#==========================================# # Harrison's Tight-Binding # #==========================================# # Control parameters CrystalName : Diamond CIFFile : Diamond.cif UseConventionalCell : 0 KPOINTSFile : FCC-Harrison-PrimitiveCell.Reciprocal.KPOINTS BandFile : TBBand.csv DBFile : TB.db Rmax : 3.0 nRange : 1 UseZincBlendAnalyticalForm: 0 Diagonalization : D:\Programs\Perl\Quantum\Band\TightBinding\DiagonalizeCH.exe DiagonalizationEPS : 1e-16 PrintLevel : 0 SortEigenValues : 1 # Crystal structure Crystal structure read from [Diamond.cif] Convert to Primitive Cell. SpaceGroup: F d -3 m S Conversion matrix for real space vector: (a'i) = (Tij)(aj) | 0.5000 0.5000 0.0000| | 0.0000 0.5000 0.5000| | 0.5000 0.0000 0.5000| ***ConvL:3.56699, 3.56699, 3.56699, 90., 90., 90. CrystalName: cell: 2.522242 2.522242 2.522242 60.000000 60.000000 60.000000 Vectors: ( 1.783494 1.783494 0.000000) ( 0.000000 1.783494 1.783494) ( 1.783494 0.000000 1.783494) nAtomType: 1 #1: C : C [6.00000] () (12.011) nTotalExpandedAtomSite: 2 C1 (C)[#1]: (0, 0, 0) [1.] C2 (C)[#1]: (0.25, 0.25, 0.25) [1.] # Electronic parameters 0: C kF=2.76 rc=0.37 n l m [orbname]: E0 [eV] 2 0 0 [2s]: -17.52 2 1 -1 [2py]: -8.97 2 1 0 [2pz]: -8.97 2 1 1 [2px]: -8.97 # Hij information nOrbitals: 8 0: iSite=0 C 2s 1: iSite=0 C 2py 2: iSite=0 C 2pz 3: iSite=0 C 2px 4: iSite=1 C 2s 5: iSite=1 C 2py 6: iSite=1 C 2pz 7: iSite=1 C 2px # k points nK(target)=41 nK(adjusted)=42 k[0]: ( 0.5000, 0.5000, 0.5000, )-( 0.4375, 0.4375, 0.4375, ) k[1]: ( 0.4375, 0.4375, 0.4375, )-( 0.3750, 0.3750, 0.3750, ) k[2]: ( 0.3750, 0.3750, 0.3750, )-( 0.3125, 0.3125, 0.3125, ) k[3]: ( 0.3125, 0.3125, 0.3125, )-( 0.2500, 0.2500, 0.2500, ) k[4]: ( 0.2500, 0.2500, 0.2500, )-( 0.1875, 0.1875, 0.1875, ) k[5]: ( 0.1875, 0.1875, 0.1875, )-( 0.1250, 0.1250, 0.1250, ) k[6]: ( 0.1250, 0.1250, 0.1250, )-( 0.0625, 0.0625, 0.0625, ) k[7]: ( 0.0625, 0.0625, 0.0625, )-( 0.0000, 0.0000, 0.0000, ) k[8]: ( 0.0000, 0.0000, 0.0000, )-( 0.0000, 0.0625, 0.0625, ) k[9]: ( 0.0000, 0.0625, 0.0625, )-( 0.0000, 0.1250, 0.1250, ) k[10]: ( 0.0000, 0.1250, 0.1250, )-( 0.0000, 0.1875, 0.1875, ) k[11]: ( 0.0000, 0.1875, 0.1875, )-( 0.0000, 0.2500, 0.2500, ) k[12]: ( 0.0000, 0.2500, 0.2500, )-( 0.0000, 0.3125, 0.3125, ) k[13]: ( 0.0000, 0.3125, 0.3125, )-( 0.0000, 0.3750, 0.3750, ) k[14]: ( 0.0000, 0.3750, 0.3750, )-( 0.0000, 0.4375, 0.4375, ) k[15]: ( 0.0000, 0.4375, 0.4375, )-( 0.0000, 0.5000, 0.5000, ) k[16]: ( 0.0000, 0.5000, 0.5000, )-( 0.0667, 0.5000, 0.5000, ) k[17]: ( 0.0667, 0.5000, 0.5000, )-( 0.1333, 0.5000, 0.5000, ) k[18]: ( 0.1333, 0.5000, 0.5000, )-( 0.2000, 0.5000, 0.5000, ) k[19]: ( 0.2000, 0.5000, 0.5000, )-( 0.2667, 0.5000, 0.5000, ) k[20]: ( 0.2667, 0.5000, 0.5000, )-( 0.3333, 0.5000, 0.5000, ) k[21]: ( 0.3333, 0.5000, 0.5000, )-( 0.4000, 0.5000, 0.5000, ) k[22]: ( 0.4000, 0.5000, 0.5000, )-( 0.4667, 0.5000, 0.5000, ) k[23]: ( 0.4667, 0.5000, 0.5000, )-( 0.5333, 0.5000, 0.5000, ) k[24]: ( 0.5333, 0.5000, 0.5000, )-( 0.6000, 0.5000, 0.5000, ) k[25]: ( 0.6000, 0.5000, 0.5000, )-( 0.6667, 0.5000, 0.5000, ) k[26]: ( 0.6667, 0.5000, 0.5000, )-( 0.7333, 0.5000, 0.5000, ) k[27]: ( 0.7333, 0.5000, 0.5000, )-( 0.8000, 0.5000, 0.5000, ) k[28]: ( 0.8000, 0.5000, 0.5000, )-( 0.8667, 0.5000, 0.5000, ) k[29]: ( 0.8667, 0.5000, 0.5000, )-( 0.9333, 0.5000, 0.5000, ) k[30]: ( 0.9333, 0.5000, 0.5000, )-( 1.0000, 0.5000, 0.5000, ) k[31]: ( 1.0000, 0.5000, 0.5000, )-( 0.9000, 0.4500, 0.4500, ) k[32]: ( 0.9000, 0.4500, 0.4500, )-( 0.8000, 0.4000, 0.4000, ) k[33]: ( 0.8000, 0.4000, 0.4000, )-( 0.7000, 0.3500, 0.3500, ) k[34]: ( 0.7000, 0.3500, 0.3500, )-( 0.6000, 0.3000, 0.3000, ) k[35]: ( 0.6000, 0.3000, 0.3000, )-( 0.5000, 0.2500, 0.2500, ) k[36]: ( 0.5000, 0.2500, 0.2500, )-( 0.4000, 0.2000, 0.2000, ) k[37]: ( 0.4000, 0.2000, 0.2000, )-( 0.3000, 0.1500, 0.1500, ) k[38]: ( 0.3000, 0.1500, 0.1500, )-( 0.2000, 0.1000, 0.1000, ) k[39]: ( 0.2000, 0.1000, 0.1000, )-( 0.1000, 0.0500, 0.0500, ) k[40]: ( 0.1000, 0.0500, 0.0500, )-( 0.0000, 0.0000, 0.0000, ) #============================================ # Start diagonalization #============================================ #================================================ # k = (0.5, 0.5, 0.5): - #================================================ HijR(0.5,0.5,0.5)= [ -17.52 -6.234 0 -3.117 -1.15 -5.482 -5.482 -5.482] [ -6.234 -8.97 -4.851 -4.851 5.482 0.4435 -8.366 -8.366] [ 0 -4.851 -8.97 -4.851 5.482 -8.366 0.4435 -8.366] [ -3.117 -4.851 -4.851 -8.97 5.482 -8.366 -8.366 0.4435] [ -1.15 5.482 5.482 5.482 -17.52 -6.234 0 -3.117] [ -5.482 0.4435 -8.366 -8.366 -6.234 -8.97 -4.851 -4.851] [ -5.482 -8.366 0.4435 -8.366 0 -4.851 -8.97 -4.851] [ -5.482 -8.366 -8.366 0.4435 -3.117 -4.851 -4.851 -8.97] HijI(0.5,0.5,0.5)= [ 0 0 0 0 1.15 5.482 5.482 5.482] [ 0 0 0 0 -5.482 -0.4435 8.366 8.366] [ 0 0 0 0 -5.482 8.366 -0.4435 8.366] [ 0 0 0 0 -5.482 8.366 8.366 -0.4435] [ -1.15 5.482 5.482 5.482 0 0 0 0] [ -5.482 0.4435 -8.366 -8.366 0 0 0 0] [ -5.482 -8.366 0.4435 -8.366 0 0 0 0] [ -5.482 -8.366 -8.366 0.4435 0 0 0 0] E (eV): Cij 0:C2s 0:C2py 0:C2pz 0:C2px 1:C2s 1:C2py 1:C2pz 1:C2px -48.3758: ( 0.2764, -0.2764) ( 0.2838, -0.2838) ( 0.2370, -0.2370) ( 0.2604, -0.2604) ( -0.1482, 0.0000) ( 0.3523, 0.0000) ( 0.3918, 0.0000) ( 0.3721, 0.0000) -26.3030: ( 0.2635, -0.2635) ( -0.1400, 0.1400) ( -0.1164, 0.1164) ( -0.1282, 0.1282) ( 0.8083, 0.0000) ( 0.2845, 0.0000) ( 0.0386, 0.0000) ( 0.1616, 0.0000) -18.0617: ( -0.2614, 0.2614) ( -0.2492, 0.2492) ( 0.4116, -0.4116) ( 0.0812, -0.0812) ( 0.0577, 0.0000) ( 0.4968, 0.0000) ( -0.3640, 0.0000) ( 0.0664, 0.0000) -16.5776: ( 0.0000, 0.0000) ( 0.2041, -0.2041) ( 0.2041, -0.2041) ( -0.4082, 0.4082) ( 0.0000, 0.0000) ( -0.2887, 0.0000) ( -0.2887, 0.0000) ( 0.5774, 0.0000) -8.1084: ( 0.7351, 0.0000) ( -0.2870, 0.0000) ( 0.0607, 0.0000) ( -0.1131, 0.0000) ( -0.2745, -0.2745) ( 0.0434, 0.0434) ( -0.2954, -0.2954) ( -0.1260, -0.1260) 7.9780: ( 0.0229, -0.0229) ( -0.4556, 0.4556) ( 0.1841, -0.1841) ( -0.1358, 0.1358) ( -0.1350, 0.0000) ( -0.2589, 0.0000) ( 0.6034, 0.0000) ( 0.1723, 0.0000) 8.3397: ( 0.0000, 0.0000) ( -0.2041, 0.2041) ( -0.2041, 0.2041) ( 0.4082, -0.4082) ( 0.0000, 0.0000) ( -0.2887, 0.0000) ( -0.2887, 0.0000) ( 0.5774, 0.0000) 12.2488: ( -0.1228, 0.1228) ( -0.0751, 0.0751) ( -0.3765, 0.3765) ( -0.2258, 0.2258) ( -0.3903, 0.0000) ( 0.5574, 0.0000) ( 0.0843, 0.0000) ( 0.3208, 0.0000) Molecular orbitals: E( 0)=-48.3758: +0.39[2sC0]+0.40[2pyC0]+0.34[2pzC0]+0.37[2pxC0]-0.15[2sC1]+0.35[2pyC1]+0.39[2pzC1]+0.37[2pxC1] E( 1)=-26.3030: +0.37[2sC0]-0.20[2pyC0]-0.16[2pzC0]-0.18[2pxC0]+0.81[2sC1]+0.28[2pyC1]+0.04[2pzC1]+0.16[2pxC1] E( 2)=-18.0617: -0.37[2sC0]-0.35[2pyC0]+0.58[2pzC0]+0.11[2pxC0]+0.06[2sC1]+0.50[2pyC1]-0.36[2pzC1]+0.07[2pxC1] E( 3)=-16.5776: +0.29[2pyC0]+0.29[2pzC0]-0.58[2pxC0]-0.29[2pyC1]-0.29[2pzC1]+0.58[2pxC1] E( 4)= -8.1084: +0.74[2sC0]-0.29[2pyC0]+0.06[2pzC0]-0.11[2pxC0]-0.39[2sC1]+0.06[2pyC1]-0.42[2pzC1]-0.18[2pxC1] E( 5)= 7.9780: +0.03[2sC0]-0.64[2pyC0]+0.26[2pzC0]-0.19[2pxC0]-0.13[2sC1]-0.26[2pyC1]+0.60[2pzC1]+0.17[2pxC1] E( 6)= 8.3397: -0.29[2pyC0]-0.29[2pzC0]+0.58[2pxC0]-0.29[2pyC1]-0.29[2pzC1]+0.58[2pxC1] E( 7)= 12.2488: -0.17[2sC0]-0.11[2pyC0]-0.53[2pzC0]-0.32[2pxC0]-0.39[2sC1]+0.56[2pyC1]+0.08[2pzC1]+0.32[2pxC1] #================================================ # k = (0.4375, 0.4375, 0.4375): - #================================================ HijR(0.4375,0.4375,0.4375)= [ -18.29 -5.996 0.2373 -2.88 -4.14 -3.651 -3.651 -3.651] [ -5.996 -8.675 -4.666 -4.666 3.651 1.597 -8.452 -8.452] [ 0.2373 -4.666 -8.675 -4.666 3.651 -8.452 1.597 -8.452] [ -2.88 -4.666 -4.666 -8.675 3.651 -8.452 -8.452 1.597] [ -4.14 3.651 3.651 3.651 -18.29 -5.996 0.2373 -2.88] [ -3.651 1.597 -8.452 -8.452 -5.996 -8.675 -4.666 -4.666] [ -3.651 -8.452 1.597 -8.452 0.2373 -4.666 -8.675 -4.666] [ -3.651 -8.452 -8.452 1.597 -2.88 -4.666 -4.666 -8.675] HijI(0.4375,0.4375,0.4375)= [ 0 1.193 1.193 1.193 -0.6276 7.308 7.308 7.308] [ -1.193 0 0.9282 0.9282 -7.308 0.2421 7.642 7.642] [ -1.193 -0.9282 0 0.9282 -7.308 7.642 0.2421 7.642] [ -1.193 -0.9282 -0.9282 0 -7.308 7.642 7.642 0.2421] [ 0.6276 7.308 7.308 7.308 0 1.193 1.193 1.193] [ -7.308 -0.2421 -7.642 -7.642 -1.193 0 0.9282 0.9282] [ -7.308 -7.642 -0.2421 -7.642 -1.193 -0.9282 0 0.9282] [ -7.308 -7.642 -7.642 -0.2421 -1.193 -0.9282 -0.9282 0] E (eV): Cij 0:C2s 0:C2py 0:C2pz 0:C2px 1:C2s 1:C2py 1:C2pz 1:C2px -48.8219: ( 0.3816, -0.1814) ( 0.3827, 0.0000) ( 0.3196, 0.0289) ( 0.3502, 0.0306) ( 0.0388, -0.2621) ( 0.2691, 0.2026) ( 0.2731, 0.2543) ( 0.2590, 0.2416) -25.8769: ( 0.1269, -0.3587) ( -0.2045, 0.0904) ( -0.1344, 0.1073) ( -0.2036, 0.0644) ( 0.7708, 0.0000) ( 0.2641, -0.1152) ( 0.0285, -0.1343) ( 0.1648, -0.0829) -18.1199: ( -0.1527, 0.2705) ( -0.2908, 0.2017) ( 0.2576, -0.4890) ( 0.2341, 0.0162) ( 0.0814, 0.0219) ( 0.5054, 0.0000) ( -0.2969, 0.2083) ( -0.0008, -0.1538) -16.3210: ( 0.1000, 0.1321) ( 0.2863, -0.0528) ( 0.1459, -0.3207) ( -0.4606, 0.2576) ( 0.0075, 0.0218) ( -0.2262, -0.1752) ( -0.2692, 0.0793) ( 0.5692, 0.0000) -8.0841: ( 0.7141, 0.0000) ( -0.2931, -0.0697) ( 0.0480, -0.0212) ( -0.1225, -0.1057) ( -0.2254, -0.3291) ( 0.0315, 0.0257) ( -0.3198, -0.2753) ( -0.1368, -0.1131) 7.8211: ( -0.0481, -0.0297) ( 0.5477, 0.0000) ( -0.1916, 0.1960) ( 0.0879, -0.3823) ( 0.0867, 0.0748) ( 0.1576, 0.1997) ( -0.5337, -0.0273) ( 0.0151, -0.3227) 8.7858: ( -0.0320, 0.0179) ( -0.4399, 0.0005) ( -0.0514, 0.2467) ( 0.1988, -0.4283) ( 0.0122, -0.0976) ( -0.3107, -0.0119) ( -0.1147, 0.3895) ( 0.4975, 0.0000) 11.9977: ( 0.1735, -0.0904) ( 0.0920, 0.0290) ( 0.5445, 0.0000) ( 0.2968, -0.0784) ( 0.2293, 0.3058) ( -0.4047, -0.3732) ( -0.0418, -0.0372) ( -0.2220, -0.2452) Molecular orbitals: E( 0)=-48.8219: +0.42[2sC0]+0.38[2pyC0]+0.32[2pzC0]+0.35[2pxC0]+0.26[2sC1]+0.34[2pyC1]+0.37[2pzC1]+0.35[2pxC1] E( 1)=-25.8769: +0.38[2sC0]-0.22[2pyC0]-0.17[2pzC0]-0.21[2pxC0]+0.77[2sC1]+0.29[2pyC1]+0.14[2pzC1]+0.18[2pxC1] E( 2)=-18.1199: -0.31[2sC0]-0.35[2pyC0]+0.55[2pzC0]+0.23[2pxC0]+0.08[2sC1]+0.51[2pyC1]-0.36[2pzC1]-0.15[2pxC1] E( 3)=-16.3210: +0.17[2sC0]+0.29[2pyC0]+0.35[2pzC0]-0.53[2pxC0]+0.02[2sC1]-0.29[2pyC1]-0.28[2pzC1]+0.57[2pxC1] E( 4)= -8.0841: +0.71[2sC0]-0.30[2pyC0]+0.05[2pzC0]-0.16[2pxC0]-0.40[2sC1]+0.04[2pyC1]-0.42[2pzC1]-0.18[2pxC1] E( 5)= 7.8211: -0.06[2sC0]+0.55[2pyC0]-0.27[2pzC0]+0.39[2pxC0]+0.11[2sC1]+0.25[2pyC1]-0.53[2pzC1]+0.32[2pxC1] E( 6)= 8.7858: -0.04[2sC0]-0.44[2pyC0]-0.25[2pzC0]+0.47[2pxC0]+0.10[2sC1]-0.31[2pyC1]-0.41[2pzC1]+0.50[2pxC1] E( 7)= 11.9977: +0.20[2sC0]+0.10[2pyC0]+0.54[2pzC0]+0.31[2pxC0]+0.38[2sC1]-0.55[2pyC1]-0.06[2pzC1]-0.33[2pxC1] #================================================ # k = (0.375, 0.375, 0.375): - #================================================ HijR(0.375,0.375,0.375)= [ -20.47 -5.321 0.9129 -2.204 -8.308 -2.081 -2.081 -2.081] [ -5.321 -7.833 -4.141 -4.141 2.081 3.205 -7.837 -7.837] [ 0.9129 -4.141 -7.833 -4.141 2.081 -7.837 3.205 -7.837] [ -2.204 -4.141 -4.141 -7.833 2.081 -7.837 -7.837 3.205] [ -8.308 2.081 2.081 2.081 -20.47 -5.321 0.9129 -2.204] [ -2.081 3.205 -7.837 -7.837 -5.321 -7.833 -4.141 -4.141] [ -2.081 -7.837 3.205 -7.837 0.9129 -4.141 -7.833 -4.141] [ -2.081 -7.837 -7.837 3.205 -2.204 -4.141 -4.141 -7.833] HijI(0.375,0.375,0.375)= [ 0 2.204 2.204 2.204 -1.363 8.797 8.797 8.797] [ -2.204 0 1.715 1.715 -8.797 0.5258 6.449 6.449] [ -2.204 -1.715 0 1.715 -8.797 6.449 0.5258 6.449] [ -2.204 -1.715 -1.715 0 -8.797 6.449 6.449 0.5258] [ 1.363 8.797 8.797 8.797 0 2.204 2.204 2.204] [ -8.797 -0.5258 -6.449 -6.449 -2.204 0 1.715 1.715] [ -8.797 -6.449 -0.5258 -6.449 -2.204 -1.715 0 1.715] [ -8.797 -6.449 -6.449 -0.5258 -2.204 -1.715 -1.715 0] E (eV): Cij 0:C2s 0:C2py 0:C2pz 0:C2px 1:C2s 1:C2py 1:C2pz 1:C2px -50.4274: ( 0.4463, 0.2152) ( 0.1108, 0.3126) ( 0.0444, 0.2786) ( 0.0528, 0.3010) ( 0.4324, 0.0000) ( -0.0490, 0.2904) ( -0.1170, 0.3008) ( -0.1088, 0.2861) -24.6346: ( -0.0607, -0.4036) ( -0.2531, 0.0849) ( -0.1276, 0.1394) ( -0.2793, 0.0413) ( 0.6695, 0.0000) ( 0.2017, -0.2050) ( -0.0108, -0.2535) ( 0.1738, -0.1456) -18.1186: ( -0.0756, 0.1730) ( -0.3577, 0.1416) ( 0.1685, -0.4721) ( 0.3104, 0.0284) ( 0.1257, 0.0360) ( 0.5336, 0.0000) ( -0.2083, 0.2769) ( -0.0943, -0.1927) -15.6350: ( 0.1353, 0.1808) ( 0.2682, 0.0419) ( 0.1748, -0.4065) ( -0.4292, 0.1345) ( 0.0079, 0.0497) ( -0.1127, -0.2449) ( -0.2378, 0.1398) ( 0.5709, 0.0000) -7.7700: ( 0.6538, 0.0000) ( -0.3115, -0.1259) ( 0.0001, -0.0373) ( -0.1471, -0.1928) ( -0.1805, -0.3837) ( -0.0150, -0.0117) ( -0.3375, -0.2658) ( -0.1386, -0.1245) 7.8156: ( 0.0602, 0.0782) ( -0.4976, -0.0742) ( 0.2243, -0.1326) ( -0.1712, 0.4361) ( -0.0902, -0.0997) ( -0.1095, -0.1981) ( 0.5348, 0.0000) ( -0.0683, 0.2995) 9.4442: ( -0.1176, 0.0368) ( -0.4657, 0.0563) ( -0.0750, 0.1292) ( 0.0907, -0.4036) ( 0.0510, -0.1764) ( -0.3582, 0.2010) ( 0.0395, 0.3963) ( 0.4586, 0.0000) 11.3920: ( 0.1637, -0.1490) ( 0.0273, 0.1012) ( 0.5883, 0.0000) ( 0.1890, -0.2055) ( 0.1704, 0.2906) ( -0.4234, -0.2713) ( 0.0705, 0.0351) ( -0.2082, -0.3164) Molecular orbitals: E( 0)=-50.4274: +0.50[2sC0]+0.33[2pyC0]+0.28[2pzC0]+0.31[2pxC0]+0.43[2sC1]-0.29[2pyC1]-0.32[2pzC1]-0.31[2pxC1] E( 1)=-24.6346: -0.41[2sC0]-0.27[2pyC0]-0.19[2pzC0]-0.28[2pxC0]+0.67[2sC1]+0.29[2pyC1]-0.25[2pzC1]+0.23[2pxC1] E( 2)=-18.1186: -0.19[2sC0]-0.38[2pyC0]+0.50[2pzC0]+0.31[2pxC0]+0.13[2sC1]+0.53[2pyC1]-0.35[2pzC1]-0.21[2pxC1] E( 3)=-15.6350: +0.23[2sC0]+0.27[2pyC0]+0.44[2pzC0]-0.45[2pxC0]+0.05[2sC1]-0.27[2pyC1]-0.28[2pzC1]+0.57[2pxC1] E( 4)= -7.7700: +0.65[2sC0]-0.34[2pyC0]+0.04[2pzC0]-0.24[2pxC0]-0.42[2sC1]-0.02[2pyC1]-0.43[2pzC1]-0.19[2pxC1] E( 5)= 7.8156: +0.10[2sC0]-0.50[2pyC0]+0.26[2pzC0]-0.47[2pxC0]-0.13[2sC1]-0.23[2pyC1]+0.53[2pzC1]-0.31[2pxC1] E( 6)= 9.4442: -0.12[2sC0]-0.47[2pyC0]-0.15[2pzC0]+0.41[2pxC0]+0.18[2sC1]-0.41[2pyC1]+0.40[2pzC1]+0.46[2pxC1] E( 7)= 11.3920: +0.22[2sC0]+0.10[2pyC0]+0.59[2pzC0]+0.28[2pxC0]+0.34[2sC1]-0.50[2pyC1]+0.08[2pzC1]-0.38[2pxC1] #================================================ # k = (0.3125, 0.3125, 0.3125): - #================================================ HijR(0.3125,0.3125,0.3125)= [ -23.73 -4.31 1.924 -1.193 -13.39 -0.934 -0.934 -0.934] [ -4.31 -6.574 -3.354 -3.354 0.934 5.163 -6.593 -6.593] [ 1.924 -3.354 -6.574 -3.354 0.934 -6.593 5.163 -6.593] [ -1.193 -3.354 -3.354 -6.574 0.934 -6.593 -6.593 5.163] [ -13.39 0.934 0.934 0.934 -23.73 -4.31 1.924 -1.193] [ -0.934 5.163 -6.593 -6.593 -4.31 -6.574 -3.354 -3.354] [ -0.934 -6.593 5.163 -6.593 1.924 -3.354 -6.574 -3.354] [ -0.934 -6.593 -6.593 5.163 -1.193 -3.354 -3.354 -6.574] HijI(0.3125,0.3125,0.3125)= [ 0 2.88 2.88 2.88 -1.363 9.623 9.623 9.623] [ -2.88 0 2.241 2.241 -9.623 0.5256 5.017 5.017] [ -2.88 -2.241 0 2.241 -9.623 5.017 0.5256 5.017] [ -2.88 -2.241 -2.241 0 -9.623 5.017 5.017 0.5256] [ 1.363 9.623 9.623 9.623 0 2.88 2.88 2.88] [ -9.623 -0.5256 -5.017 -5.017 -2.88 0 2.241 2.241] [ -9.623 -5.017 -0.5256 -5.017 -2.88 -2.241 0 2.241] [ -9.623 -5.017 -5.017 -0.5256 -2.88 -2.241 -2.241 0] E (eV): Cij 0:C2s 0:C2py 0:C2pz 0:C2px 1:C2s 1:C2py 1:C2pz 1:C2px -53.5136: ( 0.5595, 0.1146) ( 0.0930, 0.2472) ( 0.0192, 0.2297) ( 0.0311, 0.2426) ( 0.5556, 0.0000) ( -0.0055, 0.2380) ( -0.0802, 0.2448) ( -0.0688, 0.2341) -22.9796: ( -0.2695, -0.3559) ( -0.2333, 0.1330) ( -0.0520, 0.2266) ( -0.3352, 0.1032) ( 0.5435, 0.0000) ( 0.0967, -0.2369) ( -0.0966, -0.3338) ( 0.1884, -0.1855) -17.8215: ( -0.0613, 0.0375) ( -0.4567, 0.0842) ( 0.1360, -0.4124) ( 0.2990, 0.0084) ( 0.1620, 0.0635) ( 0.5756, 0.0000) ( -0.1625, 0.2538) ( -0.1428, -0.1684) -14.6358: ( 0.1663, 0.1277) ( 0.1935, 0.0634) ( 0.2225, -0.4517) ( -0.4085, 0.0729) ( -0.0362, 0.0710) ( -0.0181, -0.2296) ( -0.2256, 0.2029) ( 0.5809, 0.0000) -6.5173: ( -0.4338, 0.3482) ( 0.3651, -0.0956) ( 0.1057, -0.0254) ( 0.2876, 0.0768) ( 0.3723, 0.2418) ( 0.1055, -0.0087) ( 0.4281, 0.0000) ( 0.2284, 0.0623) 7.8071: ( 0.1265, -0.1699) ( 0.1902, 0.3846) ( -0.0698, -0.1770) ( 0.5506, 0.0000) ( -0.0488, 0.2352) ( -0.1466, 0.0127) ( -0.3146, -0.4653) ( 0.1811, -0.0633) 9.4260: ( 0.1582, 0.1682) ( 0.3721, 0.2169) ( -0.0269, 0.3098) ( -0.1829, 0.0845) ( -0.2690, 0.0590) ( 0.5951, 0.0000) ( 0.0342, -0.1378) ( -0.0619, -0.4122) 11.3268: ( 0.1079, -0.0780) ( -0.0638, 0.2913) ( 0.5532, 0.0000) ( -0.0572, -0.3462) ( 0.0748, 0.1522) ( -0.3203, 0.0633) ( 0.3229, 0.0832) ( -0.1355, -0.4465) Molecular orbitals: E( 0)=-53.5136: +0.57[2sC0]+0.26[2pyC0]+0.23[2pzC0]+0.24[2pxC0]+0.56[2sC1]-0.24[2pyC1]-0.26[2pzC1]-0.24[2pxC1] E( 1)=-22.9796: -0.45[2sC0]-0.27[2pyC0]-0.23[2pzC0]-0.35[2pxC0]+0.54[2sC1]+0.26[2pyC1]-0.35[2pzC1]+0.26[2pxC1] E( 2)=-17.8215: -0.07[2sC0]-0.46[2pyC0]+0.43[2pzC0]+0.30[2pxC0]+0.17[2sC1]+0.58[2pyC1]-0.30[2pzC1]-0.22[2pxC1] E( 3)=-14.6358: +0.21[2sC0]+0.20[2pyC0]+0.50[2pzC0]-0.41[2pxC0]-0.08[2sC1]-0.23[2pyC1]-0.30[2pzC1]+0.58[2pxC1] E( 4)= -6.5173: -0.56[2sC0]+0.38[2pyC0]+0.11[2pzC0]+0.30[2pxC0]+0.44[2sC1]+0.11[2pyC1]+0.43[2pzC1]+0.24[2pxC1] E( 5)= 7.8071: +0.21[2sC0]+0.43[2pyC0]-0.19[2pzC0]+0.55[2pxC0]-0.24[2sC1]-0.15[2pyC1]-0.56[2pzC1]+0.19[2pxC1] E( 6)= 9.4260: +0.23[2sC0]+0.43[2pyC0]-0.31[2pzC0]-0.20[2pxC0]-0.28[2sC1]+0.60[2pyC1]+0.14[2pzC1]-0.42[2pxC1] E( 7)= 11.3268: +0.13[2sC0]-0.30[2pyC0]+0.55[2pzC0]-0.35[2pxC0]+0.17[2sC1]-0.33[2pyC1]+0.33[2pzC1]-0.47[2pxC1] #================================================ # k = (0.25, 0.25, 0.25): - #================================================ HijR(0.25,0.25,0.25)= [ -27.58 -3.117 3.117 0 -18.89 -0.2485 -0.2485 -0.2485] [ -3.117 -5.089 -2.426 -2.426 0.2485 7.284 -4.92 -4.92] [ 3.117 -2.426 -5.089 -2.426 0.2485 -4.92 7.284 -4.92] [ 0 -2.426 -2.426 -5.089 0.2485 -4.92 -4.92 7.284] [ -18.89 0.2485 0.2485 0.2485 -27.58 -3.117 3.117 0] [ -0.2485 7.284 -4.92 -4.92 -3.117 -5.089 -2.426 -2.426] [ -0.2485 -4.92 7.284 -4.92 3.117 -2.426 -5.089 -2.426] [ -0.2485 -4.92 -4.92 7.284 0 -2.426 -2.426 -5.089] HijI(0.25,0.25,0.25)= [ 0 3.117 3.117 3.117 -0.9776 9.53 9.53 9.53] [ -3.117 0 2.426 2.426 -9.53 0.3771 3.581 3.581] [ -3.117 -2.426 0 2.426 -9.53 3.581 0.3771 3.581] [ -3.117 -2.426 -2.426 0 -9.53 3.581 3.581 0.3771] [ 0.9776 9.53 9.53 9.53 0 3.117 3.117 3.117] [ -9.53 -0.3771 -3.581 -3.581 -3.117 0 2.426 2.426] [ -9.53 -3.581 -0.3771 -3.581 -3.117 -2.426 0 2.426] [ -9.53 -3.581 -3.581 -0.3771 -3.117 -2.426 -2.426 0] E (eV): Cij 0:C2s 0:C2py 0:C2pz 0:C2px 1:C2s 1:C2py 1:C2pz 1:C2px -57.8205: ( 0.6267, 0.0528) ( 0.0618, 0.1869) ( -0.0094, 0.1783) ( 0.0069, 0.1837) ( 0.6289, 0.0000) ( 0.0073, 0.1807) ( -0.0645, 0.1842) ( -0.0482, 0.1771) -21.5519: ( -0.3947, -0.2171) ( -0.1254, 0.1676) ( 0.0988, 0.3026) ( -0.3163, 0.2369) ( 0.4422, 0.0000) ( -0.0180, -0.1940) ( -0.2161, -0.3494) ( 0.1896, -0.2399) -17.1251: ( -0.0868, -0.0791) ( -0.5528, 0.0479) ( 0.1329, -0.3152) ( 0.2295, -0.0202) ( 0.1708, 0.1073) ( 0.6156, 0.0000) ( -0.1484, 0.1866) ( -0.1408, -0.1091) -13.6942: ( 0.1948, 0.0499) ( 0.1023, 0.0428) ( 0.2511, -0.4417) ( -0.4360, 0.0513) ( -0.1124, 0.0570) ( 0.0244, -0.1580) ( -0.2388, 0.2556) ( 0.5766, 0.0000) -3.7455: ( -0.3346, 0.2783) ( 0.3755, -0.1706) ( 0.1777, -0.1190) ( 0.3016, 0.0364) ( 0.3825, 0.2241) ( 0.1732, -0.0260) ( 0.4124, 0.0000) ( 0.3000, 0.1231) 6.8288: ( 0.2601, -0.2548) ( 0.1975, 0.1685) ( 0.1841, -0.1596) ( 0.5253, 0.0000) ( -0.0746, 0.3512) ( -0.1615, -0.2881) ( -0.2851, -0.3698) ( 0.0058, -0.0933) 9.4088: ( 0.0772, 0.1140) ( 0.4786, 0.0570) ( -0.1723, 0.3508) ( -0.0363, -0.2030) ( -0.1327, 0.0504) ( 0.5519, 0.0000) ( -0.2352, 0.0866) ( 0.0192, -0.4068) 12.0017: ( 0.0791, -0.0082) ( -0.0483, 0.3536) ( 0.4835, 0.0000) ( -0.1217, -0.3723) ( 0.0304, 0.0770) ( -0.1746, 0.2234) ( 0.4018, 0.0405) ( -0.0977, -0.4682) Molecular orbitals: E( 0)=-57.8205: +0.63[2sC0]+0.20[2pyC0]-0.18[2pzC0]+0.18[2pxC0]+0.63[2sC1]+0.18[2pyC1]-0.20[2pzC1]-0.18[2pxC1] E( 1)=-21.5519: -0.45[2sC0]-0.21[2pyC0]+0.32[2pzC0]-0.40[2pxC0]+0.44[2sC1]-0.19[2pyC1]-0.41[2pzC1]+0.31[2pxC1] E( 2)=-17.1251: -0.12[2sC0]-0.55[2pyC0]+0.34[2pzC0]+0.23[2pxC0]+0.20[2sC1]+0.62[2pyC1]-0.24[2pzC1]-0.18[2pxC1] E( 3)=-13.6942: +0.20[2sC0]+0.11[2pyC0]+0.51[2pzC0]-0.44[2pxC0]-0.13[2sC1]+0.16[2pyC1]-0.35[2pzC1]+0.58[2pxC1] E( 4)= -3.7455: -0.44[2sC0]+0.41[2pyC0]+0.21[2pzC0]+0.30[2pxC0]+0.44[2sC1]+0.18[2pyC1]+0.41[2pzC1]+0.32[2pxC1] E( 5)= 6.8288: +0.36[2sC0]+0.26[2pyC0]+0.24[2pzC0]+0.53[2pxC0]-0.36[2sC1]-0.33[2pyC1]-0.47[2pzC1]+0.09[2pxC1] E( 6)= 9.4088: +0.14[2sC0]+0.48[2pyC0]-0.39[2pzC0]-0.21[2pxC0]-0.14[2sC1]+0.55[2pyC1]-0.25[2pzC1]+0.41[2pxC1] E( 7)= 12.0017: +0.08[2sC0]-0.36[2pyC0]+0.48[2pzC0]-0.39[2pxC0]+0.08[2sC1]-0.28[2pyC1]+0.40[2pzC1]-0.48[2pxC1] #================================================ # k = (0.1875, 0.1875, 0.1875): - #================================================ HijR(0.1875,0.1875,0.1875)= [ -31.43 -1.924 4.31 1.193 -24.18 0.04576 0.04576 0.04576] [ -1.924 -3.604 -1.497 -1.497 -0.04576 9.325 -3.112 -3.112] [ 4.31 -1.497 -3.604 -1.497 -0.04576 -3.112 9.325 -3.112] [ 1.193 -1.497 -1.497 -3.604 -0.04576 -3.112 -3.112 9.325] [ -24.18 -0.04576 -0.04576 -0.04576 -31.43 -1.924 4.31 1.193] [ 0.04576 9.325 -3.112 -3.112 -1.924 -3.604 -1.497 -1.497] [ 0.04576 -3.112 9.325 -3.112 4.31 -1.497 -3.604 -1.497] [ 0.04576 -3.112 -3.112 9.325 1.193 -1.497 -1.497 -3.604] HijI(0.1875,0.1875,0.1875)= [ 0 2.88 2.88 2.88 -0.5157 8.395 8.395 8.395] [ -2.88 0 2.241 2.241 -8.395 0.1989 2.32 2.32] [ -2.88 -2.241 0 2.241 -8.395 2.32 0.1989 2.32] [ -2.88 -2.241 -2.241 0 -8.395 2.32 2.32 0.1989] [ 0.5157 8.395 8.395 8.395 0 2.88 2.88 2.88] [ -8.395 -0.1989 -2.32 -2.32 -2.88 0 2.241 2.241] [ -8.395 -2.32 -0.1989 -2.32 -2.88 -2.241 0 2.241] [ -8.395 -2.32 -2.32 -0.1989 -2.88 -2.241 -2.241 0] E (eV): Cij 0:C2s 0:C2py 0:C2pz 0:C2px 1:C2s 1:C2py 1:C2pz 1:C2px -62.5646: ( 0.6665, 0.0200) ( 0.0344, 0.1334) ( -0.0306, 0.1289) ( -0.0100, 0.1301) ( 0.6692, 0.0000) ( 0.0075, 0.1287) ( -0.0578, 0.1301) ( -0.0370, 0.1256) -20.3950: ( 0.3581, -0.2119) ( -0.0848, -0.1119) ( -0.3964, -0.0442) ( -0.0907, -0.3944) ( -0.2788, 0.2623) ( 0.1397, 0.0269) ( 0.4512, 0.0000) ( 0.1163, 0.3169) -16.1471: ( -0.1025, -0.1360) ( -0.6153, 0.0300) ( 0.1386, -0.2051) ( 0.1533, -0.0560) ( 0.1488, 0.1374) ( 0.6444, 0.0000) ( -0.1431, 0.1134) ( -0.1137, -0.0315) -13.1745: ( 0.1967, 0.0277) ( 0.0352, -0.0065) ( 0.2713, -0.3920) ( -0.4825, 0.0396) ( -0.1570, 0.0143) ( 0.0342, -0.0607) ( -0.2597, 0.2736) ( 0.5706, 0.0000) -0.2863: ( -0.2945, 0.2587) ( 0.2211, -0.3685) ( 0.0523, -0.2494) ( 0.1944, -0.1201) ( 0.4841, 0.0000) ( 0.1406, -0.0406) ( 0.3787, -0.0630) ( 0.3706, 0.0638) 5.4961: ( 0.3526, -0.1543) ( 0.1480, -0.0037) ( 0.2829, -0.1806) ( 0.5064, 0.0000) ( -0.1240, 0.2852) ( -0.0568, -0.4173) ( -0.1239, -0.3819) ( 0.0909, -0.1313) 9.9842: ( 0.0318, 0.0773) ( 0.4976, 0.0046) ( -0.2385, 0.2947) ( 0.0469, -0.2853) ( -0.0607, 0.0425) ( 0.5124, 0.0000) ( -0.2988, 0.1517) ( 0.0727, -0.3640) 12.5995: ( -0.0303, 0.0641) ( -0.3505, -0.0590) ( -0.0655, 0.4573) ( 0.4054, -0.0401) ( -0.0547, 0.0174) ( -0.2603, -0.1178) ( -0.0712, 0.4179) ( 0.4741, 0.0000) Molecular orbitals: E( 0)=-62.5646: +0.67[2sC0]+0.14[2pyC0]-0.13[2pzC0]-0.13[2pxC0]+0.67[2sC1]+0.13[2pyC1]-0.14[2pzC1]-0.13[2pxC1] E( 1)=-20.3950: +0.42[2sC0]-0.14[2pyC0]-0.40[2pzC0]-0.40[2pxC0]-0.38[2sC1]+0.14[2pyC1]+0.45[2pzC1]+0.34[2pxC1] E( 2)=-16.1471: -0.17[2sC0]-0.62[2pyC0]+0.25[2pzC0]+0.16[2pxC0]+0.20[2sC1]+0.64[2pyC1]-0.18[2pzC1]-0.12[2pxC1] E( 3)=-13.1745: +0.20[2sC0]+0.04[2pyC0]+0.48[2pzC0]-0.48[2pxC0]-0.16[2sC1]+0.07[2pyC1]-0.38[2pzC1]+0.57[2pxC1] E( 4)= -0.2863: -0.39[2sC0]+0.43[2pyC0]+0.25[2pzC0]+0.23[2pxC0]+0.48[2sC1]+0.15[2pyC1]+0.38[2pzC1]+0.38[2pxC1] E( 5)= 5.4961: +0.38[2sC0]+0.15[2pyC0]+0.34[2pzC0]+0.51[2pxC0]-0.31[2sC1]-0.42[2pyC1]-0.40[2pzC1]+0.16[2pxC1] E( 6)= 9.9842: +0.08[2sC0]+0.50[2pyC0]-0.38[2pzC0]+0.29[2pxC0]-0.07[2sC1]+0.51[2pyC1]-0.34[2pzC1]+0.37[2pxC1] E( 7)= 12.5995: -0.07[2sC0]-0.36[2pyC0]-0.46[2pzC0]+0.41[2pxC0]-0.06[2sC1]-0.29[2pyC1]-0.42[2pzC1]+0.47[2pxC1] #================================================ # k = (0.125, 0.125, 0.125): - #================================================ HijR(0.125,0.125,0.125)= [ -34.7 -0.9129 5.321 2.204 -28.58 0.08787 0.08787 0.08787] [ -0.9129 -2.345 -0.7104 -0.7104 -0.08787 11.02 -1.503 -1.503] [ 5.321 -0.7104 -2.345 -0.7104 -0.08787 -1.503 11.02 -1.503] [ 2.204 -0.7104 -0.7104 -2.345 -0.08787 -1.503 -1.503 11.02] [ -28.58 -0.08787 -0.08787 -0.08787 -34.7 -0.9129 5.321 2.204] [ 0.08787 11.02 -1.503 -1.503 -0.9129 -2.345 -0.7104 -0.7104] [ 0.08787 -1.503 11.02 -1.503 5.321 -0.7104 -2.345 -0.7104] [ 0.08787 -1.503 -1.503 11.02 2.204 -0.7104 -0.7104 -2.345] HijI(0.125,0.125,0.125)= [ 0 2.204 2.204 2.204 -0.1766 6.262 6.262 6.262] [ -2.204 0 1.715 1.715 -6.262 0.06813 1.327 1.327] [ -2.204 -1.715 0 1.715 -6.262 1.327 0.06813 1.327] [ -2.204 -1.715 -1.715 0 -6.262 1.327 1.327 0.06813] [ 0.1766 6.262 6.262 6.262 0 2.204 2.204 2.204] [ -6.262 -0.06813 -1.327 -1.327 -2.204 0 1.715 1.715] [ -6.262 -1.327 -0.06813 -1.327 -2.204 -1.715 0 1.715] [ -6.262 -1.327 -1.327 -0.06813 -2.204 -1.715 -1.715 0] E (eV): Cij 0:C2s 0:C2py 0:C2pz 0:C2px 1:C2s 1:C2py 1:C2pz 1:C2px -66.8062: ( 0.6893, 0.0054) ( 0.0150, 0.0857) ( -0.0441, 0.0832) ( -0.0200, 0.0828) ( 0.6907, 0.0000) ( 0.0041, 0.0826) ( -0.0550, 0.0828) ( -0.0309, 0.0802) -19.2418: ( 0.3408, -0.1572) ( -0.0707, -0.0513) ( -0.4625, -0.0238) ( -0.1550, -0.3515) ( -0.3092, 0.1682) ( 0.0969, -0.0059) ( 0.4876, 0.0000) ( 0.1611, 0.3041) -15.1242: ( -0.0901, -0.1359) ( -0.6498, 0.0175) ( 0.1360, -0.0907) ( 0.0946, -0.1219) ( 0.1095, 0.1321) ( 0.6639, 0.0000) ( -0.1308, 0.0339) ( -0.0832, 0.0701) -13.0922: ( 0.1648, 0.0422) ( -0.0068, -0.0987) ( 0.2922, -0.3174) ( -0.5251, 0.0266) ( -0.1484, -0.0296) ( 0.0379, 0.0640) ( -0.2794, 0.2503) ( 0.5741, 0.0000) 0.5460: ( -0.5232, 0.0580) ( 0.1204, -0.2877) ( -0.1464, -0.2159) ( -0.0442, -0.1536) ( 0.5759, 0.0000) ( 0.0181, 0.1293) ( 0.3001, 0.1377) ( 0.2390, 0.1308) 6.7450: ( 0.2072, 0.0255) ( 0.1179, -0.2646) ( 0.2599, -0.2798) ( 0.4993, 0.0000) ( 0.0168, 0.1021) ( 0.0648, -0.4188) ( 0.1277, -0.3836) ( 0.3456, -0.0643) 10.6554: ( 0.0078, 0.0570) ( 0.5068, -0.0046) ( -0.2906, 0.2320) ( 0.1362, -0.2775) ( -0.0321, 0.0317) ( 0.5086, 0.0000) ( -0.3237, 0.1497) ( 0.1493, -0.3095) 12.8562: ( -0.0320, 0.0584) ( -0.3366, 0.0330) ( -0.0125, 0.4599) ( 0.4173, -0.0220) ( -0.0371, 0.0302) ( -0.2864, -0.0050) ( -0.0077, 0.4400) ( 0.4657, 0.0000) Molecular orbitals: E( 0)=-66.8062: +0.69[2sC0]+0.09[2pyC0]-0.09[2pzC0]-0.09[2pxC0]+0.69[2sC1]+0.08[2pyC1]-0.10[2pzC1]-0.09[2pxC1] E( 1)=-19.2418: +0.38[2sC0]-0.09[2pyC0]-0.46[2pzC0]-0.38[2pxC0]-0.35[2sC1]+0.10[2pyC1]+0.49[2pzC1]+0.34[2pxC1] E( 2)=-15.1242: -0.16[2sC0]-0.65[2pyC0]+0.16[2pzC0]+0.15[2pxC0]+0.17[2sC1]+0.66[2pyC1]-0.14[2pzC1]-0.11[2pxC1] E( 3)=-13.0922: +0.17[2sC0]-0.10[2pyC0]+0.43[2pzC0]-0.53[2pxC0]-0.15[2sC1]+0.07[2pyC1]-0.38[2pzC1]+0.57[2pxC1] E( 4)= 0.5460: -0.53[2sC0]+0.31[2pyC0]-0.26[2pzC0]-0.16[2pxC0]+0.58[2sC1]+0.13[2pyC1]+0.33[2pzC1]+0.27[2pxC1] E( 5)= 6.7450: +0.21[2sC0]+0.29[2pyC0]+0.38[2pzC0]+0.50[2pxC0]+0.10[2sC1]+0.42[2pyC1]+0.40[2pzC1]+0.35[2pxC1] E( 6)= 10.6554: +0.06[2sC0]+0.51[2pyC0]-0.37[2pzC0]+0.31[2pxC0]-0.05[2sC1]+0.51[2pyC1]-0.36[2pzC1]+0.34[2pxC1] E( 7)= 12.8562: -0.07[2sC0]-0.34[2pyC0]-0.46[2pzC0]+0.42[2pxC0]-0.05[2sC1]-0.29[2pyC1]-0.44[2pzC1]+0.47[2pxC1] #================================================ # k = (0.0625, 0.0625, 0.0625): - #================================================ HijR(0.0625,0.0625,0.0625)= [ -36.88 -0.2373 5.996 2.88 -31.5 0.03302 0.03302 0.03302] [ -0.2373 -1.504 -0.1846 -0.1846 -0.03302 12.15 -0.3947 -0.3947] [ 5.996 -0.1846 -1.504 -0.1846 -0.03302 -0.3947 12.15 -0.3947] [ 2.88 -0.1846 -0.1846 -1.504 -0.03302 -0.3947 -0.3947 12.15] [ -31.5 -0.03302 -0.03302 -0.03302 -36.88 -0.2373 5.996 2.88] [ 0.03302 12.15 -0.3947 -0.3947 -0.2373 -1.504 -0.1846 -0.1846] [ 0.03302 -0.3947 12.15 -0.3947 5.996 -0.1846 -1.504 -0.1846] [ 0.03302 -0.3947 -0.3947 12.15 2.88 -0.1846 -0.1846 -1.504] HijI(0.0625,0.0625,0.0625)= [ 0 1.193 1.193 1.193 -0.02397 3.346 3.346 3.346] [ -1.193 0 0.9282 0.9282 -3.346 0.009246 0.587 0.587] [ -1.193 -0.9282 0 0.9282 -3.346 0.587 0.009246 0.587] [ -1.193 -0.9282 -0.9282 0 -3.346 0.587 0.587 0.009246] [ 0.02397 3.346 3.346 3.346 0 1.193 1.193 1.193] [ -3.346 -0.009246 -0.587 -0.587 -1.193 0 0.9282 0.9282] [ -3.346 -0.587 -0.009246 -0.587 -1.193 -0.9282 0 0.9282] [ -3.346 -0.587 -0.587 -0.009246 -1.193 -0.9282 -0.9282 0] E (eV): Cij 0:C2s 0:C2py 0:C2pz 0:C2px 1:C2s 1:C2py 1:C2pz 1:C2px -69.7206: ( 0.7010, 0.0006) ( 0.0037, 0.0419) ( -0.0513, 0.0407) ( -0.0252, 0.0402) ( 0.7013, 0.0000) ( 0.0011, 0.0403) ( -0.0538, 0.0403) ( -0.0277, 0.0391) -18.1481: ( 0.3401, -0.0794) ( -0.0311, -0.0144) ( -0.5209, -0.0105) ( -0.2287, -0.2376) ( -0.3324, 0.0791) ( 0.0390, -0.0158) ( 0.5283, 0.0000) ( 0.2292, 0.2157) -14.2851: ( -0.0563, -0.0864) ( -0.6399, 0.0063) ( 0.1048, 0.0521) ( 0.0491, -0.2529) ( 0.0616, 0.0836) ( 0.6472, 0.0000) ( -0.0952, -0.0781) ( -0.0510, 0.2290) -13.3503: ( 0.0947, 0.0463) ( -0.0289, -0.2619) ( 0.3003, -0.1921) ( -0.5408, 0.0128) ( -0.0896, -0.0446) ( 0.0372, 0.2485) ( -0.2881, 0.1636) ( 0.5629, 0.0000) -0.6489: ( -0.5943, 0.0030) ( 0.0300, -0.1560) ( -0.2683, -0.1213) ( -0.1366, -0.0949) ( 0.6041, 0.0000) ( -0.0072, 0.1081) ( 0.2928, 0.1047) ( 0.1698, 0.0712) 9.5737: ( 0.0862, 0.0051) ( -0.0042, -0.3641) ( 0.1470, -0.3344) ( 0.4796, 0.0000) ( 0.0533, 0.0106) ( -0.0216, -0.4002) ( 0.1167, -0.3601) ( 0.4354, -0.0074) 11.1808: ( -0.0085, 0.0334) ( 0.5162, 0.0000) ( -0.3261, 0.1655) ( 0.2189, -0.2224) ( -0.0194, 0.0184) ( 0.5155, 0.0034) ( -0.3374, 0.1265) ( 0.2243, -0.2338) 12.6223: ( 0.0516, 0.0218) ( 0.0908, 0.2927) ( 0.4791, 0.0000) ( 0.0789, -0.4108) ( 0.0409, 0.0176) ( 0.0737, 0.2666) ( 0.4707, -0.0090) ( 0.0888, -0.4364) Molecular orbitals: E( 0)=-69.7206: +0.70[2sC0]+0.04[2pyC0]-0.07[2pzC0]-0.05[2pxC0]+0.70[2sC1]+0.04[2pyC1]-0.07[2pzC1]-0.05[2pxC1] E( 1)=-18.1481: +0.35[2sC0]-0.03[2pyC0]-0.52[2pzC0]-0.33[2pxC0]-0.34[2sC1]+0.04[2pyC1]+0.53[2pzC1]+0.31[2pxC1] E( 2)=-14.2851: -0.10[2sC0]-0.64[2pyC0]+0.12[2pzC0]+0.26[2pxC0]+0.10[2sC1]+0.65[2pyC1]-0.12[2pzC1]-0.23[2pxC1] E( 3)=-13.3503: +0.11[2sC0]-0.26[2pyC0]+0.36[2pzC0]-0.54[2pxC0]-0.10[2sC1]+0.25[2pyC1]-0.33[2pzC1]+0.56[2pxC1] E( 4)= -0.6489: -0.59[2sC0]+0.16[2pyC0]-0.29[2pzC0]-0.17[2pxC0]+0.60[2sC1]-0.11[2pyC1]+0.31[2pzC1]+0.18[2pxC1] E( 5)= 9.5737: +0.09[2sC0]-0.36[2pyC0]+0.37[2pzC0]+0.48[2pxC0]+0.05[2sC1]-0.40[2pyC1]+0.38[2pzC1]+0.44[2pxC1] E( 6)= 11.1808: -0.03[2sC0]+0.52[2pyC0]-0.37[2pzC0]+0.31[2pxC0]-0.03[2sC1]+0.52[2pyC1]-0.36[2pzC1]+0.32[2pxC1] E( 7)= 12.6223: +0.06[2sC0]+0.31[2pyC0]+0.48[2pzC0]+0.42[2pxC0]+0.04[2sC1]+0.28[2pyC1]+0.47[2pzC1]+0.45[2pxC1] #================================================ # k = (0, 0, 0): - #================================================ HijR(0,0,0)= [ -37.64 0 6.234 3.117 -32.52 0 0 0] [ 0 -1.208 0 0 0 12.54 0 0] [ 6.234 0 -1.208 0 0 0 12.54 0] [ 3.117 0 0 -1.208 0 0 0 12.54] [ -32.52 0 0 0 -37.64 0 6.234 3.117] [ 0 12.54 0 0 0 -1.208 0 0] [ 0 0 12.54 0 6.234 0 -1.208 0] [ 0 0 0 12.54 3.117 0 0 -1.208] HijI(0,0,0)= [ 0 0 0 0 0 0 0 0] [ 0 0 0 0 0 0 0 0] [ 0 0 0 0 0 0 0 0] [ 0 0 0 0 0 0 0 0] [ 0 0 0 0 0 0 0 0] [ 0 0 0 0 0 0 0 0] [ 0 0 0 0 0 0 0 0] [ 0 0 0 0 0 0 0 0] E (eV): Cij 0:C2s 0:C2py 0:C2pz 0:C2px 1:C2s 1:C2py 1:C2pz 1:C2px -70.7565: ( 0.7046, 0.0000) ( 0.0000, 0.0000) ( -0.0535, 0.0000) ( -0.0268, 0.0000) ( 0.7046, 0.0000) ( 0.0000, 0.0000) ( -0.0535, 0.0000) ( -0.0268, 0.0000) -17.6342: ( 0.3441, 