 0.000251 -0.000079 0.000000 2 C 15 2 2s -0.000162 0.000074 0.000000 2 C 16 3 2py -0.000001 2.872982 8.254025 2 C 18 5 2px 2.873205 -0.000119 8.255305 2 C 19 6 2py 0.000004 -2.394794 5.735039 2 C 21 8 2px -2.395030 0.000103 5.736169 2 C 22 9 2Pdxy -0.000034 -0.827308 0.684439 2 C 24 11 2Pdz2 -0.000028 0.000002 0.000000 2 C 26 13 2Pdx2-y2 0.827323 0.000000 0.684463 ----------------------------------------------------------------------- Wavefunction = 16 Energy (eV) = 43.256507 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) |psi|^2 1 C 4 4 2pz 5.586171 0.468881 31.425152 1 C 7 7 2pz -3.778002 -0.317111 14.373857 1 C 10 10 2Pdyz 0.079491 -1.017659 1.041949 1 C 12 12 2Pdxz -1.017647 -0.079490 1.041925 2 C 17 4 2pz -5.591255 -0.436744 31.452876 2 C 20 7 2pz 3.781440 0.295376 14.386538 2 C 23 10 2Pdyz -0.085341 1.016734 1.041030 2 C 25 12 2Pdxz -1.016722 -0.085340 1.041006 ----------------------------------------------------------------------- Wavefunction = 17 Energy (eV) = 43.257595 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) |psi|^2 1 C 4 4 2pz 5.601383 0.271720 31.449329 1 C 7 7 2pz -3.788250 -0.183766 14.384611 1 C 10 10 2Pdyz -0.043535 1.019414 1.041100 1 C 12 12 2Pdxz 1.019396 0.043544 1.041064 2 C 17 4 2pz 5.600392 0.239196 31.421606 2 C 20 7 2pz -3.787580 -0.161770 14.371930 2 C 23 10 2Pdyz -0.049464 1.019594 1.042019 2 C 25 12 2Pdxz -1.019577 -0.049454 1.041983 ----------------------------------------------------------------------- Wavefunction = 18 Energy (eV) = 53.670380 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) |psi|^2 1 C 1 1 2s -12.491151 -0.001798156.028865 1 C 2 2 2s 8.237466 0.001249 67.855854 1 C 3 3 2py 0.604180 -1.448314 2.462647 1 C 5 5 2px -1.448201 -0.604176 2.462315 1 C 6 6 2py -0.232810 0.558383 0.365992 1 C 8 8 2px 0.558341 0.232837 0.365957 1 C 9 9 2Pdxy 0.203233 -0.486889 0.278364 1 C 11 11 2Pdz2 1.252765 0.000146 1.569419 1 C 13 13 2Pdx2-y2 0.486938 0.203297 0.278438 2 C 14 1 2s -11.537653 -4.815040156.302048 2 C 15 2 2s 7.608693 3.175288 67.974658 2 C 16 3 2py 0.000455 -1.567908 2.458335 2 C 18 5 2px 1.567806 0.000416 2.458016 2 C 19 6 2py -0.000291 0.604442 0.365350 2 C 21 8 2px -0.604417 -0.000250 0.365319 2 C 22 9 2Pdxy -0.000040 0.527141 0.277878 2 C 24 11 2Pdz2 1.157123 0.482943 1.572167 2 C 26 13 2Pdx2-y2 0.527211 0.000000 0.277952 ----------------------------------------------------------------------- Wavefunction = 19 Energy (eV) = 53.671034 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) |psi|^2 1 C 1 1 2s 12.500565 -0.001450156.264117 1 C 2 2 2s -8.243480 0.001020 67.954958 1 C 3 3 2py 0.603333 -1.445293 2.452883 1 C 5 5 2px -1.446580 -0.603552 2.456870 1 C 6 6 2py -0.232475 0.556500 0.363737 1 C 8 8 2px 0.557502 0.232662 0.364940 1 C 9 9 2Pdxy 0.202952 -0.486616 0.277985 1 C 11 11 2Pdz2 -1.253880 0.000111 1.572214 1 C 13 13 2Pdx2-y2 0.486687 0.202969 0.278061 2 C 14 1 2s -11.526794 -4.808740155.990972 2 C 15 2 2s 7.601304 3.171175 67.836172 2 C 16 3 2py 0.000537 1.567541 2.457184 2 C 18 5 2px -1.568813 0.000246 2.461174 2 C 19 6 2py -0.000360 -0.603635 0.364376 2 C 21 8 2px 0.604632 -0.000147 0.365580 2 C 22 9 2Pdxy -0.000011 -0.527704 0.278471 2 C 24 11 