0.0000) ( 0.0000, 0.0000) ( -0.5525, 0.0000) ( -0.2763, 0.0000) ( -0.3441, 0.0000) ( 0.0000, 0.0000) ( 0.5525, 0.0000) ( 0.2763, 0.0000) -13.7525: ( 0.0000, 0.0000) ( -0.2885, 0.0000) ( -0.2887, 0.0000) ( 0.5774, 0.0000) ( 0.0000, 0.0000) ( 0.2885, 0.0000) ( 0.2887, 0.0000) ( -0.5774, 0.0000) -13.7525: ( 0.0000, 0.0000) ( 0.6454, 0.0000) ( -0.1292, 0.0000) ( 0.2583, 0.0000) ( 0.0000, 0.0000) ( -0.6454, 0.0000) ( 0.1292, 0.0000) ( -0.2583, 0.0000) -1.2393: ( 0.6178, 0.0000) ( 0.0000, 0.0000) ( 0.3077, 0.0000) ( 0.1539, 0.0000) ( -0.6178, 0.0000) ( 0.0000, 0.0000) ( -0.3077, 0.0000) ( -0.1539, 0.0000) 11.3358: ( 0.0000, 0.0000) ( 0.6455, 0.0000) ( -0.1291, 0.0000) ( 0.2582, 0.0000) ( 0.0000, 0.0000) ( 0.6455, 0.0000) ( -0.1291, 0.0000) ( 0.2582, 0.0000) 11.3358: ( 0.0000, 0.0000) ( -0.2886, 0.0000) ( -0.2887, 0.0000) ( 0.5774, 0.0000) ( 0.0000, 0.0000) ( -0.2886, 0.0000) ( -0.2887, 0.0000) ( 0.5774, 0.0000) 11.9275: ( 0.0598, 0.0000) ( 0.0000, 0.0000) ( 0.6302, 0.0000) ( 0.3151, 0.0000) ( 0.0598, 0.0000) ( 0.0000, 0.0000) ( 0.6302, 0.0000) ( 0.3151, 0.0000) Molecular orbitals: E( 0)=-70.7565: +0.70[2sC0]-0.05[2pzC0]-0.03[2pxC0]+0.70[2sC1]-0.05[2pzC1]-0.03[2pxC1] E( 1)=-17.6342: +0.34[2sC0]-0.55[2pzC0]-0.28[2pxC0]-0.34[2sC1]+0.55[2pzC1]+0.28[2pxC1] E( 2)=-13.7525: -0.29[2pyC0]-0.29[2pzC0]+0.58[2pxC0]+0.29[2pyC1]+0.29[2pzC1]-0.58[2pxC1] E( 3)=-13.7525: +0.65[2pyC0]-0.13[2pzC0]+0.26[2pxC0]-0.65[2pyC1]+0.13[2pzC1]-0.26[2pxC1] E( 4)= -1.2393: +0.62[2sC0]+0.31[2pzC0]+0.15[2pxC0]-0.62[2sC1]-0.31[2pzC1]-0.15[2pxC1] E( 5)= 11.3358: +0.65[2pyC0]-0.13[2pzC0]+0.26[2pxC0]+0.65[2pyC1]-0.13[2pzC1]+0.26[2pxC1] E( 6)= 11.3358: -0.29[2pyC0]-0.29[2pzC0]+0.58[2pxC0]-0.29[2pyC1]-0.29[2pzC1]+0.58[2pxC1] E( 7)= 11.9275: +0.06[2sC0]+0.63[2pzC0]+0.32[2pxC0]+0.06[2sC1]+0.63[2pzC1]+0.32[2pxC1] #================================================ # k = (0, 0.0625, 0.0625): - #================================================ HijR(0,0.0625,0.0625)= [ -36.62 0 5.759 3.117 -31.17 0 0 0] [ 0 -1.356 0 0 0 12.53 0 0] [ 5.759 0 -2.095 0 0 0 11 0] [ 3.117 0 0 -1.356 0 0 0 12.53] [ -31.17 0 0 0 -36.62 0 5.759 3.117] [ 0 12.53 0 0 0 -1.356 0 0] [ 0 0 11 0 5.759 0 -2.095 0] [ 0 0 0 12.53 3.117 0 0 -1.356] HijI(0,0.0625,0.0625)= [ 0 0 2.386 0 0 0 6.624 0] [ 0 0 0 0 0 0 0 1.15] [ -2.386 0 0 0 -6.624 0 0 0] [ 0 0 0 0 0 1.15 0 0] [ 0 0 6.624 0 0 0 2.386 0] [ 0 0 0 -1.15 0 0 0 0] [ -6.624 0 0 0 -2.386 0 0 0] [ 0 -1.15 0 0 0 0 0 0] E (eV): Cij 0:C2s 0:C2py 0:C2pz 0:C2px 1:C2s 1:C2py 1:C2pz 1:C2px -69.3717: ( 0.7001, 0.0000) ( 0.0000, 0.0006) ( -0.0515, 0.0806) ( -0.0271, 0.0000) ( 0.7001, 0.0000) ( 0.0000, -0.0006) ( -0.0515, 0.0806) ( -0.0271, 0.0000) -18.0729: ( 0.2988, -0.2199) ( -0.0065, -0.0089) ( -0.5330, 0.0000) ( -0.2251, 0.1656) ( -0.2988, 0.2199) ( -0.0065, -0.0089) ( 0.5330, 0.0000) ( 0.2251, -0.1656) -13.9414: ( 0.0000, 0.0017) ( 0.7064, 0.0000) ( -0.0007, -0.0004) ( 0.0000, 0.0321) ( 0.0000, 0.0017) ( -0.7064, 0.0000) ( -0.0007, -0.0004) ( 0.0000, 0.0321) -13.7925: ( -0.0304, 0.0000) ( 0.0000, -0.0292) ( 0.2509, 0.1846) ( -0.6334, 0.0000) ( 0.0304, 0.0000) ( 0.0000, -0.0292) ( -0.2509, -0.1846) ( 0.6334, 0.0000) -0.6260: ( 0.6011, 0.0000) ( 0.0000, 0.0137) ( 0.2776, 0.2043) ( 0.1401, 0.0000) ( -0.6011, 0.0000) ( 0.0000, 0.0137) ( -0.2776, -0.2043) ( -0.1401, 0.0000) 10.2123: ( 0.0433, 0.0677) ( 0.0099, -0.0063) ( 0.6580, 0.0000) ( -0.1324, -0.2071) ( 0.0433, 0.0677) ( -0.0099, 0.0063) ( 0.6580, 0.0000) ( -0.1324, -0.2071) 11.2311: ( 0.0000, 0.0071) ( 0.7063, 0.0000) ( -0.0012, 0.0017) ( 0.0000, 0.0332) ( 0.0000, -0.0071) ( 0.7063, 0.0000) ( 0.0012, -0.0017) ( 0.0000, -0.0332) 11.5044: ( 0.0584, 0.0000) ( 0.0000, 0.0300) ( 0.1295, -0.2026) ( 0.6617, 0.0000) ( 0.0584, 0.0000) ( 0.0000, -0.0300) ( 0.1295, -0.2026) ( 0.6617, 0.0000) Molecular orbitals: E( 0)=-69.3717: +0.70[2sC0]-0.10[2pzC0]-0.03[2pxC0]+0.70[2sC1]-0.10[2pzC1]-0.03[2pxC1] E( 1)=-18.0729: +0.37[2sC0]-0.01[2pyC0]-0.53[2pzC0]-0.28[2pxC0]-0.37[2sC1]-0.01[2pyC1]+0.53[2pzC1]+0.28[2pxC1] E( 2)=-13.9414: +0.71[2pyC0]-0.03[2pxC0]-0.71[2pyC1]+0.03[2pxC1] E( 3)=-13.7925: -0.03[2sC0]-0.03[2pyC0]+0.31[2pzC0]-0.63[2pxC0]+0.03[2sC1]+0.03[2pyC1]-0.31[2pzC1]+0.63[2pxC1] E( 4)= -0.6260: +0.60[2sC0]+0.01[2pyC0]+0.34[2pzC0]+0.14[2pxC0]-0.60[2sC1]+0.01[2pyC1]-0.34[2pzC1]-0.14[2pxC1] E( 5)= 10.2123: +0.08[2sC0]+0.01[2pyC0]+0.66[2pzC0]-0.25[2pxC0]+0.08[2sC1]-0.01[2pyC1]+0.66[2pzC1]-0.25[2pxC1] E( 6)= 11.2311: +0.71[2pyC0]+0.03[2pxC0]+0.71[2pyC1]+0.03[2pxC1] E( 7)= 11.5044: +0.06[2sC0]-0.03[2pyC0]+0.24[2pzC0]+0.66[2pxC0]+0.06[2sC1]-0.03[2pyC1]+0.24[2pzC1]+0.66[2pxC1] #================================================ # k = (0, 0.125, 0.125): - #================================================ HijR(0,0.125,0.125)= [ -33.71 0 4.408 3.117 -27.41 0 0 0] [ 0 -1.777 0 0 0 12.42 0 0] [ 4.408 0 -4.618 0 0 0 6.868 0] [ 3.117 0 0 -1.777 0 0 0 12.42] [ -27.41 0 0 0 -33.71 0 4.408 3.117] [ 0 12.42 0 0 0 -1.777 0 0] [ 0 0 6.868 0 4.408 0 -4.618 0] [ 0 0 0 12.42 3.117 0 0 -1.777] HijI(0,0.125,0.125)= [ 0 0 4.408 0 0 0 12.03 0] [ 0 0 0 0 0 0 0 2.47] [ -4.408 0 0 0 -12.03 0 0 0] [ 0 0 0 0 0 2.47 0 0] [ 0 0 12.03 0 0 0 4.408 0] [ 0 0 0 -2.47 0 0 0 0] [ -12.03 0 0 0 -4.408 0 0 0] [ 0 -2.47 0 0 0 0 0 0] E (eV): Cij 0:C2s 0:C2py 0:C2pz 0:C2px 1:C2s 1:C2py 1:C2pz 1:C2px -65.5220: ( 0.6853, 0.0000) ( 0.0000, 0.0014) ( -0.0446, 0.1662) ( -0.0281, 0.0000) ( 0.6853, 0.0000) ( 0.0000, -0.0014) ( -0.0446, 0.1662) ( -0.0281, 0.0000) -18.9101: ( 0.2082, -0.3601) ( -0.0208, -0.0120) ( -0.4935, 0.0000) ( -0.1441, 0.2492) ( -0.2082, 0.3601) ( -0.0208, -0.0120) ( 0.4935, 0.0000) ( 0.1441, -0.2492) -14.4408: ( 0.0000, 0.0034) ( 0.7037, 0.0000) ( -0.0033, -0.0009) ( 0.0000, 0.0689) ( 0.0000, 0.0034) ( -0.7037, 0.0000) ( -0.0033, -0.0009) ( 0.0000, 0.0689) -14.0216: ( -0.0861, 0.0000) ( 0.0000, -0.0633) ( 0.1497, 0.2589) ( -0.6318, 0.0000) ( 0.0861, 0.0000) ( 0.0000, -0.0633) ( -0.1497, -0.2589) ( 0.6318, 0.0000) 0.6888: ( -0.5650, 0.0000) ( 0.0000, -0.0282) ( -0.2046, -0.3538) ( -0.1136, 0.0000) ( 0.5650, 0.0000) ( 0.0000, -0.0282) ( 0.2046, 0.3538) ( 0.1136, 0.0000) 6.4076: ( 0.0429, 0.1599) ( 0.0132, -0.0035) ( 0.6778, 0.0000) ( -0.0295, -0.1099) ( 0.0429, 0.1599) ( -0.0132, 0.0035) ( 0.6778, 0.0000) ( -0.0295, -0.1099) 10.8959: ( 0.0000, 0.0162) ( 0.7033, 0.0000) ( -0.0055, 0.0032) ( 0.0000, 0.0712) ( 0.0000, -0.0162) ( 0.7033, 0.0000) ( 0.0055, -0.0032) ( 0.0000, -0.0712) 11.1317: ( 0.0546, 0.0000) ( 0.0000, 0.0677) ( 0.0271, -0.1010) ( 0.6939, 0.0000) ( 0.0546, 0.0000) ( 0.0000, -0.0677) ( 0.0271, -0.1010) ( 0.6939, 0.0000) Molecular orbitals: E( 0)=-65.5220: +0.69[2sC0]-0.17[2pzC0]-0.03[2pxC0]+0.69[2sC1]-0.17[2pzC1]-0.03[2pxC1] E( 1)=-18.9101: +0.42[2sC0]-0.02[2pyC0]-0.49[2pzC0]-0.29[2pxC0]-0.42[2sC1]-0.02[2pyC1]+0.49[2pzC1]+0.29[2pxC1] E( 2)=-14.4408: +0.70[2pyC0]-0.07[2pxC0]-0.70[2pyC1]+0.07[2pxC1] E( 3)=-14.0216: -0.09[2sC0]-0.06[2pyC0]+0.30[2pzC0]-0.63[2pxC0]+0.09[2sC1]+0.06[2pyC1]-0.30[2pzC1]+0.63[2pxC1] E( 4)= 0.6888: -0.57[2sC0]-0.03[2pyC0]-0.41[2pzC0]-0.11[2pxC0]+0.57[2sC1]-0.03[2pyC1]+0.41[2pzC1]+0.11[2pxC1] E( 5)= 6.4076: +0.17[2sC0]+0.01[2pyC0]+0.68[2pzC0]-0.11[2pxC0]+0.17[2sC1]-0.01[2pyC1]+0.68[2pzC1]-0.11[2pxC1] E( 6)= 10.8959: +0.02[2sC0]+0.70[2pyC0]+0.07[2pxC0]+0.02[2sC1]+0.70[2pyC1]+0.07[2pxC1] E( 7)= 11.1317: +0.05[2sC0]-0.07[2pyC0]+0.10[2pzC0]+0.69[2pxC0]+0.05[2sC1]-0.07[2pyC1]+0.10[2pzC1]+0.69[2pxC1] #================================================ # k = (0, 0.1875, 0.1875): - #================================================ HijR(0,0.1875,0.1875)= [ -29.36 0 2.386 3.117 -22.03 0 0 0] [ 0 -2.406 0 0 0 12.01 0 0] [ 2.386 0 -8.395 0 0 0 1.474 0] [ 3.117 0 0 -2.406 0 0 0 12.01] [ -22.03 0 0 0 -29.36 0 2.386 3.117] [ 0 12.01 0 0 0 -2.406 0 0] [ 0 0 1.474 0 2.386 0 -8.395 0] [ 0 0 0 12.01 3.117 0 0 -2.406] HijI(0,0.1875,0.1875)= [ 0 0 5.759 0 0 0 15.38 0] [ 0 0 0 0 0 0 0 4.048] [ -5.759 0 0 0 -15.38 0 0 0] [ 0 0 0 0 0 4.048 0 0] [ 0 0 15.38 0 0 0 5.759 0] [ 0 0 0 -4.048 0 0 0 0] [ -15.38 0 0 0 -5.759 0 0 0] [ 0 -4.048 0 0 0 0 0 0] E (eV): Cij 0:C2s 0:C2py 0:C2pz 0:C2px 1:C2s 1:C2py 1:C2pz 1:C2px -60.0500: ( 0.6559, 0.0000) ( 0.0000, 0.0026) ( -0.0294, 0.2609) ( -0.0295, 0.0000) ( 0.6559, 0.0000) ( 0.0000, -0.0026) ( -0.0294, 0.2609) ( -0.0295, 0.0000) -19.5684: ( 0.1074, -0.4329) ( -0.0408, -0.0101) ( -0.4557, 0.0000) ( -0.0729, 0.2939) ( -0.1074, 0.4329) ( -0.0408, -0.0101) ( 0.4557, 0.0000) ( 0.0729, -0.2939) -15.0776: ( 0.0000, 0.0039) ( 0.6978, 0.0000) ( -0.0100, -0.0011) ( 0.0000, 0.1139) ( 0.0000, 0.0039) ( -0.6978, 0.0000) ( -0.0100, -0.0011) ( 0.0000, 0.1139) -14.4262: ( -0.1340, 0.0000) ( 0.0000, -0.1047) ( 0.0702, 0.2829) ( -0.6214, 0.0000) ( 0.1340, 0.0000) ( 0.0000, -0.1047) ( -0.0702, -0.2829) ( 0.6214, 0.0000) 1.4689: ( 0.0289, 0.2557) ( 0.0222, -0.0025) ( 0.6524, 0.0000) ( -0.0098, -0.0869) ( 0.0289, 0.2557) ( -0.0222, 0.0025) ( 0.6524, 0.0000) ( -0.0098, -0.0869) 1.6954: ( -0.1279, 0.5157) ( -0.0452, -0.0112) ( -0.4552, 0.0000) ( -0.0219, 0.0884) ( 0.1279, -0.5157) ( -0.0452, -0.0112) ( 0.4552, 0.0000) ( 0.0219, -0.0884) 10.2886: ( 0.0000, 0.0288) ( 0.6965, 0.0000) ( -0.0137, 0.0034) ( 0.0000, 0.1177) ( 0.0000, -0.0288) ( 0.6965, 0.0000) ( 0.0137, -0.0034) ( 0.0000, -0.1177) 10.5309: ( 0.0599, 0.0000) ( 0.0000, 0.1122) ( 0.0082, -0.0725) ( 0.6917, 0.0000) ( 0.0599, 0.0000) ( 0.0000, -0.1122) ( 0.0082, -0.0725) ( 0.6917, 0.0000) Molecular orbitals: E( 0)=-60.0500: +0.66[2sC0]-0.26[2pzC0]-0.03[2pxC0]+0.66[2sC1]-0.26[2pzC1]-0.03[2pxC1] E( 1)=-19.5684: +0.45[2sC0]-0.04[2pyC0]-0.46[2pzC0]-0.30[2pxC0]-0.45[2sC1]-0.04[2pyC1]+0.46[2pzC1]+0.30[2pxC1] E( 2)=-15.0776: +0.70[2pyC0]-0.01[2pzC0]-0.11[2pxC0]-0.70[2pyC1]-0.01[2pzC1]+0.11[2pxC1] E( 3)=-14.4262: -0.13[2sC0]-0.10[2pyC0]+0.29[2pzC0]-0.62[2pxC0]+0.13[2sC1]+0.10[2pyC1]-0.29[2pzC1]+0.62[2pxC1] E( 4)= 1.4689: +0.26[2sC0]+0.02[2pyC0]+0.65[2pzC0]-0.09[2pxC0]+0.26[2sC1]-0.02[2pyC1]+0.65[2pzC1]-0.09[2pxC1] E( 5)= 1.6954: -0.53[2sC0]-0.05[2pyC0]-0.46[2pzC0]-0.09[2pxC0]+0.53[2sC1]-0.05[2pyC1]+0.46[2pzC1]+0.09[2pxC1] E( 6)= 10.2886: +0.03[2sC0]+0.70[2pyC0]-0.01[2pzC0]+0.12[2pxC0]+0.03[2sC1]+0.70[2pyC1]+0.01[2pzC1]+0.12[2pxC1] E( 7)= 10.5309: +0.06[2sC0]-0.11[2pyC0]+0.07[2pzC0]+0.69[2pxC0]+0.06[2sC1]-0.11[2pyC1]+0.07[2pzC1]+0.69[2pxC1] #================================================ # k = (0, 0.25, 0.25): - #================================================ HijR(0,0.25,0.25)= [ -24.23 0 0 3.117 -16.1 0 0 0] [ 0 -3.149 0 0 0 11.05 0 0] [ 0 0 -12.85 0 0 0 -3.467 0] [ 3.117 0 0 -3.149 0 0 0 11.05] [ -16.1 0 0 0 -24.23 0 0 3.117] [ 0 11.05 0 0 0 -3.149 0 0] [ 0 0 -3.467 0 0 0 -12.85 0] [ 0 0 0 11.05 3.117 0 0 -3.149] HijI(0,0.25,0.25)= [ 0 0 6.234 0 0 0 16.43 0] [ 0 0 0 0 0 0 0 5.846] [ -6.234 0 0 0 -16.43 0 0 0] [ 0 0 0 0 0 5.846 0 0] [ 0 0 16.43 0 0 0 6.234 0] [ 0 0 0 -5.846 0 0 0 0] [ -16.43 0 0 0 -6.234 0 0 0] [ 0 -5.846 0 0 0 0 0 0] E (eV): Cij 0:C2s 0:C2py 0:C2pz 0:C2px 1:C2s 1:C2py 1:C2pz 1:C2px -54.0864: ( 0.6057, 0.0000) ( 0.0000, 0.0045) ( 0.0000, 0.3635) ( -0.0309, 0.0000) ( 0.6057, 0.0000) ( 0.0000, -0.0045) ( 0.0000, 0.3635) ( -0.0309, 0.0000) -20.0201: ( -0.4566, 0.0000) ( 0.0000, 0.0648) ( 0.0000, 0.4378) ( 0.3094, 0.0000) ( 0.4566, 0.0000) ( 0.0000, 0.0648) ( 0.0000, -0.4378) ( -0.3094, 0.0000) -15.6483: ( 0.0000, -0.0007) ( 0.6858, 0.0000) ( -0.0242, 0.0000) ( 0.0000, 0.1704) ( 0.0000, -0.0007) ( -0.6858, 0.0000) ( -0.0242, 0.0000) ( 0.0000, 0.1704) -14.8935: ( 0.1561, 0.0000) ( 0.0000, 0.1556) ( 0.0000, -0.2889) ( 0.6066, 0.0000) ( -0.1561, 0.0000) ( 0.0000, 0.1556) ( 0.0000, 0.2889) ( -0.6066, 0.0000) -2.8595: ( 0.0000, 0.3580) ( 0.0418, 0.0000) ( 0.6029, 0.0000) ( 0.0000, -0.0810) ( 0.0000, 0.3580) ( -0.0418, 0.0000) ( 0.6029, 0.0000) ( 0.0000, -0.0810) 1.7040: ( -0.5149, 0.0000) ( 0.0000, -0.0707) ( 0.0000, -0.4736) ( -0.0749, 0.0000) ( 0.5149, 0.0000) ( 0.0000, -0.0707) ( 0.0000, 0.4736) ( 0.0749, 0.0000) 9.3986: ( 0.0000, 0.0456) ( 0.6831, 0.0000) ( -0.0247, 0.0000) ( 0.0000, 0.1753) ( 0.0000, -0.0456) ( 0.6831, 0.0000) ( 0.0247, 0.0000) ( 0.0000, -0.1753) 9.6533: ( 0.0703, 0.0000) ( 0.0000, 0.1669) ( 0.0000, -0.0613) ( 0.6808, 0.0000) ( 0.0703, 0.0000) ( 0.0000, -0.1669) ( 0.0000, -0.0613) ( 0.6808, 0.0000) Molecular orbitals: E( 0)=-54.0864: +0.61[2sC0]-0.36[2pzC0]-0.03[2pxC0]+0.61[2sC1]+0.36[2pzC1]-0.03[2pxC1] E( 1)=-20.0201: -0.46[2sC0]-0.06[2pyC0]-0.44[2pzC0]+0.31[2pxC0]+0.46[2sC1]+0.06[2pyC1]+0.44[2pzC1]-0.31[2pxC1] E( 2)=-15.6483: +0.69[2pyC0]-0.02[2pzC0]-0.17[2pxC0]-0.69[2pyC1]-0.02[2pzC1]+0.17[2pxC1] E( 3)=-14.8935: +0.16[2sC0]+0.16[2pyC0]+0.29[2pzC0]+0.61[2pxC0]-0.16[2sC1]-0.16[2pyC1]-0.29[2pzC1]-0.61[2pxC1] E( 4)= -2.8595: +0.36[2sC0]+0.04[2pyC0]+0.60[2pzC0]+0.08[2pxC0]-0.36[2sC1]-0.04[2pyC1]+0.60[2pzC1]+0.08[2pxC1] E( 5)= 1.7040: -0.51[2sC0]-0.07[2pyC0]+0.47[2pzC0]-0.07[2pxC0]+0.51[2sC1]-0.07[2pyC1]+0.47[2pzC1]+0.07[2pxC1] E( 6)= 9.3986: +0.05[2sC0]+0.68[2pyC0]-0.02[2pzC0]+0.18[2pxC0]+0.05[2sC1]+0.68[2pyC1]+0.02[2pzC1]+0.18[2pxC1] E( 7)= 9.6533: +0.07[2sC0]-0.17[2pyC0]-0.06[2pzC0]+0.68[2pxC0]+0.07[2sC1]-0.17[2pyC1]-0.06[2pzC1]+0.68[2pxC1] #================================================ # k = (0, 0.3125, 0.3125): - #================================================ HijR(0,0.3125,0.3125)= [ -19.09 0 -2.386 3.117 -10.57 0 0 0] [ 0 -3.891 0 0 0 9.334 0 0] [ -2.386 0 -17.31 0 0 0 -6.434 0] [ 3.117 0 0 -3.891 0 0 0 9.334] [ -10.57 0 0 0 -19.09 0 -2.386 3.117] [ 0 9.334 0 0 0 -3.891 0 0] [ 0 0 -6.434 0 -2.386 0 -17.31 0] [ 0 0 0 9.334 3.117 0 0 -3.891] HijI(0,0.3125,0.3125)= [ 0 0 5.759 0 0 0 15.63 0] [ 0 0 0 0 0 0 0 7.691] [ -5.759 0 0 0 -15.63 0 0 0] [ 0 0 0 0 0 7.691 0 0] [ 0 0 15.63 0 0 0 5.759 0] [ 0 0 0 -7.691 0 0 0 0] [ -15.63 0 0 0 -5.759 0 0 0] [ 0 -7.691 0 0 0 0 0 0] E (eV): Cij 0:C2s 0:C2py 0:C2pz 0:C2px 1:C2s 1:C2py 1:C2pz 1:C2px -48.5356: ( 0.5334, 0.0000) ( 0.0000, 0.0069) ( 0.0513, 0.4602) ( -0.0318, 0.0000) ( 0.5334, 0.0000) ( 0.0000, -0.0069) ( 0.0513, 0.4602) ( -0.0318, 0.0000) -20.7739: ( 0.1066, 0.4410) ( 0.0762, -0.0184) ( 0.4654, 0.0000) ( -0.0628, -0.2597) ( -0.1066, -0.4410) ( 0.0762, -0.0184) ( -0.4654, 0.0000) ( 0.0628, 0.2597) -16.0100: ( 0.0000, -0.0162) ( 0.6634, 0.0000) ( -0.0448, 0.0050) ( 0.0000, 0.2402) ( 0.0000, -0.0162) ( -0.6634, 0.0000) ( -0.0448, 0.0050) ( 0.0000, 0.2402) -15.4384: ( 0.1201, 0.0000) ( 0.0000, 0.2224) ( 0.0627, -0.2597) ( 0.6039, 0.0000) ( -0.1201, 0.0000) ( 0.0000, 0.2224) ( -0.0627, 0.2597) ( -0.6039, 0.0000) -5.2085: ( -0.0505, 0.4530) ( 0.0751, 0.0084) ( 0.5294, 0.0000) ( 0.0087, -0.0783) ( -0.0505, 0.4530) ( -0.0751, -0.0084) ( 0.5294, 0.0000) ( 0.0087, -0.0783) 0.7336: ( -0.1232, -0.5100) ( 0.0979, -0.0237) ( 0.4591, 0.0000) ( -0.0145, -0.0599) ( 0.1232, 0.5100) ( 0.0979, -0.0237) ( -0.4591, 0.0000) ( 0.0145, 0.0599) 8.3033: ( 0.0000, 0.0667) ( 0.6590, 0.0000) ( -0.0344, -0.0083) ( 0.0000, 0.2451) ( 0.0000, -0.0667) ( 0.6590, 0.0000) ( 0.0344, 0.0083) ( 0.0000, -0.2451) 8.5642: ( 0.0861, 0.0000) ( 0.0000, 0.2328) ( -0.0064, -0.0570) ( 0.6596, 0.0000) ( 0.0861, 0.0000) ( 0.0000, -0.2328) ( -0.0064, -0.0570) ( 0.6596, 0.0000) Molecular orbitals: E( 0)=-48.5356: +0.53[2sC0]+0.46[2pzC0]-0.03[2pxC0]+0.53[2sC1]+0.46[2pzC1]-0.03[2pxC1] E( 1)=-20.7739: +0.45[2sC0]+0.08[2pyC0]+0.47[2pzC0]-0.27[2pxC0]-0.45[2sC1]+0.08[2pyC1]-0.47[2pzC1]+0.27[2pxC1] E( 2)=-16.0100: -0.02[2sC0]+0.66[2pyC0]-0.05[2pzC0]-0.24[2pxC0]+0.02[2sC1]-0.66[2pyC1]-0.05[2pzC1]+0.24[2pxC1] E( 3)=-15.4384: +0.12[2sC0]+0.22[2pyC0]+0.27[2pzC0]+0.60[2pxC0]-0.12[2sC1]-0.22[2pyC1]-0.27[2pzC1]-0.60[2pxC1] E( 4)= -5.2085: -0.46[2sC0]+0.08[2pyC0]+0.53[2pzC0]+0.08[2pxC0]-0.46[2sC1]-0.08[2pyC1]+0.53[2pzC1]+0.08[2pxC1] E( 5)= 0.7336: -0.52[2sC0]+0.10[2pyC0]+0.46[2pzC0]-0.06[2pxC0]+0.52[2sC1]+0.10[2pyC1]-0.46[2pzC1]+0.06[2pxC1] E( 6)= 8.3033: +0.07[2sC0]+0.66[2pyC0]-0.04[2pzC0]+0.25[2pxC0]+0.07[2sC1]+0.66[2pyC1]+0.04[2pzC1]+0.25[2pxC1] E( 7)= 8.5642: +0.09[2sC0]-0.23[2pyC0]-0.06[2pzC0]+0.66[2pxC0]+0.09[2sC1]-0.23[2pyC1]-0.06[2pzC1]+0.66[2pxC1] #================================================ # k = (0, 0.375, 0.375): - #================================================ HijR(0,0.375,0.375)= [ -14.74 0 -4.408 3.117 -6.072 0 0 0] [ 0 -4.521 0 0 0 6.812 0 0] [ -4.408 0 -21.08 0 0 0 -6.598 0] [ 3.117 0 0 -4.521 0 0 0 6.812] [ -6.072 0 0 0 -14.74 0 -4.408 3.117] [ 0 6.812 0 0 0 -4.521 0 0] [ 0 0 -6.598 0 -4.408 0 -21.08 0] [ 0 0 0 6.812 3.117 0 0 -4.521] HijI(0,0.375,0.375)= [ 0 0 4.408 0 0 0 13.89 0] [ 0 0 0 0 0 0 0 9.315] [ -4.408 0 0 0 -13.89 0 0 0] [ 0 0 0 0 0 9.315 0 0] [ 0 0 13.89 0 0 0 4.408 0] [ 0 0 0 -9.315 0 0 0 0] [ -13.89 0 0 0 -4.408 0 0 0] [ 0 -9.315 0 0 0 0 0 0] E (eV): Cij 0:C2s 0:C2py 0:C2pz 0:C2px 1:C2s 1:C2py 1:C2pz 1:C2px -43.4743: ( 0.1063, -0.4413) ( 0.0093, 0.0022) ( 0.5411, 0.0000) ( -0.0077, 0.0319) ( 0.1063, -0.4413) ( -0.0093, -0.0022) ( 0.5411, 0.0000) ( -0.0077, 0.0319) -22.8871: ( 0.1808, 0.3890) ( 0.0553, -0.0257) ( 0.5340, 0.0000) ( -0.0695, -0.1495) ( -0.1808, -0.3890) ( 0.0553, -0.0257) ( -0.5340, 0.0000) ( 0.0695, 0.1495) -16.1380: ( 0.0000, -0.0386) ( 0.6250, 0.0000) ( -0.0612, 0.0147) ( 0.0000, 0.3224) ( 0.0000, -0.0386) ( -0.6250, 0.0000) ( -0.0612, 0.0147) ( 0.0000, 0.3224) -15.9464: ( 0.0278, 0.0000) ( 0.0000, 0.3083) ( 0.0840, -0.1807) ( 0.6037, 0.0000) ( -0.0278, 0.0000) ( 0.0000, 0.3083) ( -0.0840, 0.1807) ( -0.6037, 0.0000) -5.3699: ( -0.1241, 0.5153) ( 0.1130, 0.0272) ( 0.4472, 0.0000) ( 0.0174, -0.0723) ( -0.1241, 0.5153) ( -0.1130, -0.0272) ( 0.4472, 0.0000) ( 0.0174, -0.0723) -0.5718: ( 0.5536, 0.0000) ( 0.0000, 0.1367) ( -0.1754, 0.3773) ( 0.0420, 0.0000) ( -0.5536, 0.0000) ( 0.0000, 0.1367) ( 0.1754, -0.3773) ( -0.0420, 0.0000) 7.2083: ( 0.0000, 0.0939) ( 0.6185, 0.0000) ( -0.0411, -0.0191) ( 0.0000, 0.3265) ( 0.0000, -0.0939) ( 0.6185, 0.0000) ( 0.0411, 0.0191) ( 0.0000, -0.3265) 7.4459: ( 0.1070, 0.0000) ( 0.0000, 0.3095) ( -0.0134, -0.0558) ( 0.6240, 0.0000) ( 0.1070, 0.0000) ( 0.0000, -0.3095) ( -0.0134, -0.0558) ( 0.6240, 0.0000) Molecular orbitals: E( 0)=-43.4743: +0.45[2sC0]+0.54[2pzC0]-0.03[2pxC0]+0.45[2sC1]+0.54[2pzC1]-0.03[2pxC1] E( 1)=-22.8871: +0.43[2sC0]+0.06[2pyC0]+0.53[2pzC0]-0.16[2pxC0]-0.43[2sC1]+0.06[2pyC1]-0.53[2pzC1]+0.16[2pxC1] E( 2)=-16.1380: +0.04[2sC0]+0.62[2pyC0]-0.06[2pzC0]-0.32[2pxC0]+0.04[2sC1]-0.62[2pyC1]-0.06[2pzC1]+0.32[2pxC1] E( 3)=-15.9464: +0.03[2sC0]+0.31[2pyC0]+0.20[2pzC0]+0.60[2pxC0]-0.03[2sC1]-0.31[2pyC1]-0.20[2pzC1]-0.60[2pxC1] E( 4)= -5.3699: -0.53[2sC0]+0.12[2pyC0]+0.45[2pzC0]+0.07[2pxC0]-0.53[2sC1]-0.12[2pyC1]+0.45[2pzC1]+0.07[2pxC1] E( 5)= -0.5718: +0.55[2sC0]+0.14[2pyC0]-0.42[2pzC0]+0.04[2pxC0]-0.55[2sC1]+0.14[2pyC1]+0.42[2pzC1]-0.04[2pxC1] E( 6)= 7.2083: +0.09[2sC0]+0.62[2pyC0]-0.05[2pzC0]+0.33[2pxC0]+0.09[2sC1]+0.62[2pyC1]+0.05[2pzC1]+0.33[2pxC1] E( 7)= 7.4459: +0.11[2sC0]-0.31[2pyC0]-0.06[2pzC0]+0.62[2pxC0]+0.11[2sC1]-0.31[2pyC1]-0.06[2pzC1]+0.62[2pxC1] #================================================ # k = (0, 0.4375, 0.4375): - #================================================ HijR(0,0.4375,0.4375)= [ -11.83 0 -5.759 3.117 -2.683 0 0 0] [ 0 -4.941 0 0 0 3.603 0 0] [ -5.759 0 -23.61 0 0 0 -4.101 0] [ 3.117 0 0 -4.941 0 0 0 3.603] [ -2.683 0 0 0 -11.83 0 -5.759 3.117] [ 0 3.603 0 0 0 -4.941 0 0] [ 0 0 -4.101 0 -5.759 0 -23.61 0] [ 0 0 0 3.603 3.117 0 0 -4.941] HijI(0,0.4375,0.4375)= [ 0 0 2.386 0 0 0 12.28 0] [ 0 0 0 0 0 0 0 10.43] [ -2.386 0 0 0 -12.28 0 0 0] [ 0 0 0 0 0 10.43 0 0] [ 0 0 12.28 0 0 0 2.386 0] [ 0 0 0 -10.43 0 0 0 0] [ -12.28 0 0 0 -2.386 0 0 0] [ 0 -10.43 0 0 0 0 0 0] E (eV): Cij 0:C2s 0:C2py 0:C2pz 0:C2px 1:C2s 1:C2py 1:C2pz 1:C2px -38.2850: ( 0.1438, -0.3662) ( 0.0120, 0.0047) ( 0.5862, 0.0000) ( -0.0135, 0.0343) ( 0.1438, -0.3662) ( -0.0120, -0.0047) ( 0.5862, 0.0000) ( -0.0135, 0.0343) -27.0977: ( 0.1949, 0.3349) ( 0.0295, -0.0172) ( 0.5844, 0.0000) ( -0.0424, -0.0729) ( -0.1949, -0.3349) ( 0.0295, -0.0172) ( -0.5844, 0.0000) ( 0.0424, 0.0729) -16.1237: ( 0.0000, -0.0557) ( 0.5670, 0.0000) ( -0.0705, 0.0277) ( 0.0000, 0.4119) ( 0.0000, -0.0557) ( -0.5670, 0.0000) ( -0.0705, 0.0277) ( 0.0000, 0.4119) -16.1213: ( -0.0387, 0.0000) ( 0.0000, 0.4001) ( 0.0658, -0.1130) ( 0.5669, 0.0000) ( 0.0387, 0.0000) ( 0.0000, 0.4001) ( -0.0658, 0.1130) ( -0.5669, 0.0000) -4.2665: ( 0.5706, 0.0000) ( 0.0000, -0.1529) ( -0.1402, -0.3570) ( -0.0627, 0.0000) ( 0.5706, 0.0000) ( 0.0000, 0.1529) ( -0.1402, -0.3570) ( -0.0627, 0.0000) -1.7374: ( 0.5773, 0.0000) ( 0.0000, 0.1683) ( -0.1871, 0.3215) ( 0.0064, 0.0000) ( -0.5773, 0.0000) ( 0.0000, 0.1683) ( 0.1871, -0.3215) ( -0.0064, 0.0000) 6.4170: ( 0.0000, 0.1228) ( 0.5572, 0.0000) ( -0.0469, -0.0273) ( 0.0000, 0.4142) ( 0.0000, -0.1228) ( 0.5572, 0.0000) ( 0.0469, 0.0273) ( 0.0000, -0.4142) 6.5674: ( 0.1284, 0.0000) ( 0.0000, 0.3937) ( -0.0216, -0.0549) ( 0.5701, 0.0000) ( 0.1284, 0.0000) ( 0.0000, -0.3937) ( -0.0216, -0.0549) ( 0.5701, 0.0000) Molecular orbitals: E( 0)=-38.2850: +0.39[2sC0]+0.01[2pyC0]+0.59[2pzC0]-0.04[2pxC0]+0.39[2sC1]-0.01[2pyC1]+0.59[2pzC1]-0.04[2pxC1] E( 1)=-27.0977: +0.39[2sC0]+0.03[2pyC0]+0.58[2pzC0]-0.08[2pxC0]-0.39[2sC1]+0.03[2pyC1]-0.58[2pzC1]+0.08[2pxC1] E( 2)=-16.1237: -0.06[2sC0]+0.57[2pyC0]-0.08[2pzC0]+0.41[2pxC0]-0.06[2sC1]-0.57[2pyC1]-0.08[2pzC1]-0.41[2pxC1] E( 3)=-16.1213: -0.04[2sC0]-0.40[2pyC0]+0.13[2pzC0]+0.57[2pxC0]+0.04[2sC1]+0.40[2pyC1]-0.13[2pzC1]-0.57[2pxC1] E( 4)= -4.2665: +0.57[2sC0]+0.15[2pyC0]-0.38[2pzC0]-0.06[2pxC0]+0.57[2sC1]+0.15[2pyC1]-0.38[2pzC1]-0.06[2pxC1] E( 5)= -1.7374: +0.58[2sC0]-0.17[2pyC0]-0.37[2pzC0]-0.58[2sC1]+0.17[2pyC1]+0.37[2pzC1] E( 6)= 6.4170: +0.12[2sC0]+0.56[2pyC0]-0.05[2pzC0]+0.41[2pxC0]+0.12[2sC1]+0.56[2pyC1]+0.05[2pzC1]+0.41[2pxC1] E( 7)= 6.5674: +0.13[2sC0]-0.39[2pyC0]-0.06[2pzC0]+0.57[2pxC0]+0.13[2sC1]-0.39[2pyC1]-0.06[2pzC1]+0.57[2pxC1] #================================================ # k = (0, 0.5, 0.5): - #================================================ HijR(0,0.5,0.5)= [ -10.81 0 -6.234 3.117 0 0 0 0] [ 0 -5.089 0 0 0 0 0 0] [ -6.234 0 -24.49 0 0 0 0 0] [ 3.117 0 0 -5.089 0 0 0 0] [ 0 0 0 0 -10.81 0 -6.234 3.117] [ 0 0 0 0 0 -5.089 0 0] [ 0 0 0 0 -6.234 0 -24.49 0] [ 0 0 0 0 3.117 0 0 -5.089] HijI(0,0.5,0.5)= [ 0 0 0 0 0 0 11.64 0] [ 0 0 0 0 0 0 0 10.83] [ 0 0 0 0 -11.64 0 0 0] [ 0 0 0 0 0 10.83 0 0] [ 0 0 11.64 0 0 0 0 0] [ 0 0 0 -10.83 0 0 0 0] [ -11.64 0 0 0 0 0 0 0] [ 0 -10.83 0 0 0 0 0 0] E (eV): Cij 0:C2s 0:C2py 0:C2pz 0:C2px 1:C2s 1:C2py 1:C2pz 1:C2px -32.6372: ( 0.0000, -0.2363) ( 0.0000, 0.0246) ( 0.0000, 0.4868) ( 0.0000, 0.0316) ( 0.4671, -0.0000) ( -0.0124, 0.0000) ( 0.6953, 0.0000) ( -0.0625, 0.0000) -32.6372: ( 0.4673, 0.0000) ( 0.0124, 0.0000) ( 0.6948, 0.0000) ( -0.0625, 0.0000) ( 0.0000, -0.2359) ( 0.0000, -0.0246) ( -0.0000, 0.4873) ( 0.0000, 0.0316) -16.1105: ( 0.0000, 0.0175) ( 0.0000, -0.6771) ( 0.0000, 0.1012) ( -0.0000, -0.1466) ( -0.0823, 0.0000) ( 0.1441, -0.0000) ( 0.0855, -0.0000) ( 0.6889, 0.0000) -16.1105: ( -0.0823, 0.0000) ( -0.1431, -0.0000) ( 0.0854, 0.0000) ( 0.6891, 0.0000) ( -0.0000, 0.0174) ( 0.0000, 0.6774) ( 0.0000, 0.1014) ( 0.0000, -0.1456) -2.9188: ( 0.0000, -0.2671) ( 0.0000, -0.2341) ( 0.0000, -0.3442) ( 0.0000, 0.0160) ( 0.7809, 0.0000) ( 0.0800, 0.0000) ( -0.3697, 0.0000) ( -0.0469, 0.0000) -2.9188: ( 0.7808, 0.0000) ( -0.0802, 0.0000) ( -0.3699, 0.0000) ( -0.0469, 0.0000) ( 0.0000, -0.2675) ( 0.0000, 0.2340) ( 0.0000, -0.3439) ( 0.0000, 0.0161) 6.1824: ( 0.1636, 0.0000) ( 0.3650, 0.0000) ( -0.0729, 0.0000) ( 0.5936, 0.0000) ( 0.0000, -0.1046) ( 0.0000, -0.5706) ( 0.0000, -0.0408) ( 0.0000, -0.3797) 6.1824: ( 0.0000, -0.1047) ( 0.0000, 0.5705) ( 0.0000, -0.0408) ( 0.0000, -0.3798) ( 0.1636, 0.0000) ( -0.3651, 0.0000) ( -0.0729, 0.0000) ( 0.5935, 0.0000) Molecular orbitals: E( 0)=-32.6372: +0.24[2sC0]+0.02[2pyC0]+0.49[2pzC0]-0.03[2pxC0]+0.47[2sC1]-0.01[2pyC1]+0.70[2pzC1]-0.06[2pxC1] E( 1)=-32.6372: +0.47[2sC0]+0.01[2pyC0]+0.69[2pzC0]-0.06[2pxC0]-0.24[2sC1]+0.02[2pyC1]-0.49[2pzC1]+0.03[2pxC1] E( 2)=-16.1105: +0.02[2sC0]+0.68[2pyC0]-0.10[2pzC0]-0.15[2pxC0]-0.08[2sC1]+0.14[2pyC1]+0.09[2pzC1]+0.69[2pxC1] E( 3)=-16.1105: -0.08[2sC0]-0.14[2pyC0]+0.09[2pzC0]+0.69[2pxC0]-0.02[2sC1]+0.68[2pyC1]+0.10[2pzC1]+0.15[2pxC1] E( 4)= -2.9188: -0.27[2sC0]-0.23[2pyC0]+0.34[2pzC0]+0.02[2pxC0]+0.78[2sC1]+0.08[2pyC1]-0.37[2pzC1]-0.05[2pxC1] E( 5)= -2.9188: +0.78[2sC0]-0.08[2pyC0]-0.37[2pzC0]-0.05[2pxC0]+0.27[2sC1]+0.23[2pyC1]-0.34[2pzC1]-0.02[2pxC1] E( 6)= 6.1824: +0.16[2sC0]+0.36[2pyC0]-0.07[2pzC0]+0.59[2pxC0]+0.10[2sC1]+0.57[2pyC1]-0.04[2pzC1]+0.38[2pxC1] E( 7)= 6.1824: -0.10[2sC0]+0.57[2pyC0]+0.04[2pzC0]-0.38[2pxC0]+0.16[2sC1]-0.37[2pyC1]-0.07[2pzC1]+0.59[2pxC1] #================================================ # k = (0.0666666666666667, 0.5, 0.5): - #================================================ HijR(0.0666666666666667,0.5,0.5)= [ -11.1 -0.2695 -5.964 2.847 -1.323 -0.4301 -0.02203 -0.4301] [ -0.2695 -5.257 -0.2097 -0.2097 0.4301 1.894 -2.706 -0.04136] [ -5.964 -0.2097 -23.82 -0.2097 0.02203 -2.706 -2.257 -2.706] [ 2.847 -0.2097 -0.2097 -5.257 0.4301 -0.04136 -2.706 1.894] [ -1.323 0.4301 0.02203 0.4301 -11.1 -0.2695 -5.964 2.847] [ -0.4301 1.894 -2.706 -0.04136 -0.2695 -5.257 -0.2097 -0.2097] [ -0.02203 -2.706 -2.257 -2.706 -5.964 -0.2097 -23.82 -0.2097] [ -0.4301 -0.04136 -2.706 1.894 2.847 -0.2097 -0.2097 -5.257] HijI(0.0666666666666667,0.5,0.5)= [ 0 0 1.268 0 -0.06836 0.2918 11.53 0.2918] [ 0 0 -0.9866 0.9866 -0.2918 0.1718 0.2299 10.93] [ -1.268 0.9866 0 -0.9866 -11.53 0.2299 -0.2645 0.2299] [ 0 -0.9866 0.9866 0 -0.2918 10.93 0.2299 0.1718] [ 0.06836 0.2918 11.53 0.2918 0 0 1.268 0] [ -0.2918 -0.1718 -0.2299 -10.93 0 0 -0.9866 0.9866] [ -11.53 -0.2299 0.2645 -0.2299 -1.268 0.9866 0 -0.9866] [ -0.2918 -10.93 -0.2299 -0.1718 0 -0.9866 0.9866 0] E (eV): Cij 0:C2s 0:C2py 0:C2pz 0:C2px 1:C2s 1:C2py 1:C2pz 1:C2px -35.3932: ( 0.1587, -0.3112) ( 0.0714, -0.0010) ( 0.5997, 0.0660) ( 0.0596, -0.0128) ( 0.1767, -0.3397) ( 0.0665, 0.0449) ( 0.5898, 0.0000) ( 0.0418, 0.0499) -29.8159: ( -0.1970, -0.3421) ( 0.0359, -0.0068) ( -0.5705, -0.0669) ( 0.1064, 0.1098) ( 0.1432, 0.2955) ( -0.1101, 0.0571) ( 0.5949, 0.0000) ( -0.0823, -0.0749) -16.8606: ( -0.0652, 0.0286) ( 0.5251, 0.0000) ( -0.0153, -0.0155) ( 0.2771, 0.3602) ( -0.1701, -0.1707) ( -0.4023, 0.2665) ( -0.0918, 0.0501) ( -0.0407, 0.4568) -15.8557: ( -0.0575, 0.0404) ( -0.3020, 0.3412) ( 0.1255, -0.1068) ( 0.5061, 0.0000) ( -0.0743, -0.0181) ( 0.0347, 0.4606) ( -0.0642, 0.0744) ( -0.4292, -0.3018) -3.8594: ( 0.6773, 0.0000) ( 0.0340, -0.1993) ( -0.1998, -0.2745) ( -0.0026, 0.0094) ( 0.4232, -0.0727) ( -0.0506, 0.2123) ( -0.1205, -0.3398) ( -0.1518, -0.0026) -2.3037: ( -0.4570, -0.0437) ( 0.0562, -0.1338) ( 0.1427, -0.3542) ( 0.1065, 0.0354) ( 0.6871, 0.0000) ( 0.0803, -0.0420) ( -0.2425, 0.2552) ( 0.0527, 0.0522) 6.1473: ( 0.0113, 0.1434) ( 0.2325, -0.0792) ( -0.0481, 0.0216) ( -0.0364, 0.6346) ( -0.0589, -0.0476) ( 0.6781, 0.0000) ( 0.0444, -0.0197) ( -0.0844, -0.1928) 7.0643: ( 0.1483, 0.0002) ( 0.0111, 0.6227) ( -0.1107, -0.0474) ( 0.2922, 0.0902) ( 0.1393, -0.0035) ( 0.0830, -0.0971) ( -0.0417, -0.1401) ( 0.6519, 0.0000) Molecular orbitals: E( 0)=-35.3932: +0.35[2sC0]+0.07[2pyC0]+0.60[2pzC0]+0.06[2pxC0]+0.38[2sC1]+0.08[2pyC1]+0.59[2pzC1]+0.07[2pxC1] E( 1)=-29.8159: -0.39[2sC0]+0.04[2pyC0]-0.57[2pzC0]+0.15[2pxC0]+0.33[2sC1]-0.12[2pyC1]+0.59[2pzC1]-0.11[2pxC1] E( 2)=-16.8606: -0.07[2sC0]+0.53[2pyC0]-0.02[2pzC0]+0.45[2pxC0]-0.24[2sC1]-0.48[2pyC1]-0.10[2pzC1]-0.46[2pxC1] E( 3)=-15.8557: -0.07[2sC0]-0.46[2pyC0]+0.16[2pzC0]+0.51[2pxC0]-0.08[2sC1]+0.46[2pyC1]-0.10[2pzC1]-0.52[2pxC1] E( 4)= -3.8594: +0.68[2sC0]+0.20[2pyC0]-0.34[2pzC0]+0.43[2sC1]-0.22[2pyC1]-0.36[2pzC1]-0.15[2pxC1] E( 5)= -2.3037: -0.46[2sC0]+0.15[2pyC0]+0.38[2pzC0]+0.11[2pxC0]+0.69[2sC1]+0.09[2pyC1]-0.35[2pzC1]+0.07[2pxC1] E( 6)= 6.1473: +0.14[2sC0]+0.25[2pyC0]-0.05[2pzC0]-0.64[2pxC0]-0.08[2sC1]+0.68[2pyC1]+0.05[2pzC1]-0.21[2pxC1] E( 7)= 7.0643: +0.15[2sC0]+0.62[2pyC0]-0.12[2pzC0]+0.31[2pxC0]+0.14[2sC1]+0.13[2pyC1]-0.15[2pzC1]+0.65[2pxC1] #================================================ # k = (0.133333333333333, 0.5, 0.5): - #================================================ HijR(0.133333333333333,0.5,0.5)= [ -11.92 -1.031 -5.202 2.086 -2.42 -0.9767 -0.1711 -0.9767] [ -1.031 -5.731 -0.8025 -0.8025 0.9767 3.42 -5.173 -0.318] [ -5.202 -0.8025 -21.93 -0.8025 0.1711 -5.173 -4.04 -5.173] [ 2.086 -0.8025 -0.8025 -5.731 0.9767 -0.318 -5.173 3.42] [ -2.42 0.9767 0.1711 0.9767 -11.92 -1.031 -5.202 2.086] [ -0.9767 3.42 -5.173 -0.318 -1.031 -5.731 -0.8025 -0.8025] [ -0.1711 -5.173 -4.04 -5.173 -5.202 -0.8025 -21.93 -0.8025] [ -0.9767 -0.318 -5.173 3.42 2.086 -0.8025 -0.8025 -5.731] HijI(0.133333333333333,0.5,0.5)= [ 0 0 2.316 0 -0.2394 1.104 11.21 1.104] [ 0 0 -1.803 1.803 -1.104 0.6209 0.9014 11.18] [ -2.316 1.803 0 -1.803 -11.21 0.9014 -0.9649 0.9014] [ 0 -1.803 1.803 0 -1.104 11.18 0.9014 0.6209] [ 0.2394 1.104 11.21 1.104 0 0 2.316 0] [ -1.104 -0.6209 -0.9014 -11.18 0 0 -1.803 1.803] [ -11.21 -0.9014 0.9649 -0.9014 -2.316 1.803 0 -1.803] [ -1.104 -11.18 -0.9014 -0.6209 0 -1.803 1.803 0] E (eV): Cij 0:C2s 0:C2py 0:C2pz 0:C2px 1:C2s 1:C2py 1:C2pz 1:C2px -38.0214: ( 0.1557, -0.3014) ( 0.1275, -0.0336) ( 0.5743, 0.1086) ( 0.1392, -0.0624) ( 0.1501, -0.3371) ( 0.1402, 0.1002) ( 0.5645, 0.0000) ( 0.1056, 0.0833) -27.1391: ( -0.2210, -0.3461) ( 0.0850, -0.0532) ( -0.5142, -0.1061) ( 0.1885, 0.1832) ( 0.0765, 0.2393) ( -0.2082, 0.1022) ( 0.5705, 0.0000) ( -0.1209, -0.1397) -18.3933: ( -0.0583, 0.1537) ( 0.5142, 0.0000) ( 0.0303, -0.0927) ( 0.3300, 0.2025) ( -0.3778, -0.1832) ( -0.2977, 0.3008) ( -0.1227, 0.0284) ( -0.0883, 0.4125) -15.5328: ( -0.0435, -0.0361) ( 0.1008, -0.4574) ( -0.0141, 0.2232) ( -0.2952, 0.3665) ( 0.1154, -0.1249) ( -0.3853, -0.1804) ( -0.0481, -0.1390) ( 0.5239, 0.0000) -4.8743: ( 0.7145, 0.0000) ( 0.0474, -0.1959) ( -0.2415, -0.2444) ( 0.0096, 0.0155) ( 0.2920, -0.1937) ( -0.0596, 0.1634) ( -0.0866, -0.3423) ( -0.2255, -0.0416) -2.0079: ( -0.3473, -0.1095) ( 0.1060, -0.1042) ( 0.0961, -0.3868) ( 0.1778, 0.1242) ( 0.6700, 0.0000) ( 0.1653, 0.1036) ( -0.3143, 0.1836) ( 0.0623, 0.1269) 6.4485: ( 0.1358, -0.0356) ( -0.1214, -0.1291) ( 0.0782, 0.0514) ( 0.6478, 0.0000) ( 0.0151, 0.1431) ( -0.1237, -0.6760) ( -0.0630, -0.0678) ( -0.0521, 0.1272) 8.9009: ( 0.1513, -0.0147) ( 0.0063, 0.6282) ( -0.1926, -0.0210) ( 0.2342, 0.1200) ( 0.0556, -0.0026) ( 0.1053, 0.0688) ( -0.0316, -0.2273) ( 0.6355, 0.0000) Molecular orbitals: E( 0)=-38.0214: +0.34[2sC0]+0.13[2pyC0]+0.58[2pzC0]+0.15[2pxC0]+0.37[2sC1]+0.17[2pyC1]+0.56[2pzC1]+0.13[2pxC1] E( 1)=-27.1391: -0.41[2sC0]+0.10[2pyC0]-0.53[2pzC0]+0.26[2pxC0]+0.25[2sC1]-0.23[2pyC1]+0.57[2pzC1]-0.18[2pxC1] E( 2)=-18.3933: -0.16[2sC0]+0.51[2pyC0]+0.10[2pzC0]+0.39[2pxC0]-0.42[2sC1]-0.42[2pyC1]-0.13[2pzC1]-0.42[2pxC1] E( 3)=-15.5328: -0.06[2sC0]+0.47[2pyC0]-0.22[2pzC0]-0.47[2pxC0]+0.17[2sC1]-0.43[2pyC1]-0.15[2pzC1]+0.52[2pxC1] E( 4)= -4.8743: +0.71[2sC0]+0.20[2pyC0]-0.34[2pzC0]+0.02[2pxC0]+0.35[2sC1]-0.17[2pyC1]-0.35[2pzC1]-0.23[2pxC1] E( 5)= -2.0079: -0.36[2sC0]+0.15[2pyC0]+0.40[2pzC0]+0.22[2pxC0]+0.67[2sC1]+0.20[2pyC1]-0.36[2pzC1]+0.14[2pxC1] E( 6)= 6.4485: +0.14[2sC0]-0.18[2pyC0]+0.09[2pzC0]+0.65[2pxC0]+0.14[2sC1]-0.69[2pyC1]-0.09[2pzC1]-0.14[2pxC1] E( 7)= 8.9009: +0.15[2sC0]+0.63[2pyC0]-0.19[2pzC0]+0.26[2pxC0]+0.06[2sC1]+0.13[2pyC1]-0.23[2pzC1]+0.64[2pxC1] #================================================ # k = (0.2, 0.5, 0.5): - #================================================ HijR(0.2,0.5,0.5)= [ -13.13 -2.154 -4.08 0.9632 -3.115 -1.711 -0.5499 -1.711] [ -2.154 -6.43 -1.676 -1.676 1.711 4.296 -7.194 -1.005] [ -4.08 -1.676 -19.13 -1.676 0.5499 -7.194 -4.987 -7.194] [ 0.9632 -1.676 -1.676 -6.43 1.711 -1.005 -7.194 4.296] [ -3.115 1.711 0.5499 1.711 -13.13 -2.154 -4.08 0.9632] [ -1.711 4.296 -7.194 -1.005 -2.154 -6.43 -1.676 -1.676] [ -0.5499 -7.194 -4.987 -7.194 -4.08 -1.676 -19.13 -1.676] [ -1.711 -1.005 -7.194 4.296 0.9632 -1.676 -1.676 -6.43] HijI(0.2,0.5,0.5)= [ 0 0 2.964 0 -0.4215 2.26 10.65 2.26] [ 0 0 -2.307 2.307 -2.26 1.168 1.96 11.43] [ -2.964 2.307 0 -2.307 -10.65 1.96 -1.848 1.96] [ 0 -2.307 2.307 0 -2.26 11.43 1.96 1.168] [ 0.4215 2.26 10.65 2.26 0 0 2.964 0] [ -2.26 -1.168 -1.96 -11.43 0 0 -2.307 2.307] [ -10.65 -1.96 1.848 -1.96 -2.964 2.307 0 -2.307] [ -2.26 -11.43 -1.96 -1.168 0 -2.307 2.307 0] E (eV): Cij 0:C2s 0:C2py 0:C2pz 0:C2px 1:C2s 1:C2py 1:C2pz 1:C2px -40.5839: ( 0.1700, -0.2958) ( 0.1853, -0.0821) ( 0.5322, 0.1123) ( 0.2080, -0.1071) ( 0.0959, -0.3154) ( 0.2037, 0.1442) ( 0.5266, 0.0000) ( 0.1676, 0.1249) -24.8989: ( -0.2428, -0.3128) ( 0.1303, -0.1319) ( -0.4442, -0.0959) ( 0.2748, 0.2451) ( -0.0450, 0.1548) ( -0.3024, 0.1596) ( 0.5131, 0.0000) ( -0.1363, -0.2049) -20.3743: ( -0.0457, -0.2735) ( -0.4469, 0.1157) ( -0.0414, 0.1765) ( -0.2877, 0.0069) ( 0.5578, 0.0000) ( 0.1447, -0.2870) ( 0.1705, -0.0513) ( -0.0081, -0.3848) -14.8006: ( -0.0831, 0.0582) ( 0.0871, -0.4815) ( 0.0432, 0.2770) ( -0.2153, 0.3487) ( 0.1122, -0.1860) ( -0.3833, -0.0171) ( -0.1324, -0.1930) ( 0.5045, 0.0000) -5.7692: ( 0.7084, 0.0000) ( 0.0383, -0.1937) ( -0.3216, -0.1719) ( 0.0289, -0.0260) ( 0.1539, -0.3373) ( -0.0411, 0.0627) ( -0.0616, -0.3301) ( -0.2528, -0.0701) -1.9266: ( -0.2331, -0.2199) ( 0.1560, -0.0974) ( 0.0242, -0.4005) ( 0.2108, 0.2269) ( 0.5641, 0.0000) ( 0.2251, 0.2063) ( -0.3871, 0.0679) ( -0.0050, 0.2018) 7.1554: ( 0.1330, -0.0452) ( -0.1554, -0.0615) ( 0.1401, 0.0392) ( 0.6330, 0.0000) ( 0.0714, 0.2125) ( -0.2409, -0.6155) ( -0.0918, -0.1043) ( 0.0264, 0.1526) 10.9584: ( -0.0217, -0.1221) ( 0.6093, 0.0000) ( 0.0114, 0.2663) ( 0.1444, -0.1999) ( -0.0041, 0.0325) ( 0.1329, -0.1300) ( -0.2937, 0.0124) ( -0.0050, -0.5996) Molecular orbitals: E( 0)=-40.5839: +0.34[2sC0]+0.20[2pyC0]+0.54[2pzC0]+0.23[2pxC0]+0.33[2sC1]+0.25[2pyC1]+0.53[2pzC1]+0.21[2pxC1] E( 1)=-24.8989: -0.40[2sC0]+0.19[2pyC0]-0.45[2pzC0]+0.37[2pxC0]-0.16[2sC1]-0.34[2pyC1]+0.51[2pzC1]-0.25[2pxC1] E( 2)=-20.3743: -0.28[2sC0]-0.46[2pyC0]-0.18[2pzC0]-0.29[2pxC0]+0.56[2sC1]+0.32[2pyC1]+0.18[2pzC1]-0.38[2pxC1] E( 3)=-14.8006: -0.10[2sC0]+0.49[2pyC0]+0.28[2pzC0]-0.41[2pxC0]+0.22[2sC1]-0.38[2pyC1]-0.23[2pzC1]+0.50[2pxC1] E( 4)= -5.7692: +0.71[2sC0]+0.20[2pyC0]-0.36[2pzC0]+0.04[2pxC0]+0.37[2sC1]-0.07[2pyC1]-0.34[2pzC1]-0.26[2pxC1] E( 5)= -1.9266: -0.32[2sC0]+0.18[2pyC0]+0.40[2pzC0]+0.31[2pxC0]+0.56[2sC1]+0.31[2pyC1]-0.39[2pzC1]-0.20[2pxC1] E( 6)= 7.1554: +0.14[2sC0]-0.17[2pyC0]+0.15[2pzC0]+0.63[2pxC0]+0.22[2sC1]-0.66[2pyC1]-0.14[2pzC1]+0.15[2pxC1] E( 7)= 10.9584: -0.12[2sC0]+0.61[2pyC0]+0.27[2pzC0]+0.25[2pxC0]-0.03[2sC1]+0.19[2pyC1]-0.29[2pzC1]-0.60[2pxC1] #================================================ # k = (0.266666666666667, 0.5, 0.5): - #================================================ HijR(0.266666666666667,0.5,0.5)= [ -14.52 -3.443 -2.791 -0.3258 -3.32 -2.629 -1.217 -2.629] [ -3.443 -7.232 -2.679 -2.679 2.629 4.389 -8.615 -2.17] [ -2.791 -2.679 -15.92 -2.679 1.217 -8.615 -4.936 -8.615] [ -0.3258 -2.679 -2.679 -7.232 2.629 -2.17 -8.615 4.389] [ -3.32 2.629 1.217 2.629 -14.52 -3.443 -2.791 -0.3258] [ -2.629 4.389 -8.615 -2.17 -3.443 -7.232 -2.679 -2.679] [ -1.217 -8.615 -4.936 -8.615 -2.791 -2.679 -15.92 -2.679] [ -2.629 -2.17 -8.615 4.389 -0.3258 -2.679 -2.679 -7.232] HijI(0.266666666666667,0.5,0.5)= [ 0 0 3.1 0 -0.4951 3.516 9.849 3.516] [ 0 0 -2.412 2.412 -3.516 1.575 3.317 11.5] [ -3.1 2.412 0 -2.412 -9.849 3.317 -2.577 3.317] [ 0 -2.412 2.412 0 -3.516 11.5 3.317 1.575] [ 0.4951 3.516 9.849 3.516 0 0 3.1 0] [ -3.516 -1.575 -3.317 -11.5 0 0 -2.412 2.412] [ -9.849 -3.317 2.577 -3.317 -3.1 2.412 0 -2.412] [ -3.516 -11.5 -3.317 -1.575 0 -2.412 2.412 0] E (eV): Cij 0:C2s 0:C2py 0:C2pz 0:C2px 1:C2s 1:C2py 1:C2pz 1:C2px -43.1056: ( 0.1979, -0.2915) ( 0.2385, -0.1365) ( 0.4811, 0.0729) ( 0.2568, -0.1474) ( 0.0228, -0.2720) ( 0.2571, 0.1628) ( 0.4826, 0.0000) ( 0.2296, 0.1520) -23.5771: ( 0.1512, 0.2113) ( -0.3238, 0.0194) ( 0.1958, 0.2552) ( -0.2012, -0.3972) ( 0.3612, 0.1844) ( 0.4646, 0.0000) ( -0.2745, -0.1679) ( 0.0795, 0.1881) -21.9928: ( -0.1617, -0.4001) ( -0.3309, -0.0422) ( -0.2165, 0.2484) ( -0.0220, 0.1309) ( 0.5317, 0.0000) ( 0.0045, -0.0506) ( 0.3521, -0.0697) ( -0.0655, -0.3973) -13.7686: ( -0.0975, 0.1614) ( 0.0249, -0.4766) ( 0.1586, 0.2840) ( -0.1857, 0.3179) ( 0.0977, -0.1657) ( -0.3353, 0.1359) ( -0.2082, -0.2321) ( 0.4798, 0.0000) -6.7122: ( 0.6796, 0.0000) ( -0.0139, -0.2133) ( -0.3658, 0.0099) ( 0.0116, -0.1107) ( -0.0253, -0.4166) ( -0.0647, -0.0407) ( -0.0625, -0.3210) ( -0.2349, -0.0636) -1.4142: ( 0.1645, 0.2649) ( -0.1940, 0.1688) ( 0.1729, 0.3678) ( -0.2655, -0.2225) ( -0.4117, 0.1227) ( -0.2708, -0.1721) ( 0.4290, 0.0000) ( 0.0636, -0.2755) 8.1451: ( 0.1395, -0.0480) ( -0.1914, 0.0118) ( 0.1781, 0.0015) ( 0.6127, 0.0000) ( 0.1202, 0.2361) ( -0.3490, -0.5247) ( -0.0983, -0.1454) ( 0.0923, 0.1668) 12.6215: ( -0.0161, -0.0740) ( 0.5759, 0.0000) ( 0.0459, 0.3353) ( 0.1656, -0.1603) ( -0.0072, 0.1111) ( 0.1565, -0.1664) ( -0.3400, -0.0108) ( -0.0079, -0.5608) Molecular orbitals: E( 0)=-43.1056: +0.35[2sC0]+0.27[2pyC0]+0.49[2pzC0]+0.30[2pxC0]+0.27[2sC1]+0.30[2pyC1]+0.48[2pzC1]+0.28[2pxC1] E( 1)=-23.5771: +0.26[2sC0]-0.32[2pyC0]+0.32[2pzC0]-0.45[2pxC0]+0.41[2sC1]+0.46[2pyC1]-0.32[2pzC1]+0.20[2pxC1] E( 2)=-21.9928: -0.43[2sC0]-0.33[2pyC0]-0.33[2pzC0]-0.13[2pxC0]+0.53[2sC1]+0.05[2pyC1]+0.36[2pzC1]-0.40[2pxC1] E( 3)=-13.7686: -0.19[2sC0]+0.48[2pyC0]+0.33[2pzC0]-0.37[2pxC0]+0.19[2sC1]-0.36[2pyC1]-0.31[2pzC1]+0.48[2pxC1] E( 4)= -6.7122: +0.68[2sC0]-0.21[2pyC0]-0.37[2pzC0]+0.11[2pxC0]-0.42[2sC1]-0.08[2pyC1]-0.33[2pzC1]-0.24[2pxC1] E( 5)= -1.4142: +0.31[2sC0]-0.26[2pyC0]+0.41[2pzC0]-0.35[2pxC0]-0.43[2sC1]-0.32[2pyC1]+0.43[2pzC1]+0.28[2pxC1] E( 6)= 8.1451: +0.15[2sC0]-0.19[2pyC0]+0.18[2pzC0]+0.61[2pxC0]+0.26[2sC1]-0.63[2pyC1]-0.18[2pzC1]+0.19[2pxC1] E( 7)= 12.6215: -0.08[2sC0]+0.58[2pyC0]+0.34[2pzC0]+0.23[2pxC0]-0.11[2sC1]+0.23[2pyC1]-0.34[2pzC1]-0.56[2pxC1] #================================================ # k = (0.333333333333333, 0.5, 0.5): - #================================================ HijR(0.333333333333333,0.5,0.5)= [ -15.84 -4.675 -1.558 -1.558 -3.049 -3.64 -2.18 -3.64] [ -4.675 -8 -3.638 -3.638 3.64 3.742 -9.355 -3.76] [ -1.558 -3.638 -12.85 -3.638 2.18 -9.355 -3.956 -9.355] [ -1.558 -3.638 -3.638 -8 3.64 -3.76 -9.355 3.742] [ -3.049 3.64 2.18 3.64 -15.84 -4.675 -1.558 -1.558] [ -3.64 3.742 -9.355 -3.76 -4.675 -8 -3.638 -3.638] [ -2.18 -9.355 -3.956 -9.355 -1.558 -3.638 -12.85 -3.638] [ -3.64 -3.76 -9.355 3.742 -1.558 -3.638 -3.638 -8] HijI(0.333333333333333,0.5,0.5)= [ 0 0 2.699 0 -0.3521 4.613 8.816 4.613] [ 0 0 -2.101 2.101 -4.613 1.617 4.845 11.2] [ -2.699 2.101 0 -2.101 -8.816 4.845 -2.827 4.845] [ 0 -2.101 2.101 0 -4.613 11.2 4.845 1.617] [ 0.3521 4.613 8.816 4.613 0 0 2.699 0] [ -4.613 -1.617 -4.845 -11.2 0 0 -2.101 2.101] [ -8.816 -4.845 2.827 -4.845 -2.699 2.101 0 -2.101] [ -4.613 -11.2 -4.845 -1.617 0 -2.101 2.101 0] E (eV): Cij 0:C2s 0:C2py 0:C2pz 0:C2px 1:C2s 1:C2py 1:C2pz 1:C2px -45.4291: ( 0.2293, -0.2875) ( 0.2777, -0.1888) ( 0.4240, -0.0008) ( 0.2814, -0.1841) ( -0.0522, -0.2090) ( 0.3004, 0.1483) ( 0.4413, 0.0000) ( 0.2896, 0.1475) -24.4769: ( 0.1786, -0.2349) ( -0.3026, 0.1132) ( 0.0410, 0.1836) ( -0.2909, -0.0321) ( 0.7249, 0.0000) ( 0.3117, -0.1816) ( -0.0154, 0.0201) ( 0.1573, -0.0808) -21.4187: ( -0.1615, -0.3743) ( -0.1113, -0.2699) ( -0.3649, 0.2151) ( 0.2522, 0.2278) ( 0.1342, 0.0686) ( -0.2330, 0.2023) ( 0.4217, 0.0000) ( -0.1158, -0.3801) -13.3567: ( -0.1487, 0.1721) ( -0.0285, -0.4108) ( 0.3143, 0.2141) ( -0.1954, 0.3366) ( 0.0898, -0.0683) ( -0.2690, 0.2629) ( -0.2401, -0.2242) ( 0.4695, 0.0000) -7.6201: ( 0.6839, 0.0000) ( -0.1293, -0.2228) ( -0.2261, 0.1868) ( -0.0702, -0.1223) ( -0.1715, -0.3890) ( -0.1200, -0.0184) ( -0.1400, -0.3328) ( -0.1744, -0.0609) 0.3972: ( 0.1634, 0.2030) ( -0.1776, 0.3109) ( 0.3591, 0.2137) ( -0.3171, -0.1153) ( -0.2424, 0.2165) ( -0.2608, -0.0470) ( 0.4602, 0.0000) ( 0.0415, -0.3551) 9.0888: ( -0.0687, 0.1384) ( 0.0817, -0.2277) ( -0.0861, 0.1595) ( -0.4237, 0.4186) ( -0.2621, -0.0534) ( 0.5992, 0.0000) ( 0.1957, 0.0852) ( -0.2319, -0.0084) 13.4284: ( 0.0030, -0.0145) ( 0.5244, 0.0000) ( 0.0785, 0.4013) ( 0.1870, -0.1038) ( -0.0145, 0.1861) ( 0.1682, -0.2206) ( -0.3598, -0.0399) ( 0.0015, -0.5186) Molecular orbitals: E( 0)=-45.4291: +0.37[2sC0]+0.34[2pyC0]+0.42[2pzC0]+0.34[2pxC0]-0.22[2sC1]+0.34[2pyC1]+0.44[2pzC1]+0.33[2pxC1] E( 1)=-24.4769: +0.30[2sC0]-0.32[2pyC0]+0.19[2pzC0]-0.29[2pxC0]+0.72[2sC1]+0.36[2pyC1]-0.03[2pzC1]+0.18[2pxC1] E( 2)=-21.4187: -0.41[2sC0]-0.29[2pyC0]-0.42[2pzC0]+0.34[2pxC0]+0.15[2sC1]-0.31[2pyC1]+0.42[2pzC1]-0.40[2pxC1] E( 3)=-13.3567: -0.23[2sC0]-0.41[2pyC0]+0.38[2pzC0]-0.39[2pxC0]+0.11[2sC1]-0.38[2pyC1]-0.33[2pzC1]+0.47[2pxC1] E( 4)= -7.6201: +0.68[2sC0]-0.26[2pyC0]-0.29[2pzC0]-0.14[2pxC0]-0.43[2sC1]-0.12[2pyC1]-0.36[2pzC1]-0.18[2pxC1] E( 5)= 0.3972: +0.26[2sC0]-0.36[2pyC0]+0.42[2pzC0]-0.34[2pxC0]-0.32[2sC1]-0.26[2pyC1]+0.46[2pzC1]+0.36[2pxC1] E( 6)= 9.0888: -0.15[2sC0]+0.24[2pyC0]-0.18[2pzC0]-0.60[2pxC0]-0.27[2sC1]+0.60[2pyC1]+0.21[2pzC1]-0.23[2pxC1] E( 7)= 13.4284: +0.01[2sC0]+0.52[2pyC0]+0.41[2pzC0]+0.21[2pxC0]-0.19[2sC1]+0.28[2pyC1]-0.36[2pzC1]+0.52[2pxC1] #================================================ # k = (0.4, 0.5, 0.5): - #================================================ HijR(0.4,0.5,0.5)= [ -16.88 -5.638 -0.5953 -2.522 -2.411 -4.586 -3.391 -4.586] [ -5.638 -8.599 -4.388 -4.388 4.586 2.557 -9.408 -5.61] [ -0.5953 -4.388 -10.45 -4.388 3.391 -9.408 -2.324 -9.408] [ -2.522 -4.388 -4.388 -8.599 4.586 -5.61 -9.408 2.557] [ -2.411 4.586 3.391 4.586 -16.88 -5.638 -0.5953 -2.522] [ -4.586 2.557 -9.408 -5.61 -5.638 -8.599 -4.388 -4.388] [ -3.391 -9.408 -2.324 -9.408 -0.5953 -4.388 -10.45 -4.388] [ -4.586 -5.61 -9.408 2.557 -2.522 -4.388 -4.388 -8.599] HijI(0.4,0.5,0.5)= [ 0 0 1.832 0 0.06631 5.336 7.578 5.336] [ 0 0 -1.426 1.426 -5.336 1.156 6.392 10.43] [ -1.832 1.426 0 -1.426 -7.578 6.392 -2.39 6.392] [ 0 -1.426 1.426 0 -5.336 10.43 6.392 1.156] [ -0.06631 5.336 7.578 5.336 0 0 1.832 0] [ -5.336 -1.156 -6.392 -10.43 0 0 -1.426 1.426] [ -7.578 -6.392 2.39 -6.392 -1.832 1.426 0 -1.426] [ -5.336 -10.43 -6.392 -1.156 0 -1.426 1.426 0] E (eV): Cij 0:C2s 0:C2py 0:C2pz 0:C2px 1:C2s 1:C2py 1:C2pz 1:C2px -47.2460: ( 0.2551, -0.2840) ( 0.2962, -0.2346) ( 0.3585, -0.0935) ( 0.2843, -0.2178) ( -0.1117, -0.1314) ( 0.3325, 0.1031) ( 0.4103, 0.0000) ( 0.3395, 0.1071) -25.6078: ( 0.2086, -0.2820) ( -0.2279, 0.1002) ( -0.0408, 0.1730) ( -0.2119, 0.0452) ( 0.7837, 0.0000) ( 0.2891, -0.0968) ( 0.0308, 0.0167) ( 0.1575, -0.0571) -20.0954: ( -0.1571, 0.3130) ( -0.1422, 0.2921) ( 0.4584, 0.0000) ( -0.0784, -0.3509) ( 0.0144, -0.0561) ( 0.3874, -0.0269) ( -0.2803, -0.2544) ( -0.0987, 0.3538) -14.3414: ( 0.1449, 0.1499) ( -0.2769, 0.1959) ( -0.1013, -0.4081) ( 0.4399, 0.0000) ( -0.0142, -0.0629) ( 0.3862, 0.0351) ( -0.0340, 0.3071) ( -0.2272, -0.4118) -8.0307: ( 0.7155, 0.0000) ( -0.2392, -0.1582) ( -0.0306, 0.1654) ( -0.1129, -0.0535) ( -0.2337, -0.3303) ( -0.0769, 0.0636) ( -0.2374, -0.3242) ( -0.1311, -0.0977) 3.4509: ( 0.1308, 0.1034) ( -0.1208, 0.4299) ( 0.3971, 0.0610) ( -0.3312, -0.0319) ( -0.1355, 0.1976) ( -0.2076, 0.0459) ( 0.4861, 0.0000) ( 0.0057, -0.4021) 9.6351: ( -0.0843, 0.1160) ( 0.0634, -0.3235) ( -0.0200, 0.1519) ( -0.4918, 0.2982) ( -0.2135, -0.0788) ( 0.5417, 0.0000) ( 0.1799, 0.2242) ( -0.2975, -0.0110) 13.1740: ( -0.0562, 0.0397) ( 0.0188, 0.4289) ( -0.4585, 0.1444) ( 0.0110, 0.2115) ( -0.2745, -0.0200) ( 0.3300, 0.1646) ( 0.0613, -0.3280) ( 0.4604, 0.0000) Molecular orbitals: E( 0)=-47.2460: +0.38[2sC0]+0.38[2pyC0]+0.37[2pzC0]+0.36[2pxC0]-0.17[2sC1]+0.35[2pyC1]+0.41[2pzC1]+0.36[2pxC1] E( 1)=-25.6078: +0.35[2sC0]-0.25[2pyC0]-0.18[2pzC0]-0.22[2pxC0]+0.78[2sC1]+0.30[2pyC1]+0.04[2pzC1]+0.17[2pxC1] E( 2)=-20.0954: -0.35[2sC0]-0.32[2pyC0]+0.46[2pzC0]-0.36[2pxC0]+0.06[2sC1]+0.39[2pyC1]-0.38[2pzC1]-0.37[2pxC1] E( 3)=-14.3414: +0.21[2sC0]-0.34[2pyC0]-0.42[2pzC0]+0.44[2pxC0]-0.06[2sC1]+0.39[2pyC1]-0.31[2pzC1]-0.47[2pxC1] E( 4)= -8.0307: +0.72[2sC0]-0.29[2pyC0]-0.17[2pzC0]-0.12[2pxC0]-0.40[2sC1]-0.10[2pyC1]-0.40[2pzC1]-0.16[2pxC1] E( 5)= 3.4509: +0.17[2sC0]-0.45[2pyC0]+0.40[2pzC0]-0.33[2pxC0]-0.24[2sC1]-0.21[2pyC1]+0.49[2pzC1]+0.40[2pxC1] E( 6)= 9.6351: -0.14[2sC0]+0.33[2pyC0]-0.15[2pzC0]-0.58[2pxC0]-0.23[2sC1]+0.54[2pyC1]+0.29[2pzC1]-0.30[2pxC1] E( 7)= 13.1740: -0.07[2sC0]+0.43[2pyC0]-0.48[2pzC0]+0.21[2pxC0]-0.28[2sC1]+0.37[2pyC1]+0.33[2pzC1]+0.46[2pxC1] #================================================ # k = (0.466666666666667, 0.5, 0.5): - #================================================ HijR(0.466666666666667,0.5,0.5)= [ -17.45 -6.166 -0.06811 -3.049 -1.579 -5.282 -4.767 -5.282] [ -6.166 -8.928 -4.798 -4.798 5.282 1.138 -8.843 -7.491] [ -0.06811 -4.798 -9.14 -4.798 4.767 -8.843 -0.4483 -8.843] [ -3.049 -4.798 -4.798 -8.928 5.282 -7.491 -8.843 1.138] [ -1.579 5.282 4.767 5.282 -17.45 -6.166 -0.06811 -3.049] [ -5.282 1.138 -8.843 -7.491 -6.166 -8.928 -4.798 -4.798] [ -4.767 -8.843 -0.4483 -8.843 -0.06811 -4.798 -9.14 -4.798] [ -5.282 -7.491 -8.843 1.138 -3.049 -4.798 -4.798 -8.928] HijI(0.466666666666667,0.5,0.5)= [ 0 0 0.648 0 0.7428 5.563 6.198 5.563] [ 0 0 -0.5043 0.5043 -5.563 0.1894 7.784 9.161] [ -0.648 0.5043 0 -0.5043 -6.198 7.784 -1.238 7.784] [ 0 -0.5043 0.5043 0 -5.563 9.161 7.784 0.1894] [ -0.7428 5.563 6.198 5.563 0 0 0.648 0] [ -5.563 -0.1894 -7.784 -9.161 0 0 -0.5043 0.5043] [ -6.198 -7.784 1.238 -7.784 -0.648 0.5043 0 -0.5043] [ -5.563 -9.161 -7.784 -0.1894 0 -0.5043 0.5043 0] E (eV): Cij 0:C2s 0:C2py 0:C2pz 0:C2px 1:C2s 1:C2py 1:C2pz 1:C2px -48.2462: ( 0.2715, -0.2798) ( 0.2928, -0.2707) ( 0.2808, -0.1905) ( 0.2712, -0.2476) ( -0.1441, -0.0448) ( 0.3500, 0.0369) ( 0.3939, 0.0000) ( 0.3683, 0.0391) -26.2239: ( 0.2477, -0.2755) ( -0.1643, 0.1209) ( -0.0934, 0.1378) ( -0.1546, 0.1018) ( 0.8058, 0.0000) ( 0.2849, -0.0305) ( 0.0381, 0.0065) ( 0.1610, -0.0186) -18.5367: ( -0.2970, 0.1685) ( -0.2643, 0.2157) ( 0.5288, 0.0000) ( 0.0280, -0.2783) ( 0.0488, 0.0012) ( 0.4408, 0.1110) ( -0.2325, -0.2735) ( -0.0844, 0.2533) -16.0660: ( -0.1393, -0.0624) ( 0.0427, -0.3007) ( 0.3725, -0.0095) ( -0.2919, 0.4251) ( 0.0161, 0.0329) ( -0.2436, 0.2473) ( -0.2702, -0.1273) ( 0.5183, 0.0000) -8.1046: ( 0.7330, 0.0000) ( -0.2825, -0.0541) ( 0.0521, 0.0563) ( -0.1139, -0.0113) ( -0.2612, -0.2896) ( 0.0088, 0.0669) ( -0.2834, -0.3051) ( -0.1262, -0.1225) 6.7674: ( 0.0617, 0.0176) ( -0.0724, 0.5116) ( 0.3313, -0.0516) ( -0.3548, -0.0014) ( -0.0957, 0.1121) ( -0.1611, 0.1464) ( 0.5068, 0.0000) ( -0.0017, -0.4058) 9.1355: ( 0.0503, -0.0451) ( -0.1629, 0.4154) ( -0.1399, -0.1394) ( 0.5128, 0.0000) ( 0.0364, 0.0970) ( -0.3699, -0.0593) ( -0.0051, -0.4077) ( 0.3935, 0.1490) 12.3915: ( -0.1014, 0.1206) ( 0.0367, 0.2017) ( -0.3889, 0.3608) ( -0.1181, 0.2661) ( -0.3706, 0.0488) ( 0.5240, 0.0000) ( 0.0543, -0.1606) ( 0.3461, -0.0644) Molecular orbitals: E( 0)=-48.2462: +0.39[2sC0]+0.40[2pyC0]+0.34[2pzC0]+0.37[2pxC0]-0.15[2sC1]+0.35[2pyC1]+0.39[2pzC1]+0.37[2pxC1] E( 1)=-26.2239: +0.37[2sC0]-0.20[2pyC0]-0.17[2pzC0]-0.19[2pxC0]+0.81[2sC1]+0.29[2pyC1]+0.04[2pzC1]+0.16[2pxC1] E( 2)=-18.5367: -0.34[2sC0]-0.34[2pyC0]+0.53[2pzC0]+0.28[2pxC0]+0.05[2sC1]+0.45[2pyC1]-0.36[2pzC1]-0.27[2pxC1] E( 3)=-16.0660: -0.15[2sC0]+0.30[2pyC0]+0.37[2pzC0]-0.52[2pxC0]+0.04[2sC1]-0.35[2pyC1]-0.30[2pzC1]+0.52[2pxC1] E( 4)= -8.1046: +0.73[2sC0]-0.29[2pyC0]+0.08[2pzC0]-0.11[2pxC0]-0.39[2sC1]+0.07[2pyC1]-0.42[2pzC1]-0.18[2pxC1] E( 5)= 6.7674: +0.06[2sC0]-0.52[2pyC0]+0.34[2pzC0]-0.35[2pxC0]-0.15[2sC1]-0.22[2pyC1]+0.51[2pzC1]-0.41[2pxC1] E( 6)= 9.1355: +0.07[2sC0]-0.45[2pyC0]-0.20[2pzC0]+0.51[2pxC0]+0.10[2sC1]-0.37[2pyC1]-0.41[2pzC1]+0.42[2pxC1] E( 7)= 12.3915: -0.16[2sC0]+0.20[2pyC0]-0.53[2pzC0]-0.29[2pxC0]-0.37[2sC1]+0.52[2pyC1]+0.17[2pzC1]+0.35[2pxC1] #================================================ # k = (0.533333333333333, 0.5, 0.5): - #================================================ HijR(0.533333333333333,0.5,0.5)= [ -17.45 -6.166 -0.06811 -3.049 -0.7428 -5.563 -6.198 -5.563] [ -6.166 -8.928 -4.798 -4.798 5.563 -0.1894 -7.784 -9.161] [ -0.06811 -4.798 -9.14 -4.798 6.198 -7.784 1.238 -7.784] [ -3.049 -4.798 -4.798 -8.928 5.563 -9.161 -7.784 -0.1894] [ -0.7428 5.563 6.198 5.563 -17.45 -6.166 -0.06811 -3.049] [ -5.563 -0.1894 -7.784 -9.161 -6.166 -8.928 -4.798 -4.798] [ -6.198 -7.784 1.238 -7.784 -0.06811 -4.798 -9.14 -4.798] [ -5.563 -9.161 -7.784 -0.1894 -3.049 -4.798 -4.798 -8.928] HijI(0.533333333333333,0.5,0.5)= [ 0 0 -0.648 0 1.579 5.282 4.767 5.282] [ 0 0 0.5043 -0.5043 -5.282 -1.138 8.843 7.491] [ 0.648 -0.5043 0 0.5043 -4.767 8.843 0.4483 8.843] [ 0 0.5043 -0.5043 0 -5.282 7.491 8.843 -1.138] [ -1.579 5.282 4.767 5.282 0 0 -0.648 0] [ -5.282 1.138 -8.843 -7.491 0 0 0.5043 -0.5043] [ -4.767 -8.843 -0.4483 -8.843 0.648 -0.5043 0 0.5043] [ -5.282 -7.491 -8.843 1.138 0 0.5043 -0.5043 0] E (eV): Cij 0:C2s 0:C2py 0:C2pz 0:C2px 1:C2s 1:C2py 1:C2pz 1:C2px -48.2462: ( 0.2798, -0.2715) ( 0.2707, -0.2928) ( 0.1905, -0.2808) ( 0.2476, -0.2712) ( -0.1441, 0.0448) ( 0.3500, -0.0369) ( 0.3939, 0.0000) ( 0.3683, -0.0391) -26.2239: ( 0.2755, -0.2477) ( -0.1209, 0.1643) ( -0.1378, 0.0934) ( -0.1018, 0.1546) ( 0.8058, 0.0000) ( 0.2849, 0.0305) ( 0.0381, -0.0065) ( 0.1610, 0.0186) -18.5367: ( -0.2970, -0.1685) ( -0.2643, -0.2157) ( 0.5288, 0.0000) ( 0.0280, 0.2783) ( 0.0012, 0.0488) ( 0.1110, 0.4408) ( -0.2735, -0.2325) ( 0.2533, -0.0844) -16.0660: ( 0.0624, 0.1393) ( 0.3007, -0.0427) ( 0.0095, -0.3725) ( -0.4251, 0.2919) ( 0.0161, -0.0329) ( -0.2436, -0.2473) ( -0.2702, 0.1273) ( 0.5183, 0.0000) -8.1046: ( 0.7330, 0.0000) ( -0.2825, 0.0541) ( 0.0521, -0.0563) ( -0.1139, 0.0113) ( -0.2896, -0.2612) ( 0.0669, 0.0088) ( -0.3051, -0.2834) ( -0.1225, -0.1262) 6.7674: ( -0.0176, -0.0617) ( -0.5116, 0.0724) ( 0.0516, -0.3313) ( 0.0014, 0.3548) ( -0.0957, -0.1121) ( -0.1611, -0.1464) ( 0.5068, 0.0000) ( -0.0017, 0.4058) 9.1355: ( 0.0503, 0.0451) ( -0.1629, -0.4154) ( -0.1399, 0.1394) ( 0.5128, 0.0000) ( 0.0970, 0.0364) ( -0.0593, -0.3699) ( -0.4077, -0.0051) ( 0.1490, 0.3935) 12.3915: ( -0.1206, 0.1014) ( -0.2017, -0.0367) ( -0.3608, 0.3889) ( -0.2661, 0.1181) ( -0.3706, -0.0488) ( 0.5240, 0.0000) ( 0.0543, 0.1606) ( 0.3461, 0.0644) Molecular orbitals: E( 0)=-48.2462: +0.39[2sC0]+0.40[2pyC0]+0.34[2pzC0]+0.37[2pxC0]-0.15[2sC1]+0.35[2pyC1]+0.39[2pzC1]+0.37[2pxC1] E( 1)=-26.2239: +0.37[2sC0]-0.20[2pyC0]-0.17[2pzC0]-0.19[2pxC0]+0.81[2sC1]+0.29[2pyC1]+0.04[2pzC1]+0.16[2pxC1] E( 2)=-18.5367: -0.34[2sC0]-0.34[2pyC0]+0.53[2pzC0]+0.28[2pxC0]+0.05[2sC1]+0.45[2pyC1]-0.36[2pzC1]+0.27[2pxC1] E( 3)=-16.0660: +0.15[2sC0]+0.30[2pyC0]+0.37[2pzC0]-0.52[2pxC0]+0.04[2sC1]-0.35[2pyC1]-0.30[2pzC1]+0.52[2pxC1] E( 4)= -8.1046: +0.73[2sC0]-0.29[2pyC0]+0.08[2pzC0]-0.11[2pxC0]-0.39[2sC1]+0.07[2pyC1]-0.42[2pzC1]-0.18[2pxC1] E( 5)= 6.7674: -0.06[2sC0]-0.52[2pyC0]+0.34[2pzC0]+0.35[2pxC0]-0.15[2sC1]-0.22[2pyC1]+0.51[2pzC1]-0.41[2pxC1] E( 6)= 9.1355: +0.07[2sC0]-0.45[2pyC0]-0.20[2pzC0]+0.51[2pxC0]+0.10[2sC1]-0.37[2pyC1]-0.41[2pzC1]+0.42[2pxC1] E( 7)= 12.3915: -0.16[2sC0]-0.20[2pyC0]-0.53[2pzC0]-0.29[2pxC0]-0.37[2sC1]+0.52[2pyC1]+0.17[2pzC1]+0.35[2pxC1] #================================================ # k = (0.6, 0.5, 0.5): - #================================================ HijR(0.6,0.5,0.5)= [ -16.88 -5.638 -0.5953 -2.522 -0.06631 -5.336 -7.578 -5.336] [ -5.638 -8.599 -4.388 -4.388 5.336 -1.156 -6.392 -10.43] [ -0.5953 -4.388 -10.45 -4.388 7.578 -6.392 2.39 -6.392] [ -2.522 -4.388 -4.388 -8.599 5.336 -10.43 -6.392 -1.156] [ -0.06631 5.336 7.578 5.336 -16.88 -5.638 -0.5953 -2.522] [ -5.336 -1.156 -6.392 -10.43 -5.638 -8.599 -4.388 -4.388] [ -7.578 -6.392 2.39 -6.392 -0.5953 -4.388 -10.45 -4.388] [ -5.336 -10.43 -6.392 -1.156 -2.522 -4.388 -4.388 -8.599] HijI(0.6,0.5,0.5)= [ 0 0 -1.832 0 2.411 4.586 3.391 4.586] [ 0 0 1.426 -1.426 -4.586 -2.557 9.408 5.61] [ 1.832 -1.426 0 1.426 -3.391 9.408 2.324 9.408] [ 0 1.426 -1.426 0 -4.586 5.61 9.408 -2.557] [ -2.411 4.586 3.391 4.586 0 0 -1.832 0] [ -4.586 2.557 -9.408 -5.61 0 0 1.426 -1.426] [ -3.391 -9.408 -2.324 -9.408 1.832 -1.426 0 1.426] [ -4.586 -5.61 -9.408 2.557 0 1.426 -1.426 0] E (eV): Cij 0:C2s 0:C2py 0:C2pz 0:C2px 1:C2s 1:C2py 1:C2pz 1:C2px -47.2460: ( 0.2840, -0.2551) ( 0.2346, -0.2962) ( 0.0935, -0.3585) ( 0.2178, -0.2843) ( -0.1117, 0.1314) ( 0.3325, -0.1031) ( 0.4103, 0.0000) ( 0.3395, -0.1071) -25.6078: ( 0.2820, -0.2086) ( -0.1002, 0.2279) ( -0.1730, 0.0408) ( -0.0452, 0.2119) ( 0.7837, 0.0000) ( 0.2891, 0.0968) ( 0.0308, -0.0167) ( 0.1575, 0.0571) -20.0954: ( -0.1571, -0.3130) ( -0.1422, -0.2921) ( 0.4584, 0.0000) ( -0.0784, 0.3509) ( -0.0561, 0.0144) ( -0.0269, 0.3874) ( -0.2544, -0.2803) ( 0.3538, -0.0987) -14.3414: ( 0.1449, -0.1499) ( -0.2769, -0.1959) ( -0.1013, 0.4081) ( 0.4399, 0.0000) ( -0.0629, -0.0142) ( 0.0351, 0.3862) ( 0.3071, -0.0340) ( -0.4118, -0.2272) -8.0307: ( 0.7155, 0.0000) ( -0.2392, 0.1582) ( -0.0306, -0.1654) ( -0.1129, 0.0535) ( -0.3303, -0.2337) ( 0.0636, -0.0769) ( -0.3242, -0.2374) ( -0.0977, -0.1311) 3.4509: ( -0.1034, -0.1308) ( -0.4299, 0.1208) ( -0.0610, -0.3971) ( 0.0319, 0.3312) ( -0.1355, -0.1976) ( -0.2076, -0.0459) ( 0.4861, 0.0000) ( 0.0057, 0.4021) 9.6351: ( -0.1160, 0.0843) ( 0.3235, -0.0634) ( -0.1519, 0.0200) ( -0.2982, 0.4918) ( -0.2135, 0.0788) ( 0.5417, 0.0000) ( 0.1799, -0.2242) ( -0.2975, 0.0110) 13.1740: ( -0.0397, 0.0562) ( -0.4289, -0.0188) ( -0.1444, 0.4585) ( -0.2115, -0.0110) ( -0.2745, 0.0200) ( 0.3300, -0.1646) ( 0.0613, 0.3280) ( 0.4604, 0.0000) Molecular orbitals: E( 0)=-47.2460: +0.38[2sC0]+0.38[2pyC0]+0.37[2pzC0]+0.36[2pxC0]-0.17[2sC1]+0.35[2pyC1]+0.41[2pzC1]+0.36[2pxC1] E( 1)=-25.6078: +0.35[2sC0]-0.25[2pyC0]-0.18[2pzC0]-0.22[2pxC0]+0.78[2sC1]+0.30[2pyC1]+0.04[2pzC1]+0.17[2pxC1] E( 2)=-20.0954: -0.35[2sC0]-0.32[2pyC0]+0.46[2pzC0]-0.36[2pxC0]-0.06[2sC1]-0.39[2pyC1]-0.38[2pzC1]+0.37[2pxC1] E( 3)=-14.3414: +0.21[2sC0]-0.34[2pyC0]-0.42[2pzC0]+0.44[2pxC0]-0.06[2sC1]+0.39[2pyC1]+0.31[2pzC1]-0.47[2pxC1] E( 4)= -8.0307: +0.72[2sC0]-0.29[2pyC0]-0.17[2pzC0]-0.12[2pxC0]-0.40[2sC1]+0.10[2pyC1]-0.40[2pzC1]-0.16[2pxC1] E( 5)= 3.4509: -0.17[2sC0]-0.45[2pyC0]-0.40[2pzC0]+0.33[2pxC0]-0.24[2sC1]-0.21[2pyC1]+0.49[2pzC1]+0.40[2pxC1] E( 6)= 9.6351: -0.14[2sC0]+0.33[2pyC0]-0.15[2pzC0]-0.58[2pxC0]-0.23[2sC1]+0.54[2pyC1]+0.29[2pzC1]-0.30[2pxC1] E( 7)= 13.1740: -0.07[2sC0]-0.43[2pyC0]-0.48[2pzC0]-0.21[2pxC0]-0.28[2sC1]+0.37[2pyC1]+0.33[2pzC1]+0.46[2pxC1] #================================================ # k = (0.666666666666667, 0.5, 0.5): - #================================================ HijR(0.666666666666667,0.5,0.5)= [ -15.84 -4.675 -1.558 -1.558 0.3521 -4.613 -8.816 -4.613] [ -4.675 -8 -3.638 -3.638 4.613 -1.617 -4.845 -11.2] [ -1.558 -3.638 -12.85 -3.638 8.816 -4.845 2.827 -4.845] [ -1.558 -3.638 -3.638 -8 4.613 -11.2 -4.845 -1.617] [ 0.3521 4.613 8.816 4.613 -15.84 -4.675 -1.558 -1.558] [ -4.613 -1.617 -4.845 -11.2 -4.675 -8 -3.638 -3.638] [ -8.816 -4.845 2.827 -4.845 -1.558 -3.638 -12.85 -3.638] [ -4.613 -11.2 -4.845 -1.617 -1.558 -3.638 -3.638 -8] HijI(0.666666666666667,0.5,0.5)= [ 0 0 -2.699 0 3.049 3.64 2.18 3.64] [ 0 0 2.101 -2.101 -3.64 -3.742 9.355 3.76] [ 2.699 -2.101 0 2.101 -2.18 9.355 3.956 9.355] [ 0 2.101 -2.101 0 -3.64 3.76 9.355 -3.742] [ -3.049 3.64 2.18 3.64 0 0 -2.699 0] [ -3.64 3.742 -9.355 -3.76 0 0 2.101 -2.101] [ -2.18 -9.355 -3.956 -9.355 2.699 -2.101 0 2.101] [ -3.64 -3.76 -9.355 3.742 0 2.101 -2.101 0] E (eV): Cij 0:C2s 0:C2py 0:C2pz 0:C2px 1:C2s 1:C2py 1:C2pz 1:C2px -45.4291: ( 0.2875, -0.2293) ( 0.1888, -0.2777) ( 0.0008, -0.4240) ( 0.1841, -0.2814) ( -0.0522, 0.2090) ( 0.3004, -0.1483) ( 0.4413, 0.0000) ( 0.2896, -0.1475) -24.4769: ( 0.2349, -0.1786) ( -0.1132, 0.3026) ( -0.1836, -0.0410) ( 0.0321, 0.2909) ( 0.7249, 0.0000) ( 0.3117, 0.1816) ( -0.0154, -0.0201) ( 0.1573, 0.0808) -21.4187: ( 0.3743, 0.1615) ( 0.2699, 0.1113) ( -0.2151, 0.3649) ( -0.2278, -0.2522) ( 0.1342, -0.0686) ( -0.2330, -0.2023) ( 0.4217, 0.0000) ( -0.1158, 0.3801) -13.3567: ( -0.1721, 0.1487) ( 0.4108, 0.0285) ( -0.2141, -0.3143) ( -0.3366, 0.1954) ( 0.0898, 0.0683) ( -0.2690, -0.2629) ( -0.2401, 0.2242) ( 0.4695, 0.0000) -7.6201: ( 0.6839, 0.0000) ( -0.1293, 0.2228) ( -0.2261, -0.1868) ( -0.0702, 0.1223) ( -0.3890, -0.1715) ( -0.0184, -0.1200) ( -0.3328, -0.1400) ( -0.0609, -0.1744) 0.3972: ( -0.2030, -0.1634) ( -0.3109, 0.1776) ( -0.2137, -0.3591) ( 0.1153, 0.3171) ( -0.2424, -0.2165) ( -0.2608, 0.0470) ( 0.4602, 0.0000) ( 0.0415, 0.3551) 9.0888: ( -0.1384, 0.0687) ( 0.2277, -0.0817) ( -0.1595, 0.0861) ( -0.4186, 0.4237) ( -0.2621, 0.0534) ( 0.5992, 0.0000) ( 0.1957, -0.0852) ( -0.2319, 0.0084) 13.4284: ( 0.0030, 0.0145) ( 0.5244, 0.0000) ( 0.0785, -0.4013) ( 0.1870, 0.1038) ( 0.1861, -0.0145) ( -0.2206, 0.1682) ( -0.0399, -0.3598) ( -0.5186, 0.0015) Molecular orbitals: E( 0)=-45.4291: +0.37[2sC0]+0.34[2pyC0]+0.42[2pzC0]+0.34[2pxC0]-0.22[2sC1]+0.34[2pyC1]+0.44[2pzC1]+0.33[2pxC1] E( 1)=-24.4769: +0.30[2sC0]-0.32[2pyC0]-0.19[2pzC0]+0.29[2pxC0]+0.72[2sC1]+0.36[2pyC1]-0.03[2pzC1]+0.18[2pxC1] E( 2)=-21.4187: +0.41[2sC0]+0.29[2pyC0]-0.42[2pzC0]-0.34[2pxC0]+0.15[2sC1]-0.31[2pyC1]+0.42[2pzC1]-0.40[2pxC1] E( 3)=-13.3567: -0.23[2sC0]+0.41[2pyC0]-0.38[2pzC0]-0.39[2pxC0]+0.11[2sC1]-0.38[2pyC1]-0.33[2pzC1]+0.47[2pxC1] E( 4)= -7.6201: +0.68[2sC0]-0.26[2pyC0]-0.29[2pzC0]-0.14[2pxC0]-0.43[2sC1]-0.12[2pyC1]-0.36[2pzC1]-0.18[2pxC1] E( 5)= 0.3972: -0.26[2sC0]-0.36[2pyC0]-0.42[2pzC0]+0.34[2pxC0]-0.32[2sC1]-0.26[2pyC1]+0.46[2pzC1]+0.36[2pxC1] E( 6)= 9.0888: -0.15[2sC0]+0.24[2pyC0]-0.18[2pzC0]-0.60[2pxC0]-0.27[2sC1]+0.60[2pyC1]+0.21[2pzC1]-0.23[2pxC1] E( 7)= 13.4284: +0.01[2sC0]+0.52[2pyC0]+0.41[2pzC0]+0.21[2pxC0]+0.19[2sC1]-0.28[2pyC1]-0.36[2pzC1]-0.52[2pxC1] #================================================ # k = (0.733333333333333, 0.5, 0.5): - #================================================ HijR(0.733333333333333,0.5,0.5)= [ -14.52 -3.443 -2.791 -0.3258 0.4951 -3.516 -9.849 -3.516] [ -3.443 -7.232 -2.679 -2.679 3.516 -1.575 -3.317 -11.5] [ -2.791 -2.679 -15.92 -2.679 9.849 -3.317 2.577 -3.317] [ -0.3258 -2.679 -2.679 -7.232 3.516 -11.5 -3.317 -1.575] [ 0.4951 3.516 9.849 3.516 -14.52 -3.443 -2.791 -0.3258] [ -3.516 -1.575 -3.317 -11.5 -3.443 -7.232 -2.679 -2.679] [ -9.849 -3.317 2.577 -3.317 -2.791 -2.679 -15.92 -2.679] [ -3.516 -11.5 -3.317 -1.575 -0.3258 -2.679 -2.679 -7.232] HijI(0.733333333333333,0.5,0.5)= [ 0 0 -3.1 0 3.32 2.629 1.217 2.629] [ 0 0 2.412 -2.412 -2.629 -4.389 8.615 2.17] [ 3.1 -2.412 0 2.412 -1.217 8.615 4.936 8.615] [ 0 2.412 -2.412 0 -2.629 2.17 8.615 -4.389] [ -3.32 2.629 1.217 2.629 0 0 -3.1 0] [ -2.629 4.389 -8.615 -2.17 0 0 2.412 -2.412] [ -1.217 -8.615 -4.936 -8.615 3.1 -2.412 0 2.412] [ -2.629 -2.17 -8.615 4.389 0 2.412 -2.412 0] E (eV): Cij 0:C2s 0:C2py 0:C2pz 0:C2px 1:C2s 1:C2py 1:C2pz 1:C2px -43.1056: ( 0.2915, -0.1979) ( 0.1365, -0.2385) ( -0.0729, -0.4811) ( 0.1474, -0.2568) ( 0.0228, 0.2720) ( 0.2571, -0.1628) ( 0.4826, 0.0000) ( 0.2296, -0.1520) -23.5771: ( -0.2113, -0.1512) ( -0.0194, 0.3238) ( -0.2552, -0.1958) ( 0.3972, 0.2012) ( 0.3612, -0.1844) ( 0.4646, 0.0000) ( -0.2745, 0.1679) ( 0.0795, -0.1881) -21.9928: ( 0.4001, 0.1617) ( 0.0422, 0.3309) ( -0.2484, 0.2165) ( -0.1309, 0.0220) ( 0.5317, 0.0000) ( 0.0045, 0.0506) ( 0.3521, 0.0697) ( -0.0655, 0.3973) -13.7686: ( -0.1614, 0.0975) ( 0.4766, -0.0249) ( -0.2840, -0.1586) ( -0.3179, 0.1857) ( 0.0977, 0.1657) ( -0.3353, -0.1359) ( -0.2082, 0.2321) ( 0.4798, 0.0000) -6.7122: ( 0.6796, 0.0000) ( -0.0139, 0.2133) ( -0.3658, -0.0099) ( 0.0116, 0.1107) ( -0.4166, -0.0253) ( -0.0407, -0.0647) ( -0.3210, -0.0625) ( -0.0636, -0.2349) -1.4142: ( -0.2649, -0.1645) ( -0.1688, 0.1940) ( -0.3678, -0.1729) ( 0.2225, 0.2655) ( -0.4117, -0.1227) ( -0.2708, 0.1721) ( 0.4290, 0.0000) ( 0.0636, 0.2755) 8.1451: ( 0.1395, 0.0480) ( -0.1914, -0.0118) ( 0.1781, -0.0015) ( 0.6127, 0.0000) ( 0.2361, 0.1202) ( -0.5247, -0.3490) ( -0.1454, -0.0983) ( 0.1668, 0.0923) 12.6215: ( -0.0161, 0.0740) ( 0.5759, 0.0000) ( 0.0459, -0.3353) ( 0.1656, 0.1603) ( 0.1111, -0.0072) ( -0.1664, 0.1565) ( -0.0108, -0.3400) ( -0.5608, -0.0079) Molecular orbitals: E( 0)=-43.1056: +0.35[2sC0]+0.27[2pyC0]-0.49[2pzC0]+0.30[2pxC0]+0.27[2sC1]+0.30[2pyC1]+0.48[2pzC1]+0.28[2pxC1] E( 1)=-23.5771: -0.26[2sC0]-0.32[2pyC0]-0.32[2pzC0]+0.45[2pxC0]+0.41[2sC1]+0.46[2pyC1]-0.32[2pzC1]+0.20[2pxC1] E( 2)=-21.9928: +0.43[2sC0]+0.33[2pyC0]-0.33[2pzC0]-0.13[2pxC0]+0.53[2sC1]+0.05[2pyC1]+0.36[2pzC1]-0.40[2pxC1] E( 3)=-13.7686: -0.19[2sC0]+0.48[2pyC0]-0.33[2pzC0]-0.37[2pxC0]+0.19[2sC1]-0.36[2pyC1]-0.31[2pzC1]+0.48[2pxC1] E( 4)= -6.7122: +0.68[2sC0]-0.21[2pyC0]-0.37[2pzC0]+0.11[2pxC0]-0.42[2sC1]-0.08[2pyC1]-0.33[2pzC1]-0.24[2pxC1] E( 5)= -1.4142: -0.31[2sC0]-0.26[2pyC0]-0.41[2pzC0]+0.35[2pxC0]-0.43[2sC1]-0.32[2pyC1]+0.43[2pzC1]+0.28[2pxC1] E( 6)= 8.1451: +0.15[2sC0]-0.19[2pyC0]+0.18[2pzC0]+0.61[2pxC0]+0.26[2sC1]-0.63[2pyC1]-0.18[2pzC1]+0.19[2pxC1] E( 7)= 12.6215: -0.08[2sC0]+0.58[2pyC0]+0.34[2pzC0]+0.23[2pxC0]+0.11[2sC1]-0.23[2pyC1]-0.34[2pzC1]-0.56[2pxC1] #================================================ # k = (0.8, 0.5, 0.5): - #================================================ HijR(0.8,0.5,0.5)= [ -13.13 -2.154 -4.08 0.9632 0.4215 -2.26 -10.65 -2.26] [ -2.154 -6.43 -1.676 -1.676 2.26 -1.168 -1.96 -11.43] [ -4.08 -1.676 -19.13 -1.676 10.65 -1.96 1.848 -1.96] [ 0.9632 -1.676 -1.676 -6.43 2.26 -11.43 -1.96 -1.168] [ 0.4215 2.26 10.65 2.26 -13.13 -2.154 -4.08 0.9632] [ -2.26 -1.168 -1.96 -11.43 -2.154 -6.43 -1.676 -1.676] [ -10.65 -1.96 1.848 -1.96 -4.08 -1.676 -19.13 -1.676] [ -2.26 -11.43 -1.96 -1.168 0.9632 -1.676 -1.676 -6.43] HijI(0.8,0.5,0.5)= [ 0 0 -2.964 0 3.115 1.711 0.5499 1.711] [ 0 0 2.307 -2.307 -1.711 -4.296 7.194 1.005] [ 2.964 -2.307 0 2.307 -0.5499 7.194 4.987 7.194] [ 0 2.307 -2.307 0 -1.711 1.005 7.194 -4.296] [ -3.115 1.711 0.5499 1.711 0 0 -2.964 0] [ -1.711 4.296 -7.194 -1.005 0 0 2.307 -2.307] [ -0.5499 -7.194 -4.987 -7.194 2.964 -2.307 0 2.307] [ -1.711 -1.005 -7.194 4.296 0 2.307 -2.307 0] E (eV): Cij 0:C2s 0:C2py 0:C2pz 0:C2px 1:C2s 1:C2py 1:C2pz 1:C2px -40.5839: ( 0.2958, -0.1700) ( 0.0821, -0.1853) ( -0.1123, -0.5322) ( 0.1071, -0.2080) ( 0.0959, 0.3154) ( 0.2037, -0.1442) ( 0.5266, 0.0000) ( 0.1676, -0.1249) -24.8989: ( 0.3128, 0.2428) ( 0.1319, -0.1303) ( 0.0959, 0.4442) ( -0.2451, -0.2748) ( -0.0450, -0.1548) ( -0.3024, -0.1596) ( 0.5131, 0.0000) ( -0.1363, 0.2049) -20.3743: ( 0.2735, 0.0457) ( -0.1157, 0.4469) ( -0.1765, 0.0414) ( -0.0069, 0.2877) ( 0.5578, 0.0000) ( 0.1447, 0.2870) ( 0.1705, 0.0513) ( -0.0081, 0.3848) -14.8006: ( -0.0582, 0.0831) ( 0.4815, -0.0871) ( -0.2770, -0.0432) ( -0.3487, 0.2153) ( 0.1122, 0.1860) ( -0.3833, 0.0171) ( -0.1324, 0.1930) ( 0.5045, 0.0000) -5.7692: ( 0.7084, 0.0000) ( 0.0383, 0.1937) ( -0.3216, 0.1719) ( 0.0289, 0.0260) ( -0.3373, 0.1539) ( 0.0627, -0.0411) ( -0.3301, -0.0616) ( -0.0701, -0.2528) -1.9266: ( 0.2199, 0.2331) ( 0.0974, -0.1560) ( 0.4005, -0.0242) ( -0.2269, -0.2108) ( 0.5641, 0.0000) ( 