2Pdz2 1.156218 0.482313 1.569466 2 C 26 13 2Pdx2-y2 -0.527776 0.000000 0.278548 ----------------------------------------------------------------------- Wavefunction = 20 Energy (eV) = 63.386129 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) |psi|^2 1 C 1 1 2s -5.936213 0.000044 35.238620 1 C 2 2 2s 5.654504 -0.000021 31.973411 1 C 3 3 2py 0.261603 2.566461 6.655157 1 C 5 5 2px 2.562233 -0.261338 6.633335 1 C 6 6 2py -0.198800 -1.950366 3.843448 1 C 8 8 2px -1.947113 0.198591 3.830687 1 C 9 9 2Pdxy -0.130211 -1.276843 1.647284 1 C 11 11 2Pdz2 0.763110 0.000014 0.582336 1 C 13 13 2Pdx2-y2 1.276977 -0.130234 1.647631 2 C 14 1 2s 5.905290 -0.602215 35.235110 2 C 15 2 2s -5.625047 0.573657 31.970232 2 C 16 3 2py -0.000140 -2.579887 6.655818 2 C 18 5 2px 2.575654 0.000025 6.633996 2 C 19 6 2py 0.000110 1.960569 3.843830 2 C 21 8 2px -1.957312 -0.000012 3.831068 2 C 22 9 2Pdxy -0.000010 -1.283529 1.647447 2 C 24 11 2Pdz2 -0.759133 0.077436 0.582279 2 C 26 13 2Pdx2-y2 -1.283664 0.000000 1.647794 ----------------------------------------------------------------------- Wavefunction = 21 Energy (eV) = 63.388290 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) |psi|^2 1 C 1 1 2s 5.933754 0.000199 35.209437 1 C 2 2 2s -5.652896 -0.000168 31.955234 1 C 3 3 2py 0.261479 2.563941 6.642166 1 C 5 5 2px 2.564196 -0.261510 6.643489 1 C 6 6 2py -0.198725 -1.948495 3.836123 1 C 8 8 2px -1.948671 0.198735 3.836813 1 C 9 9 2Pdxy -0.130255 -1.277064 1.647860 1 C 11 11 2Pdz2 -0.762975 -0.000005 0.582131 1 C 13 13 2Pdx2-y2 1.277032 -0.130175 1.647755 2 C 14 1 2s 5.903435 -0.601968 35.212911 2 C 15 2 2s -5.624015 0.573455 31.958391 2 C 16 3 2py -0.000122 2.577115 6.641520 2 C 18 5 2px -2.577369 -0.000127 6.642831 2 C 19 6 2py 0.000104 -1.958507 3.835750 2 C 21 8 2px 1.958682 0.000096 3.836434 2 C 22 9 2Pdxy -0.000077 1.283626 1.647697 2 C 24 11 2Pdz2 -0.759079 0.077382 0.582188 2 C 26 13 2Pdx2-y2 1.283586 0.000000 1.647592 ----------------------------------------------------------------------- Wavefunction = 22 Energy (eV) = 78.733017 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) |psi|^2 1 C 4 4 2pz -0.000092 -0.000041 0.000000 1 C 7 7 2pz 0.000055 0.000026 0.000000 1 C 10 10 2Pdyz -0.511119 1.800165 3.501836 1 C 12 12 2Pdxz -1.800211 -0.511138 3.502021 2 C 17 4 2pz 0.000099 0.000013 0.000000 2 C 20 7 2pz -0.000061 -0.000007 0.000000 2 C 23 10 2Pdyz 0.511124 -1.800163 3.501836 2 C 25 12 2Pdxz -1.800212 -0.511133 3.502021 ----------------------------------------------------------------------- Wavefunction = 23 Energy (eV) = 110.038400 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) |psi|^2 1 C 1 1 2s -0.000768 -0.002235 0.000006 1 C 2 2 2s 0.000438 0.001375 0.000002 1 C 3 3 2py 0.001379 -3.735310 13.952544 1 C 5 5 2px 3.735523 -0.001506 13.954133 1 C 6 6 2py -0.001068 3.386460 11.468114 1 C 8 8 2px -3.386664 0.001183 11.469494 1 C 9 9 2Pdxy -0.000000 2.582931 6.671530 1 C 11 11 2Pdz2 0.000025 -0.000086 0.000000 1 C 13 13 2Pdx2-y2 2.582883 -0.000088 6.671286 2 C 14 1 2s 0.000779 -0.002235 0.000006 2 C 15 2 2s -0.000444 0.001375 0.000002 2 C 16 3 2py 0.001506 3.735317 13.952596 2 C 18 5 2px 3.735516 0.001379 13.954081 2 C 19 6 2py -0.001183 -3.386466 11.468151 2 C 21 8 2px -3.386658 -0.001068 11.469457 2 C 22 9 2Pdxy 0.000088 2.582931 6.671532 2 C 24 11 2Pdz2 -0.000025 -0.000086 0.000000 2 C 26 13 2Pdx2-y2 -2.582883 0.000000 6.671284 ----------------------------------------------------------------------- Wavefunction = 24 Energy (eV) = 127.164488 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) |psi|^2 1 C 1 1 2s -0.021813 0.012675 0.000636 1 C 2 2 2s 0.013887 -0.007940 0.000256 1 C 3 3 2py -0.035030-47.929816********** 1 C 5 5 2px 47.962206 -0.018324********** 1 C 6 6 2py 0.027530 37.705936********** 1 C 8 8 2px -37.731291 0.014443********** 1 C 9 9 2Pdxy -0.000001 -0.685805 0.470329 1 C 11 11 2Pdz2 -0.000780 0.000472 0.000001 1 C 13 13 2Pdx2-y2 -0.683928 0.000761 0.467758 2 C 14 1 2s 0.021986 0.012654 0.000644 2 C 15 2 2s -0.013995 -0.007926 0.000259 2 C 16 3 2py 0.018309 47.929930********** 2 C 18 5 2px 47.962092 -0.035046********** 2 C 19 6 2py -0.014431-37.706025********** 2 C 21 8 2px -37.731202 0.027543********** 2 C 22 9 2Pdxy -0.000762 -0.685800 0.470322 2 C 24 11 2Pdz2 0.000786 0.000471 0.000001 2 C 26 13 2Pdx2-y2 0.683933 0.000000 0.467765 ----------------------------------------------------------------------- Wavefunction = 25 Energy (eV) = 128.062854 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) |psi|^2 1 C 1 1 2s -38.449046 0.012884********** 1 C 2 2 2s 24.104145 -0.008085581.009895 1 C 3 3 2py -5.151881-24.790159641.093868 1 C 5 5 2px -24.794633 5.115249640.939600 1 C 6 6 2py 4.034795 19.414716393.210755 1 C 8 8 2px 19.418174 -4.006021393.113672 1 C 9 9 2Pdxy 0.235407 1.139008 1.352755 1 C 11 11 2Pdz2 -1.412037 0.000480 1.993848 1 C 13 13 2Pdx2-y2 -1.138884 0.236225 1.352860 2 C 14 1 2s -37.618272 7.789537********** 2 C 15 2 2s 23.583326 -4.883342580.020276 2 C 16 3 2py 0.009774-25.341245642.178787 2 C 18 5 2px 25.338533 -0.027039642.041968 2 C 19 6 2py -0.007690 19.846312393.876152 2 C 21 8 2px -19.844127 0.021214393.789830 2 C 22 9 2Pdxy -0.000826 -1.164073 1.355067 2 C 24 11 2Pdz2 -1.381528 0.286063 1.990452 2 C 26 13 2Pdx2-y2 -1.164115 0.000000 1.355163 ----------------------------------------------------------------------- Wavefunction = 26 Energy (eV) = 128.066455 ----------------------------------------------------------------------- Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi) |psi|^2 1 C 1 1 2s 38.418231 0.000411********** 1 C 2 2 2s -24.084789 -0.000266580.077062 1 C 3 3 2py -5.131846-24.841874643.454547 1 C 5 5 2px -24.788604 5.126442640.755296 1 C 6 6 2py 4.019072 19.455264394.660251 1 C 8 8 2px 19.413365 -4.014817392.997504 1 C 9 9 2Pdxy 0.235584 1.139525 1.354016 1 C 11 11 2Pdz2 1.410815 0.000022 1.990398 1 C 13 13 2Pdx2-y2 -1.140193 0.235651 1.355571 2 C 14 1 2s -37.655092 7.782837********** 2 C 15 2 2s 23.606367 -4.879150581.066684 2 C 16 3 2py 0.002373 25.344813642.359565 2 C 18 5 2px -25.291559 -0.003197639.662988 2 C 19 6 2py -0.001864-19.849147393.988647 2 C 21 8 2px 19.807260 0.002512392.327549 2 C 22 9 2Pdxy -0.000071 1.162630 1.351709 2 C 24 11 2Pdz2 -1.382789 0.285812 1.993794 2 C 26 13 2Pdx2-y2 1.163298 0.000000 1.353262 -----------------------------------------------------------------------