0.2251, -0.2063) ( -0.3871, -0.0679) ( -0.0050, -0.2018) 7.1554: ( 0.1330, 0.0452) ( -0.1554, 0.0615) ( 0.1401, -0.0392) ( 0.6330, 0.0000) ( 0.2125, 0.0714) ( -0.6155, -0.2409) ( -0.1043, -0.0918) ( 0.1526, 0.0264) 10.9584: ( -0.0217, 0.1221) ( 0.6093, 0.0000) ( 0.0114, -0.2663) ( 0.1444, 0.1999) ( 0.0325, -0.0041) ( -0.1300, 0.1329) ( 0.0124, -0.2937) ( -0.5996, -0.0050) Molecular orbitals: E( 0)=-40.5839: +0.34[2sC0]+0.20[2pyC0]-0.54[2pzC0]+0.23[2pxC0]+0.33[2sC1]+0.25[2pyC1]+0.53[2pzC1]+0.21[2pxC1] E( 1)=-24.8989: +0.40[2sC0]+0.19[2pyC0]+0.45[2pzC0]-0.37[2pxC0]-0.16[2sC1]-0.34[2pyC1]+0.51[2pzC1]-0.25[2pxC1] E( 2)=-20.3743: +0.28[2sC0]-0.46[2pyC0]-0.18[2pzC0]-0.29[2pxC0]+0.56[2sC1]+0.32[2pyC1]+0.18[2pzC1]-0.38[2pxC1] E( 3)=-14.8006: -0.10[2sC0]+0.49[2pyC0]-0.28[2pzC0]-0.41[2pxC0]+0.22[2sC1]-0.38[2pyC1]-0.23[2pzC1]+0.50[2pxC1] E( 4)= -5.7692: +0.71[2sC0]+0.20[2pyC0]-0.36[2pzC0]+0.04[2pxC0]-0.37[2sC1]+0.07[2pyC1]-0.34[2pzC1]-0.26[2pxC1] E( 5)= -1.9266: +0.32[2sC0]+0.18[2pyC0]+0.40[2pzC0]-0.31[2pxC0]+0.56[2sC1]+0.31[2pyC1]-0.39[2pzC1]-0.20[2pxC1] E( 6)= 7.1554: +0.14[2sC0]-0.17[2pyC0]+0.15[2pzC0]+0.63[2pxC0]+0.22[2sC1]-0.66[2pyC1]-0.14[2pzC1]+0.15[2pxC1] E( 7)= 10.9584: -0.12[2sC0]+0.61[2pyC0]+0.27[2pzC0]+0.25[2pxC0]+0.03[2sC1]-0.19[2pyC1]+0.29[2pzC1]-0.60[2pxC1] #================================================ # k = (0.866666666666667, 0.5, 0.5): - #================================================ HijR(0.866666666666667,0.5,0.5)= [ -11.92 -1.031 -5.202 2.086 0.2394 -1.104 -11.21 -1.104] [ -1.031 -5.731 -0.8025 -0.8025 1.104 -0.6209 -0.9014 -11.18] [ -5.202 -0.8025 -21.93 -0.8025 11.21 -0.9014 0.9649 -0.9014] [ 2.086 -0.8025 -0.8025 -5.731 1.104 -11.18 -0.9014 -0.6209] [ 0.2394 1.104 11.21 1.104 -11.92 -1.031 -5.202 2.086] [ -1.104 -0.6209 -0.9014 -11.18 -1.031 -5.731 -0.8025 -0.8025] [ -11.21 -0.9014 0.9649 -0.9014 -5.202 -0.8025 -21.93 -0.8025] [ -1.104 -11.18 -0.9014 -0.6209 2.086 -0.8025 -0.8025 -5.731] HijI(0.866666666666667,0.5,0.5)= [ 0 0 -2.316 0 2.42 0.9767 0.1711 0.9767] [ 0 0 1.803 -1.803 -0.9767 -3.42 5.173 0.318] [ 2.316 -1.803 0 1.803 -0.1711 5.173 4.04 5.173] [ 0 1.803 -1.803 0 -0.9767 0.318 5.173 -3.42] [ -2.42 0.9767 0.1711 0.9767 0 0 -2.316 0] [ -0.9767 3.42 -5.173 -0.318 0 0 1.803 -1.803] [ -0.1711 -5.173 -4.04 -5.173 2.316 -1.803 0 1.803] [ -0.9767 -0.318 -5.173 3.42 0 1.803 -1.803 0] E (eV): Cij 0:C2s 0:C2py 0:C2pz 0:C2px 1:C2s 1:C2py 1:C2pz 1:C2px -38.0214: ( 0.3014, -0.1557) ( 0.0336, -0.1275) ( -0.1086, -0.5743) ( 0.0624, -0.1392) ( 0.1501, 0.3371) ( 0.1402, -0.1002) ( 0.5645, 0.0000) ( 0.1056, -0.0833) -27.1391: ( 0.3461, 0.2210) ( 0.0532, -0.0850) ( 0.1061, 0.5142) ( -0.1832, -0.1885) ( 0.0765, -0.2393) ( -0.2082, -0.1022) ( 0.5705, 0.0000) ( -0.1209, 0.1397) -18.3933: ( -0.0583, -0.1537) ( 0.5142, 0.0000) ( 0.0303, 0.0927) ( 0.3300, -0.2025) ( -0.1832, -0.3778) ( 0.3008, -0.2977) ( 0.0284, -0.1227) ( 0.4125, -0.0883) -15.5328: ( 0.0361, 0.0435) ( 0.4574, -0.1008) ( -0.2232, 0.0141) ( -0.3665, 0.2952) ( 0.1154, 0.1249) ( -0.3853, 0.1804) ( -0.0481, 0.1390) ( 0.5239, 0.0000) -4.8743: ( 0.7145, 0.0000) ( 0.0474, 0.1959) ( -0.2415, 0.2444) ( 0.0096, -0.0155) ( -0.1937, 0.2920) ( 0.1634, -0.0596) ( -0.3423, -0.0866) ( -0.0416, -0.2255) -2.0079: ( 0.1095, 0.3473) ( 0.1042, -0.1060) ( 0.3868, -0.0961) ( -0.1242, -0.1778) ( 0.6700, 0.0000) ( 0.1653, -0.1036) ( -0.3143, -0.1836) ( 0.0623, -0.1269) 6.4485: ( 0.1358, 0.0356) ( -0.1214, 0.1291) ( 0.0782, -0.0514) ( 0.6478, 0.0000) ( 0.1431, 0.0151) ( -0.6760, -0.1237) ( -0.0678, -0.0630) ( 0.1272, -0.0521) 8.9009: ( 0.0147, -0.1513) ( -0.6282, -0.0063) ( 0.0210, 0.1926) ( -0.1200, -0.2342) ( 0.0556, 0.0026) ( 0.1053, -0.0688) ( -0.0316, 0.2273) ( 0.6355, 0.0000) Molecular orbitals: E( 0)=-38.0214: +0.34[2sC0]+0.13[2pyC0]-0.58[2pzC0]+0.15[2pxC0]+0.37[2sC1]+0.17[2pyC1]+0.56[2pzC1]+0.13[2pxC1] E( 1)=-27.1391: +0.41[2sC0]+0.10[2pyC0]+0.53[2pzC0]-0.26[2pxC0]+0.25[2sC1]-0.23[2pyC1]+0.57[2pzC1]-0.18[2pxC1] E( 2)=-18.3933: -0.16[2sC0]+0.51[2pyC0]+0.10[2pzC0]+0.39[2pxC0]-0.42[2sC1]+0.42[2pyC1]+0.13[2pzC1]+0.42[2pxC1] E( 3)=-15.5328: +0.06[2sC0]+0.47[2pyC0]-0.22[2pzC0]-0.47[2pxC0]+0.17[2sC1]-0.43[2pyC1]-0.15[2pzC1]+0.52[2pxC1] E( 4)= -4.8743: +0.71[2sC0]+0.20[2pyC0]-0.34[2pzC0]+0.02[2pxC0]-0.35[2sC1]+0.17[2pyC1]-0.35[2pzC1]-0.23[2pxC1] E( 5)= -2.0079: +0.36[2sC0]+0.15[2pyC0]+0.40[2pzC0]-0.22[2pxC0]+0.67[2sC1]+0.20[2pyC1]-0.36[2pzC1]+0.14[2pxC1] E( 6)= 6.4485: +0.14[2sC0]-0.18[2pyC0]+0.09[2pzC0]+0.65[2pxC0]+0.14[2sC1]-0.69[2pyC1]-0.09[2pzC1]+0.14[2pxC1] E( 7)= 8.9009: +0.15[2sC0]-0.63[2pyC0]+0.19[2pzC0]-0.26[2pxC0]+0.06[2sC1]+0.13[2pyC1]-0.23[2pzC1]+0.64[2pxC1] #================================================ # k = (0.933333333333333, 0.5, 0.5): - #================================================ HijR(0.933333333333333,0.5,0.5)= [ -11.1 -0.2695 -5.964 2.847 0.06836 -0.2918 -11.53 -0.2918] [ -0.2695 -5.257 -0.2097 -0.2097 0.2918 -0.1718 -0.2299 -10.93] [ -5.964 -0.2097 -23.82 -0.2097 11.53 -0.2299 0.2645 -0.2299] [ 2.847 -0.2097 -0.2097 -5.257 0.2918 -10.93 -0.2299 -0.1718] [ 0.06836 0.2918 11.53 0.2918 -11.1 -0.2695 -5.964 2.847] [ -0.2918 -0.1718 -0.2299 -10.93 -0.2695 -5.257 -0.2097 -0.2097] [ -11.53 -0.2299 0.2645 -0.2299 -5.964 -0.2097 -23.82 -0.2097] [ -0.2918 -10.93 -0.2299 -0.1718 2.847 -0.2097 -0.2097 -5.257] HijI(0.933333333333333,0.5,0.5)= [ 0 0 -1.268 0 1.323 0.4301 0.02203 0.4301] [ 0 0 0.9866 -0.9866 -0.4301 -1.894 2.706 0.04136] [ 1.268 -0.9866 0 0.9866 -0.02203 2.706 2.257 2.706] [ 0 0.9866 -0.9866 0 -0.4301 0.04136 2.706 -1.894] [ -1.323 0.4301 0.02203 0.4301 0 0 -1.268 0] [ -0.4301 1.894 -2.706 -0.04136 0 0 0.9866 -0.9866] [ -0.02203 -2.706 -2.257 -2.706 1.268 -0.9866 0 0.9866] [ -0.4301 -0.04136 -2.706 1.894 0 0.9866 -0.9866 0] E (eV): Cij 0:C2s 0:C2py 0:C2pz 0:C2px 1:C2s 1:C2py 1:C2pz 1:C2px -35.3932: ( 0.3112, -0.1587) ( 0.0010, -0.0714) ( -0.0660, -0.5997) ( 0.0128, -0.0596) ( 0.1767, 0.3397) ( 0.0665, -0.0449) ( 0.5898, 0.0000) ( 0.0418, -0.0499) -29.8159: ( 0.3421, 0.1970) ( 0.0068, -0.0359) ( 0.0669, 0.5705) ( -0.1098, -0.1064) ( 0.1432, -0.2955) ( -0.1101, -0.0571) ( 0.5949, 0.0000) ( -0.0823, 0.0749) -16.8606: ( -0.0652, -0.0286) ( 0.5251, 0.0000) ( -0.0153, 0.0155) ( 0.2771, -0.3602) ( -0.1707, -0.1701) ( 0.2665, -0.4023) ( 0.0501, -0.0918) ( 0.4568, -0.0407) -15.8557: ( -0.0575, -0.0404) ( -0.3020, -0.3412) ( 0.1255, 0.1068) ( 0.5061, 0.0000) ( -0.0181, -0.0743) ( 0.4606, 0.0347) ( 0.0744, -0.0642) ( -0.3018, -0.4292) -3.8594: ( 0.6773, 0.0000) ( 0.0340, 0.1993) ( -0.1998, 0.2745) ( -0.0026, -0.0094) ( -0.0727, 0.4232) ( 0.2123, -0.0506) ( -0.3398, -0.1205) ( -0.0026, -0.1518) -2.3037: ( 0.0437, 0.4570) ( 0.1338, -0.0562) ( 0.3542, -0.1427) ( -0.0354, -0.1065) ( 0.6871, 0.0000) ( 0.0803, 0.0420) ( -0.2425, -0.2552) ( 0.0527, -0.0522) 6.1473: ( -0.1434, -0.0113) ( 0.0792, -0.2325) ( -0.0216, 0.0481) ( -0.6346, 0.0364) ( -0.0589, 0.0476) ( 0.6781, 0.0000) ( 0.0444, 0.0197) ( -0.0844, 0.1928) 7.0643: ( -0.0002, -0.1483) ( -0.6227, -0.0111) ( 0.0474, 0.1107) ( -0.0902, -0.2922) ( 0.1393, 0.0035) ( 0.0830, 0.0971) ( -0.0417, 0.1401) ( 0.6519, 0.0000) Molecular orbitals: E( 0)=-35.3932: +0.35[2sC0]+0.07[2pyC0]-0.60[2pzC0]+0.06[2pxC0]+0.38[2sC1]+0.08[2pyC1]+0.59[2pzC1]+0.07[2pxC1] E( 1)=-29.8159: +0.39[2sC0]+0.04[2pyC0]+0.57[2pzC0]-0.15[2pxC0]+0.33[2sC1]-0.12[2pyC1]+0.59[2pzC1]-0.11[2pxC1] E( 2)=-16.8606: -0.07[2sC0]+0.53[2pyC0]-0.02[2pzC0]+0.45[2pxC0]-0.24[2sC1]+0.48[2pyC1]+0.10[2pzC1]+0.46[2pxC1] E( 3)=-15.8557: -0.07[2sC0]-0.46[2pyC0]+0.16[2pzC0]+0.51[2pxC0]-0.08[2sC1]+0.46[2pyC1]+0.10[2pzC1]-0.52[2pxC1] E( 4)= -3.8594: +0.68[2sC0]+0.20[2pyC0]-0.34[2pzC0]-0.43[2sC1]+0.22[2pyC1]-0.36[2pzC1]-0.15[2pxC1] E( 5)= -2.3037: +0.46[2sC0]+0.15[2pyC0]+0.38[2pzC0]-0.11[2pxC0]+0.69[2sC1]+0.09[2pyC1]-0.35[2pzC1]+0.07[2pxC1] E( 6)= 6.1473: -0.14[2sC0]+0.25[2pyC0]-0.05[2pzC0]-0.64[2pxC0]-0.08[2sC1]+0.68[2pyC1]+0.05[2pzC1]-0.21[2pxC1] E( 7)= 7.0643: -0.15[2sC0]-0.62[2pyC0]+0.12[2pzC0]-0.31[2pxC0]+0.14[2sC1]+0.13[2pyC1]-0.15[2pzC1]+0.65[2pxC1] #================================================ # k = (1, 0.5, 0.5): - #================================================ HijR(1,0.5,0.5)= [ -10.81 0 -6.234 3.117 0 0 -11.64 0] [ 0 -5.089 0 0 0 0 0 -10.83] [ -6.234 0 -24.49 0 11.64 0 0 0] [ 3.117 0 0 -5.089 0 -10.83 0 0] [ 0 0 11.64 0 -10.81 0 -6.234 3.117] [ 0 0 0 -10.83 0 -5.089 0 0] [ -11.64 0 0 0 -6.234 0 -24.49 0] [ 0 -10.83 0 0 3.117 0 0 -5.089] HijI(1,0.5,0.5)= [ 0 0 0 0 0 0 0 0] [ 0 0 0 0 0 0 0 0] [ 0 0 0 0 0 0 0 0] [ 0 0 0 0 0 0 0 0] [ 0 0 0 0 0 0 0 0] [ 0 0 0 0 0 0 0 0] [ 0 0 0 0 0 0 0 0] [ 0 0 0 0 0 0 0 0] E (eV): Cij 0:C2s 0:C2py 0:C2pz 0:C2px 1:C2s 1:C2py 1:C2pz 1:C2px -32.6372: ( 0.2363, 0.0000) ( -0.0246, 0.0000) ( -0.4868, 0.0000) ( -0.0316, 0.0000) ( 0.4671, 0.0000) ( -0.0124, 0.0000) ( 0.6952, 0.0000) ( -0.0625, 0.0000) -32.6372: ( 0.4673, 0.0000) ( 0.0124, 0.0000) ( 0.6948, 0.0000) ( -0.0625, 0.0000) ( -0.2359, 0.0000) ( -0.0246, 0.0000) ( 0.4874, 0.0000) ( 0.0316, 0.0000) -16.1105: ( -0.0175, 0.0000) ( 0.6771, 0.0000) ( -0.1012, 0.0000) ( 0.1466, -0.0000) ( -0.0823, 0.0000) ( 0.1441, -0.0000) ( 0.0855, -0.0000) ( 0.6889, 0.0000) -16.1105: ( -0.0823, 0.0000) ( -0.1431, -0.0000) ( 0.0853, 0.0000) ( 0.6891, 0.0000) ( 0.0174, 0.0000) ( 0.6774, 0.0000) ( 0.1014, 0.0000) ( -0.1456, -0.0000) -2.9188: ( 0.2671, 0.0000) ( 0.2341, 0.0000) ( 0.3442, 0.0000) ( -0.0160, 0.0000) ( 0.7809, 0.0000) ( 0.0800, 0.0000) ( -0.3697, 0.0000) ( -0.0469, 0.0000) -2.9188: ( 0.7808, 0.0000) ( -0.0802, 0.0000) ( -0.3699, 0.0000) ( -0.0469, 0.0000) ( -0.2675, 0.0000) ( 0.2340, 0.0000) ( -0.3439, 0.0000) ( 0.0161, 0.0000) 6.1824: ( 0.1636, 0.0000) ( 0.3650, 0.0000) ( -0.0729, 0.0000) ( 0.5936, 0.0000) ( -0.1046, 0.0000) ( -0.5706, 0.0000) ( -0.0408, 0.0000) ( -0.3797, 0.0000) 6.1824: ( 0.1047, 0.0000) ( -0.5705, 0.0000) ( 0.0408, 0.0000) ( 0.3798, 0.0000) ( 0.1635, 0.0000) ( -0.3651, 0.0000) ( -0.0729, 0.0000) ( 0.5935, 0.0000) Molecular orbitals: E( 0)=-32.6372: +0.24[2sC0]-0.02[2pyC0]-0.49[2pzC0]-0.03[2pxC0]+0.47[2sC1]-0.01[2pyC1]+0.70[2pzC1]-0.06[2pxC1] E( 1)=-32.6372: +0.47[2sC0]+0.01[2pyC0]+0.69[2pzC0]-0.06[2pxC0]-0.24[2sC1]-0.02[2pyC1]+0.49[2pzC1]+0.03[2pxC1] E( 2)=-16.1105: -0.02[2sC0]+0.68[2pyC0]-0.10[2pzC0]+0.15[2pxC0]-0.08[2sC1]+0.14[2pyC1]+0.09[2pzC1]+0.69[2pxC1] E( 3)=-16.1105: -0.08[2sC0]-0.14[2pyC0]+0.09[2pzC0]+0.69[2pxC0]+0.02[2sC1]+0.68[2pyC1]+0.10[2pzC1]-0.15[2pxC1] E( 4)= -2.9188: +0.27[2sC0]+0.23[2pyC0]+0.34[2pzC0]-0.02[2pxC0]+0.78[2sC1]+0.08[2pyC1]-0.37[2pzC1]-0.05[2pxC1] E( 5)= -2.9188: +0.78[2sC0]-0.08[2pyC0]-0.37[2pzC0]-0.05[2pxC0]-0.27[2sC1]+0.23[2pyC1]-0.34[2pzC1]+0.02[2pxC1] E( 6)= 6.1824: +0.16[2sC0]+0.36[2pyC0]-0.07[2pzC0]+0.59[2pxC0]-0.10[2sC1]-0.57[2pyC1]-0.04[2pzC1]-0.38[2pxC1] E( 7)= 6.1824: +0.10[2sC0]-0.57[2pyC0]+0.04[2pzC0]+0.38[2pxC0]+0.16[2sC1]-0.37[2pyC1]-0.07[2pzC1]+0.59[2pxC1] #================================================ # k = (0.9, 0.45, 0.45): - #================================================ HijR(0.9,0.45,0.45)= [ -10.83 -0.2976 -5.929 2.819 0.1358 0 -10.99 0] [ -0.2976 -5.55 0 -0.4632 0 -0.3791 0 -11.3] [ -5.929 0 -23.55 0 10.99 0 0.601 0] [ 2.819 -0.4632 0 -5.55 0 -11.3 0 -0.3791] [ 0.1358 0 10.99 0 -10.83 -0.2976 -5.929 2.819] [ 0 -0.3791 0 -11.3 -0.2976 -5.55 0 -0.4632] [ -10.99 0 0.601 0 -5.929 0 -23.55 0] [ 0 -11.3 0 -0.3791 2.819 -0.4632 0 -5.55] HijI(0.9,0.45,0.45)= [ 0 0.04714 0 0.04714 0 0.7206 0 0.7206] [ -0.04714 0 1.499 -1.426 -0.7206 0 3.975 0] [ 0 -1.499 0 1.499 0 3.975 0 3.975] [ -0.04714 1.426 -1.499 0 -0.7206 0 3.975 0] [ 0 0.7206 0 0.7206 0 0.04714 0 0.04714] [ -0.7206 0 -3.975 0 -0.04714 0 1.499 -1.426] [ 0 -3.975 0 -3.975 0 -1.499 0 1.499] [ -0.7206 0 -3.975 0 -0.04714 1.426 -1.499 0] E (eV): Cij 0:C2s 0:C2py 0:C2pz 0:C2px 1:C2s 1:C2py 1:C2pz 1:C2px -33.2870: ( -0.0533, -0.1384) ( -0.0175, 0.0692) ( 0.6302, 0.0000) ( -0.0354, 0.1898) ( -0.4350, -0.0702) ( -0.0327, 0.1969) ( -0.4839, -0.2353) ( 0.0626, 0.1049) -31.6355: ( 0.4855, -0.0714) ( 0.0151, -0.1032) ( 0.4781, -0.2580) ( -0.0359, -0.0532) ( -0.0845, 0.1291) ( 0.0223, 0.0302) ( 0.6453, 0.0000) ( 0.0583, 0.0631) -17.7074: ( -0.0666, -0.0734) ( 0.5425, 0.0000) ( -0.0214, 0.0547) ( 0.3004, -0.2741) ( -0.1630, -0.2707) ( 0.2881, -0.2155) ( 0.0451, -0.0915) ( 0.5360, 0.0062) -15.8944: ( -0.0741, -0.0639) ( -0.3333, -0.2637) ( 0.1252, 0.0974) ( 0.5225, 0.0357) ( -0.0122, -0.1520) ( 0.5400, 0.0000) ( 0.0598, -0.0538) ( -0.3421, -0.2682) -3.7542: ( 0.7892, 0.0000) ( -0.0312, 0.1742) ( -0.3143, 0.0707) ( -0.0175, 0.0306) ( -0.2303, 0.0599) ( 0.2005, -0.0732) ( -0.3300, -0.0224) ( -0.0157, -0.1706) -2.5498: ( 0.1967, 0.1098) ( 0.1928, -0.0566) ( 0.3786, -0.0410) ( -0.0560, -0.1516) ( 0.7578, 0.0000) ( 0.0924, -0.1243) ( -0.3477, -0.0938) ( -0.0374, -0.0916) 6.2626: ( -0.1299, 0.0077) ( 0.1639, -0.1301) ( -0.0407, 0.0383) ( -0.6427, 0.0429) ( -0.0764, 0.0392) ( 0.6577, 0.0000) ( 0.0391, 0.0126) ( -0.1651, 0.2288) 7.6027: ( -0.0092, -0.1652) ( -0.6273, 0.0124) ( 0.0503, 0.1570) ( -0.1783, -0.2118) ( 0.1436, 0.0016) ( 0.1635, 0.0943) ( -0.0440, 0.1856) ( 0.6185, 0.0000) Molecular orbitals: E( 0)=-33.2870: -0.15[2sC0]-0.07[2pyC0]+0.63[2pzC0]-0.19[2pxC0]-0.44[2sC1]-0.20[2pyC1]-0.54[2pzC1]+0.12[2pxC1] E( 1)=-31.6355: +0.49[2sC0]+0.10[2pyC0]+0.54[2pzC0]-0.06[2pxC0]-0.15[2sC1]+0.04[2pyC1]+0.65[2pzC1]+0.09[2pxC1] E( 2)=-17.7074: -0.10[2sC0]+0.54[2pyC0]-0.06[2pzC0]+0.41[2pxC0]-0.32[2sC1]+0.36[2pyC1]+0.10[2pzC1]+0.54[2pxC1] E( 3)=-15.8944: -0.10[2sC0]-0.43[2pyC0]+0.16[2pzC0]+0.52[2pxC0]-0.15[2sC1]+0.54[2pyC1]+0.08[2pzC1]-0.43[2pxC1] E( 4)= -3.7542: +0.79[2sC0]-0.18[2pyC0]-0.32[2pzC0]-0.04[2pxC0]-0.24[2sC1]+0.21[2pyC1]-0.33[2pzC1]-0.17[2pxC1] E( 5)= -2.5498: +0.23[2sC0]+0.20[2pyC0]+0.38[2pzC0]-0.16[2pxC0]+0.76[2sC1]+0.15[2pyC1]-0.36[2pzC1]-0.10[2pxC1] E( 6)= 6.2626: -0.13[2sC0]+0.21[2pyC0]-0.06[2pzC0]-0.64[2pxC0]-0.09[2sC1]+0.66[2pyC1]+0.04[2pzC1]-0.28[2pxC1] E( 7)= 7.6027: -0.17[2sC0]-0.63[2pyC0]+0.16[2pzC0]-0.28[2pxC0]+0.14[2sC1]+0.19[2pyC1]-0.19[2pzC1]+0.62[2pxC1] #================================================ # k = (0.8, 0.4, 0.4): - #================================================ HijR(0.8,0.4,0.4)= [ -11.06 -1.077 -5.043 2.04 0.2652 0 -9.192 0] [ -1.077 -6.73 0 -1.676 0 -1.284 0 -12.46] [ -5.043 0 -20.93 0 9.192 0 2.262 0] [ 2.04 -1.676 0 -6.73 0 -12.46 0 -1.284] [ 0.2652 0 9.192 0 -11.06 -1.077 -5.043 2.04] [ 0 -1.284 0 -12.46 -1.077 -6.73 0 -1.676] [ -9.192 0 2.262 0 -5.043 0 -20.93 0] [ 0 -12.46 0 -1.284 2.04 -1.676 0 -6.73] HijI(0.8,0.4,0.4)= [ 0 0.3499 0 0.3499 0 2.016 0 2.016] [ -0.3499 0 2.851 -2.307 -2.016 0 7.132 0] [ 0 -2.851 0 2.851 0 7.132 0 7.132] [ -0.3499 2.307 -2.851 0 -2.016 0 7.132 0] [ 0 2.016 0 2.016 0 0.3499 0 0.3499] [ -2.016 0 -7.132 0 -0.3499 0 2.851 -2.307] [ 0 -7.132 0 -7.132 0 -2.851 0 2.851] [ -2.016 0 -7.132 0 -0.3499 2.307 -2.851 0] E (eV): Cij 0:C2s 0:C2py 0:C2pz 0:C2px 1:C2s 1:C2py 1:C2pz 1:C2px -35.1158: ( -0.0041, -0.0538) ( -0.0317, 0.1693) ( 0.5833, 0.0000) ( -0.0236, 0.3484) ( -0.2787, -0.0140) ( -0.0413, 0.3679) ( -0.4867, -0.0850) ( 0.0451, 0.2101) -29.1411: ( 0.4890, -0.0404) ( 0.0656, -0.1819) ( 0.4860, -0.1105) ( -0.0399, -0.1124) ( -0.1154, 0.0368) ( 0.0034, 0.0671) ( 0.6345, 0.0000) ( 0.0901, 0.1714) -20.6782: ( -0.0555, -0.1779) ( 0.5277, 0.0000) ( -0.0045, 0.2198) ( 0.2357, -0.1327) ( -0.1287, -0.4877) ( 0.1987, -0.0814) ( -0.0446, -0.1717) ( 0.4830, -0.0062) -15.7511: ( -0.0599, -0.1060) ( -0.4082, -0.1022) ( 0.1734, 0.0957) ( 0.4886, 0.0000) ( -0.0248, -0.3023) ( 0.4827, -0.0700) ( 0.0636, -0.0885) ( -0.4290, -0.0663) -5.1626: ( 0.7843, 0.0000) ( -0.0308, 0.1839) ( -0.3104, 0.0379) ( 0.0089, 0.0271) ( -0.3110, 0.0109) ( 0.1281, -0.0714) ( -0.2794, -0.0234) ( -0.0668, -0.2237) -1.9815: ( 0.2296, 0.0654) ( 0.1476, -0.0633) ( 0.3932, -0.0465) ( -0.1344, -0.2274) ( 0.6636, 0.0000) ( 0.1176, -0.2690) ( -0.3708, -0.0690) ( -0.0603, -0.1345) 6.6604: ( -0.1173, 0.0297) ( 0.1692, -0.0176) ( -0.0690, 0.0359) ( -0.6517, 0.0869) ( -0.1246, -0.0169) ( 0.6653, 0.0000) ( 0.0570, 0.0349) ( -0.1666, 0.1656) 10.2787: ( -0.0348, 0.1367) ( 0.6228, 0.0000) ( -0.0254, -0.2502) ( 0.1767, 0.1334) ( -0.0868, 0.0219) ( -0.1550, 0.0107) ( 0.0560, -0.2855) ( -0.6022, -0.0223) Molecular orbitals: E( 0)=-35.1158: -0.05[2sC0]-0.17[2pyC0]+0.58[2pzC0]-0.35[2pxC0]-0.28[2sC1]-0.37[2pyC1]-0.49[2pzC1]+0.21[2pxC1] E( 1)=-29.1411: +0.49[2sC0]+0.19[2pyC0]+0.50[2pzC0]-0.12[2pxC0]-0.12[2sC1]+0.07[2pyC1]+0.63[2pzC1]+0.19[2pxC1] E( 2)=-20.6782: -0.19[2sC0]+0.53[2pyC0]-0.22[2pzC0]+0.27[2pxC0]-0.50[2sC1]+0.21[2pyC1]-0.18[2pzC1]+0.48[2pxC1] E( 3)=-15.7511: -0.12[2sC0]-0.42[2pyC0]+0.20[2pzC0]+0.49[2pxC0]-0.30[2sC1]+0.49[2pyC1]+0.11[2pzC1]-0.43[2pxC1] E( 4)= -5.1626: +0.78[2sC0]-0.19[2pyC0]-0.31[2pzC0]+0.03[2pxC0]-0.31[2sC1]+0.15[2pyC1]-0.28[2pzC1]-0.23[2pxC1] E( 5)= -1.9815: +0.24[2sC0]+0.16[2pyC0]+0.40[2pzC0]-0.26[2pxC0]+0.66[2sC1]+0.29[2pyC1]-0.38[2pzC1]-0.15[2pxC1] E( 6)= 6.6604: -0.12[2sC0]+0.17[2pyC0]-0.08[2pzC0]-0.66[2pxC0]-0.13[2sC1]+0.67[2pyC1]+0.07[2pzC1]-0.23[2pxC1] E( 7)= 10.2787: -0.14[2sC0]+0.62[2pyC0]-0.25[2pzC0]+0.22[2pxC0]-0.09[2sC1]-0.16[2pyC1]+0.29[2pzC1]-0.60[2pxC1] #================================================ # k = (0.7, 0.35, 0.35): - #================================================ HijR(0.7,0.35,0.35)= [ -11.95 -2.04 -3.664 1.077 -0.3172 0 -6.71 0] [ -2.04 -8.099 0 -3.175 0 -2.117 0 -13.64] [ -3.664 0 -17.15 0 6.71 0 4.601 0] [ 1.077 -3.175 0 -8.099 0 -13.64 0 -2.117] [ -0.3172 0 6.71 0 -11.95 -2.04 -3.664 1.077] [ 0 -2.117 0 -13.64 -2.04 -8.099 0 -3.175] [ -6.71 0 4.601 0 -3.664 0 -17.15 0] [ 0 -13.64 0 -2.117 1.077 -3.175 0 -8.099] HijI(0.7,0.35,0.35)= [ 0 1.039 0 1.039 0 4.159 0 4.159] [ -1.039 0 3.925 -2.307 -4.159 0 8.898 0] [ 0 -3.925 0 3.925 0 8.898 0 8.898] [ -1.039 2.307 -3.925 0 -4.159 0 8.898 0] [ 0 4.159 0 4.159 0 1.039 0 1.039] [ -4.159 0 -8.898 0 -1.039 0 3.925 -2.307] [ 0 -8.898 0 -8.898 0 -3.925 0 3.925] [ -4.159 0 -8.898 0 -1.039 2.307 -3.925 0] E (eV): Cij 0:C2s 0:C2py 0:C2pz 0:C2px 1:C2s 1:C2py 1:C2pz 1:C2px -38.2421: ( -0.0068, -0.1106) ( 0.2774, 0.0111) ( -0.0372, -0.4769) ( 0.4450, -0.0223) ( 0.0307, 0.0344) ( 0.4667, 0.0000) ( 0.0080, 0.4095) ( 0.3064, -0.0433) -25.9338: ( 0.5005, -0.0285) ( 0.2443, -0.1488) ( 0.3574, 0.1144) ( -0.0166, -0.1668) ( -0.0911, -0.1439) ( -0.0501, 0.0746) ( 0.5837, 0.0000) ( 0.1490, 0.3130) -23.1203: ( 0.1753, -0.1385) ( -0.1133, 0.4407) ( -0.4146, -0.1178) ( -0.0106, 0.1187) ( 0.5748, 0.0000) ( 0.0586, 0.0267) ( 0.2252, -0.2383) ( 0.0413, 0.3151) -15.3322: ( 0.0611, 0.1501) ( 0.4434, 0.0000) ( -0.2171, -0.0699) ( -0.4175, 0.0624) ( 0.0701, 0.3797) ( -0.3788, 0.1292) ( -0.0705, 0.1493) ( 0.4424, -0.1210) -6.2607: ( 0.7423, 0.0000) ( -0.0613, 0.1522) ( -0.3448, -0.0037) ( 0.0517, 0.0055) ( -0.3955, -0.0177) ( 0.0830, -0.0186) ( -0.2632, -0.0526) ( -0.0968, -0.2346) -1.6165: ( 0.2953, 0.0423) ( 0.0990, -0.0637) ( 0.4017, -0.0637) ( -0.1798, -0.2735) ( 0.5463, 0.0000) ( 0.1163, -0.3681) ( -0.3856, -0.0374) ( -0.0678, -0.1499) 7.0178: ( -0.0942, 0.0643) ( 0.1557, 0.0227) ( -0.0767, 0.0361) ( -0.6557, 0.1132) ( -0.1544, -0.0730) ( 0.6617, 0.0000) ( 0.0648, 0.0521) ( -0.1512, 0.1242) 12.8780: ( -0.0614, 0.0588) ( 0.6098, 0.0000) ( -0.0111, -0.3177) ( 0.1474, 0.0814) ( -0.0392, 0.0594) ( -0.1203, 0.0354) ( 0.0474, -0.3542) ( -0.5855, -0.0138) Molecular orbitals: E( 0)=-38.2421: -0.11[2sC0]+0.28[2pyC0]-0.48[2pzC0]+0.45[2pxC0]+0.05[2sC1]+0.47[2pyC1]+0.41[2pzC1]+0.31[2pxC1] E( 1)=-25.9338: +0.50[2sC0]+0.29[2pyC0]+0.38[2pzC0]-0.17[2pxC0]-0.17[2sC1]-0.09[2pyC1]+0.58[2pzC1]+0.35[2pxC1] E( 2)=-23.1203: +0.22[2sC0]-0.46[2pyC0]-0.43[2pzC0]-0.12[2pxC0]+0.57[2sC1]+0.06[2pyC1]+0.33[2pzC1]+0.32[2pxC1] E( 3)=-15.3322: +0.16[2sC0]+0.44[2pyC0]-0.23[2pzC0]-0.42[2pxC0]+0.39[2sC1]-0.40[2pyC1]-0.17[2pzC1]+0.46[2pxC1] E( 4)= -6.2607: +0.74[2sC0]-0.16[2pyC0]-0.34[2pzC0]+0.05[2pxC0]-0.40[2sC1]+0.09[2pyC1]-0.27[2pzC1]-0.25[2pxC1] E( 5)= -1.6165: +0.30[2sC0]+0.12[2pyC0]+0.41[2pzC0]-0.33[2pxC0]+0.55[2sC1]+0.39[2pyC1]-0.39[2pzC1]-0.16[2pxC1] E( 6)= 7.0178: -0.11[2sC0]+0.16[2pyC0]-0.08[2pzC0]-0.67[2pxC0]-0.17[2sC1]+0.66[2pyC1]+0.08[2pzC1]-0.20[2pxC1] E( 7)= 12.8780: -0.09[2sC0]+0.61[2pyC0]-0.32[2pzC0]+0.17[2pxC0]-0.07[2sC1]-0.13[2pyC1]+0.36[2pzC1]-0.59[2pxC1] #================================================ # k = (0.6, 0.3, 0.3): - #================================================ HijR(0.6,0.3,0.3)= [ -14.01 -2.819 -1.926 0.2976 -2.411 0 -4.121 0] [ -2.819 -9.014 0 -4.388 0 -2.164 0 -14.05] [ -1.926 0 -12.94 0 4.121 0 7.119 0] [ 0.2976 -4.388 0 -9.014 0 -14.05 0 -2.164] [ -2.411 0 4.121 0 -14.01 -2.819 -1.926 0.2976] [ 0 -2.164 0 -14.05 -2.819 -9.014 0 -4.388] [ -4.121 0 7.119 0 -1.926 0 -12.94 0] [ 0 -14.05 0 -2.164 0.2976 -4.388 0 -9.014] HijI(0.6,0.3,0.3)= [ 0 2.048 0 2.048 0 6.939 0 6.939] [ -2.048 0 4.614 -1.426 -6.939 0 9.1 0] [ 0 -4.614 0 4.614 0 9.1 0 9.1] [ -2.048 1.426 -4.614 0 -6.939 0 9.1 0] [ 0 6.939 0 6.939 0 2.048 0 2.048] [ -6.939 0 -9.1 0 -2.048 0 4.614 -1.426] [ 0 -9.1 0 -9.1 0 -4.614 0 4.614] [ -6.939 0 -9.1 0 -2.048 1.426 -4.614 0] E (eV): Cij 0:C2s 0:C2py 0:C2pz 0:C2px 1:C2s 1:C2py 1:C2pz 1:C2px -42.0794: ( 0.0320, -0.2603) ( 0.3424, 0.0043) ( -0.0111, -0.3384) ( 0.4598, -0.0044) ( 0.0480, -0.2108) ( 0.4725, 0.0000) ( 0.0090, 0.3008) ( 0.3567, -0.0090) -25.5692: ( 0.2842, 0.2538) ( 0.0179, 0.3549) ( -0.4097, 0.0310) ( 0.0771, -0.1349) ( 0.4322, 0.0000) ( 0.0011, -0.1687) ( 0.4016, 0.1983) ( -0.1754, 0.2981) -21.7464: ( -0.3007, -0.3085) ( -0.1930, 0.2627) ( -0.4100, -0.0724) ( -0.0910, 0.1929) ( 0.4324, 0.0000) ( 0.1122, -0.0932) ( -0.2394, -0.4016) ( 0.1551, -0.1961) -14.5571: ( -0.0642, 0.2262) ( 0.4406, 0.2129) ( -0.1588, -0.1785) ( -0.3228, -0.0830) ( -0.1055, 0.3554) ( -0.3066, -0.0506) ( -0.1766, 0.1411) ( 0.5020, 0.0000) -6.5861: ( 0.6272, 0.0000) ( -0.1128, 0.1615) ( -0.4091, -0.0592) ( 0.0884, -0.0176) ( -0.4490, -0.0596) ( 0.0524, 0.0390) ( -0.3161, -0.1110) ( -0.0819, -0.2460) -1.4477: ( -0.1849, 0.3078) ( 0.0645, 0.0806) ( -0.1182, 0.3898) ( 0.3771, 0.0000) ( -0.1935, 0.3871) ( 0.3284, 0.2681) ( 0.1886, -0.3481) ( 0.1675, 0.0211) 7.2238: ( 0.0716, -0.1094) ( -0.1204, -0.0544) ( 0.0653, -0.0361) ( 0.6701, 0.0000) ( 0.1308, 0.1563) ( -0.6543, -0.1152) ( -0.0441, -0.0725) ( 0.1363, -0.0475) 14.8005: ( -0.0705, -0.0287) ( 0.5864, 0.0000) ( -0.0086, -0.3791) ( 0.0851, 0.0353) ( -0.0077, 0.0890) ( -0.0650, 0.0302) ( 0.0240, -0.4030) ( -0.5673, 0.0083) Molecular orbitals: E( 0)=-42.0794: +0.26[2sC0]+0.34[2pyC0]-0.34[2pzC0]+0.46[2pxC0]+0.22[2sC1]+0.47[2pyC1]+0.30[2pzC1]+0.36[2pxC1] E( 1)=-25.5692: +0.38[2sC0]+0.36[2pyC0]-0.41[2pzC0]+0.16[2pxC0]+0.43[2sC1]+0.17[2pyC1]+0.45[2pzC1]-0.35[2pxC1] E( 2)=-21.7464: -0.43[2sC0]-0.33[2pyC0]-0.42[2pzC0]-0.21[2pxC0]+0.43[2sC1]+0.15[2pyC1]-0.47[2pzC1]+0.25[2pxC1] E( 3)=-14.5571: -0.24[2sC0]+0.49[2pyC0]-0.24[2pzC0]-0.33[2pxC0]-0.37[2sC1]-0.31[2pyC1]-0.23[2pzC1]+0.50[2pxC1] E( 4)= -6.5861: +0.63[2sC0]-0.20[2pyC0]-0.41[2pzC0]+0.09[2pxC0]-0.45[2sC1]+0.07[2pyC1]-0.33[2pzC1]-0.26[2pxC1] E( 5)= -1.4477: -0.36[2sC0]+0.10[2pyC0]-0.41[2pzC0]+0.38[2pxC0]-0.43[2sC1]+0.42[2pyC1]+0.40[2pzC1]+0.17[2pxC1] E( 6)= 7.2238: +0.13[2sC0]-0.13[2pyC0]+0.07[2pzC0]+0.67[2pxC0]+0.20[2sC1]-0.66[2pyC1]-0.08[2pzC1]+0.14[2pxC1] E( 7)= 14.8005: -0.08[2sC0]+0.59[2pyC0]-0.38[2pzC0]+0.09[2pxC0]-0.09[2sC1]-0.07[2pyC1]+0.40[2pzC1]-0.57[2pxC1] #================================================ # k = (0.5, 0.25, 0.25): - #================================================ HijR(0.5,0.25,0.25)= [ -17.52 -3.117 0 0 -6.504 0 -1.954 0] [ -3.117 -8.97 0 -4.851 0 -0.9123 0 -13.11] [ 0 0 -8.97 0 1.954 0 9.351 0] [ 0 -4.851 0 -8.97 0 -13.11 0 -0.9123] [ -6.504 0 1.954 0 -17.52 -3.117 0 0] [ 0 -0.9123 0 -13.11 -3.117 -8.97 0 -4.851] [ -1.954 0 9.351 0 0 0 -8.97 0] [ 0 -13.11 0 -0.9123 0 -4.851 0 -8.97] HijI(0.5,0.25,0.25)= [ 0 3.117 0 3.117 0 9.686 0 9.686] [ -3.117 0 4.851 0 -9.686 0 7.983 0] [ 0 -4.851 0 4.851 0 7.983 0 7.983] [ -3.117 0 -4.851 0 -9.686 0 7.983 0] [ 0 9.686 0 9.686 0 3.117 0 3.117] [ -9.686 0 -7.983 0 -3.117 0 4.851 0] [ 0 -7.983 0 -7.983 0 -4.851 0 4.851] [ -9.686 0 -7.983 0 -3.117 0 -4.851 0] E (eV): Cij 0:C2s 0:C2py 0:C2pz 0:C2px 1:C2s 1:C2py 1:C2pz 1:C2px -46.3728: ( 0.0633, -0.4140) ( 0.3463, -0.0008) ( 0.0046, -0.1959) ( 0.4061, 0.0240) ( 0.0686, -0.4140) ( 0.4100, 0.0000) ( 0.0002, 0.1967) ( 0.3425, 0.0234) -25.5993: ( -0.2947, -0.1562) ( -0.0317, -0.2657) ( 0.4979, 0.0000) ( -0.0337, 0.2868) ( -0.3088, 0.0384) ( -0.0009, 0.2994) ( -0.4813, -0.0727) ( 0.0779, -0.2374) -19.9464: ( -0.4491, -0.1819) ( -0.1703, 0.2868) ( -0.2897, 0.0323) ( -0.0813, 0.2154) ( 0.5057, 0.0000) ( 0.0994, -0.2098) ( -0.2387, -0.2312) ( 0.0728, -0.3010) -13.5850: ( -0.1028, 0.2669) ( 0.4674, 0.2255) ( -0.0633, -0.2580) ( -0.2578, -0.0347) ( -0.0818, 0.2746) ( -0.2315, -0.0833) ( -0.1577, 0.1636) ( 0.5625, 0.0000) -5.1531: ( -0.4214, 0.1666) ( 0.0595, -0.2990) ( 0.4523, -0.0561) ( -0.0670, 0.0581) ( 0.4411, -0.0752) ( -0.0473, -0.0393) ( 0.4555, 0.0000) ( 0.1157, 0.2475) -1.3847: ( -0.1177, 0.3524) ( 0.1588, 0.0444) ( -0.0622, 0.3840) ( 0.4414, 0.0000) ( -0.0952, 0.3415) ( 0.3860, 0.1624) ( 0.0959, -0.3846) ( 0.1741, 0.0129) 7.3077: ( 0.0276, -0.1977) ( -0.0850, -0.0252) ( 0.0385, -0.0816) ( 0.6539, 0.0000) ( 0.1011, 0.2080) ( -0.6620, -0.1014) ( -0.0248, -0.0787) ( 0.0878, 0.0033) 15.8735: ( -0.0625, -0.0980) ( 0.5477, 0.0000) ( -0.0118, -0.4368) ( -0.0109, 0.0010) ( 0.0070, 0.0987) ( 0.0097, 0.0088) ( -0.0026, -0.4370) ( -0.5421, 0.0260) Molecular orbitals: E( 0)=-46.3728: +0.42[2sC0]+0.35[2pyC0]+0.20[2pzC0]+0.41[2pxC0]+0.42[2sC1]+0.41[2pyC1]+0.20[2pzC1]+0.34[2pxC1] E( 1)=-25.5993: -0.33[2sC0]-0.27[2pyC0]+0.50[2pzC0]-0.29[2pxC0]-0.31[2sC1]-0.30[2pyC1]-0.49[2pzC1]+0.25[2pxC1] E( 2)=-19.9464: -0.48[2sC0]-0.33[2pyC0]-0.29[2pzC0]-0.23[2pxC0]+0.51[2sC1]+0.23[2pyC1]-0.33[2pzC1]+0.31[2pxC1] E( 3)=-13.5850: -0.29[2sC0]+0.52[2pyC0]-0.27[2pzC0]-0.26[2pxC0]-0.29[2sC1]-0.25[2pyC1]-0.23[2pzC1]+0.56[2pxC1] E( 4)= -5.1531: -0.45[2sC0]+0.30[2pyC0]+0.46[2pzC0]-0.09[2pxC0]+0.45[2sC1]-0.06[2pyC1]+0.46[2pzC1]+0.27[2pxC1] E( 5)= -1.3847: -0.37[2sC0]+0.16[2pyC0]-0.39[2pzC0]+0.44[2pxC0]-0.35[2sC1]+0.42[2pyC1]+0.40[2pzC1]+0.17[2pxC1] E( 6)= 7.3077: +0.20[2sC0]-0.09[2pyC0]+0.09[2pzC0]+0.65[2pxC0]+0.23[2sC1]-0.67[2pyC1]-0.08[2pzC1]+0.09[2pxC1] E( 7)= 15.8735: -0.12[2sC0]+0.55[2pyC0]-0.44[2pzC0]-0.01[2pxC0]+0.10[2sC1]+0.01[2pyC1]-0.44[2pzC1]-0.54[2pxC1] #================================================ # k = (0.4, 0.2, 0.2): - #================================================ HijR(0.4,0.2,0.2)= [ -22.31 -2.819 1.926 0.2976 -12.46 0 -0.5243 0] [ -2.819 -7.814 0 -4.388 0 1.712 0 -10.71] [ 1.926 0 -5.743 0 0.5243 0 11 0] [ 0.2976 -4.388 0 -7.814 0 -10.71 0 1.712] [ -12.46 0 0.5243 0 -22.31 -2.819 1.926 0.2976] [ 0 1.712 0 -10.71 -2.819 -7.814 0 -4.388] [ -0.5243 0 11 0 1.926 0 -5.743 0] [ 0 -10.71 0 1.712 0.2976 -4.388 0 -7.814] HijI(0.4,0.2,0.2)= [ 0 3.88 0 3.88 0 11.48 0 11.48] [ -3.88 0 4.614 1.426 -11.48 0 6.084 0] [ 0 -4.614 0 4.614 0 6.084 0 6.084] [ -3.88 -1.426 -4.614 0 -11.48 0 6.084 0] [ 0 11.48 0 11.48 0 3.88 0 3.88] [ -11.48 0 -6.084 0 -3.88 0 4.614 1.426] [ 0 -6.084 0 -6.084 0 -4.614 0 4.614] [ -11.48 0 -6.084 0 -3.88 -1.426 -4.614 0] E (eV): Cij 0:C2s 0:C2py 0:C2pz 0:C2px 1:C2s 1:C2py 1:C2pz 1:C2px -51.6465: ( 0.5475, -0.0001) ( 0.0456, 0.2917) ( 0.0805, -0.0053) ( 0.0051, 0.3158) ( 0.5598, 0.0000) ( 0.0469, 0.3108) ( -0.1198, 0.0126) ( 0.0012, 0.2831) -24.3030: ( 0.3015, 0.0840) ( 0.0399, 0.1806) ( -0.5078, 0.0182) ( -0.0135, -0.4001) ( 0.0721, -0.0595) ( -0.0312, -0.3257) ( 0.5182, 0.0000) ( -0.0053, 0.2551) -19.2999: ( -0.4745, -0.0615) ( -0.1011, 0.3889) ( -0.2228, 0.0346) ( -0.0777, 0.1615) ( 0.5276, 0.0000) ( 0.0623, -0.3817) ( -0.1187, -0.1108) ( 0.0625, -0.2616) -12.4083: ( -0.0135, 0.2028) ( 0.4651, 0.1327) ( 0.0111, -0.3759) ( -0.2450, 0.0165) ( -0.0800, 0.2187) ( -0.1678, -0.0667) ( -0.0862, 0.2344) ( 0.6114, 0.0000) -2.1469: ( -0.3775, 0.1139) ( 0.1986, -0.3295) ( 0.3594, 0.1281) ( 0.0700, 0.0822) ( 0.3612, 0.1131) ( 0.0563, 0.0159) ( 0.5293, 0.0000) ( 0.0711, 0.3277) -0.9003: ( 0.0270, 0.2732) ( 0.2700, 0.1271) ( -0.1406, 0.3318) ( 0.5093, 0.0000) ( -0.1461, 0.3325) ( 0.3932, 0.0517) ( -0.1164, -0.3318) ( 0.1739, -0.0578) 7.1689: ( 0.0370, 0.2859) ( 0.0608, -0.0369) ( -0.0008, 0.1812) ( -0.5955, 0.0674) ( -0.0846, -0.2378) ( 0.6638, 0.0000) ( 0.0156, 0.1063) ( -0.0437, -0.0448) 16.1801: ( 0.0322, 0.1304) ( -0.4907, -0.0173) ( -0.0109, 0.4844) ( 0.1297, 0.0255) ( -0.0032, -0.0803) ( -0.1020, 0.0147) ( -0.0012, 0.4614) ( 0.5086, 0.0000) Molecular orbitals: E( 0)=-51.6465: +0.55[2sC0]+0.30[2pyC0]+0.08[2pzC0]+0.32[2pxC0]+0.56[2sC1]+0.31[2pyC1]-0.12[2pzC1]+0.28[2pxC1] E( 1)=-24.3030: +0.31[2sC0]+0.18[2pyC0]-0.51[2pzC0]-0.40[2pxC0]+0.09[2sC1]-0.33[2pyC1]+0.52[2pzC1]-0.26[2pxC1] E( 2)=-19.2999: -0.48[2sC0]-0.40[2pyC0]-0.23[2pzC0]-0.18[2pxC0]+0.53[2sC1]+0.39[2pyC1]-0.16[2pzC1]+0.27[2pxC1] E( 3)=-12.4083: -0.20[2sC0]+0.48[2pyC0]+0.38[2pzC0]-0.25[2pxC0]-0.23[2sC1]-0.18[2pyC1]-0.25[2pzC1]+0.61[2pxC1] E( 4)= -2.1469: -0.39[2sC0]+0.38[2pyC0]+0.38[2pzC0]+0.11[2pxC0]+0.38[2sC1]+0.06[2pyC1]+0.53[2pzC1]+0.34[2pxC1] E( 5)= -0.9003: +0.27[2sC0]+0.30[2pyC0]-0.36[2pzC0]+0.51[2pxC0]-0.36[2sC1]+0.40[2pyC1]-0.35[2pzC1]+0.18[2pxC1] E( 6)= 7.1689: +0.29[2sC0]+0.07[2pyC0]-0.18[2pzC0]-0.60[2pxC0]-0.25[2sC1]+0.66[2pyC1]+0.11[2pzC1]-0.06[2pxC1] E( 7)= 16.1801: +0.13[2sC0]-0.49[2pyC0]-0.48[2pzC0]+0.13[2pxC0]-0.08[2sC1]-0.10[2pyC1]-0.46[2pzC1]+0.51[2pxC1] #================================================ # k = (0.3, 0.15, 0.15): - #================================================ HijR(0.3,0.15,0.15)= [ -27.72 -2.04 3.664 1.077 -19.43 0 0.1315 0] [ -2.04 -5.818 0 -3.175 0 5.256 0 -7.271] [ 3.664 0 -3.467 0 -0.1315 0 11.97 0] [ 1.077 -3.175 0 -5.818 0 -7.271 0 5.256] [ -19.43 0 -0.1315 0 -27.72 -2.04 3.664 1.077] [ 0 5.256 0 -7.271 -2.04 -5.818 0 -3.175] [ 0.1315 0 11.97 0 3.664 0 -3.467 0] [ 0 -7.271 0 5.256 1.077 -3.175 0 -5.818] HijI(0.3,0.15,0.15)= [ 0 4.004 0 4.004 0 11.51 0 11.51] [ -4.004 0 3.925 2.307 -11.51 0 4.018 0] [ 0 -3.925 0 3.925 0 4.018 0 4.018] [ -4.004 -2.307 -3.925 0 -11.51 0 4.018 0] [ 0 11.51 0 11.51 0 4.004 0 4.004] [ -11.51 0 -4.018 0 -4.004 0 3.925 2.307] [ 0 -4.018 0 -4.018 0 -3.925 0 3.925] [ -11.51 0 -4.018 0 -4.004 -2.307 -3.925 0] E (eV): Cij 0:C2s 0:C2py 0:C2pz 0:C2px 1:C2s 1:C2py 1:C2pz 1:C2px -57.9762: ( 0.6311, 0.0000) ( 0.0288, 0.2159) ( 0.0080, 0.0014) ( -0.0151, 0.2203) ( 0.6394, 0.0000) ( 0.0283, 0.2171) ( -0.0792, 0.0039) ( -0.0159, 0.2054) -22.6533: ( 0.3409, 0.0370) ( -0.0046, 0.0793) ( -0.4667, -0.0102) ( -0.0268, -0.4532) ( -0.1772, -0.0302) ( 0.0050, -0.2042) ( 0.5122, 0.0000) ( 0.0310, 0.3389) -18.3706: ( -0.0531, -0.3937) ( -0.5127, -0.0048) ( 0.0093, -0.2353) ( -0.0583, -0.0509) ( 0.0560, 0.4360) ( 0.5463, 0.0000) ( 0.0091, 0.0366) ( 0.1467, 0.0565) -11.1166: ( 0.0734, 0.0798) ( 0.3527, 0.0539) ( 0.0564, -0.4820) ( -0.3139, 0.0435) ( -0.1096, 0.1322) ( -0.1185, -0.0296) ( -0.0730, 0.3425) ( 0.5982, 0.0000) 0.2220: ( -0.2294, 0.2515) ( 0.2909, -0.3231) ( 0.2022, 0.0545) ( 0.3728, 0.0000) ( 0.2976, 0.1543) ( 0.2337, -0.0210) ( 0.3149, -0.2761) ( 0.3349, 0.2392) 1.4826: ( -0.1703, -0.2340) ( -0.0220, -0.3961) ( 0.2450, 0.0073) ( -0.3263, -0.3166) ( 0.4274, 0.0000) ( -0.2941, -0.0809) ( 0.1882, 0.3486) ( -0.2253, 0.0929) 6.8195: ( 0.0220, 0.3170) ( 0.1533, -0.0949) ( -0.0146, 0.3564) ( -0.4797, -0.0250) ( -0.0035, -0.1995) ( 0.6411, 0.0000) ( -0.0284, 0.2141) ( -0.0438, -0.0953) 15.9393: ( 0.1179, -0.0076) ( 0.0215, 0.4203) ( 0.5098, 0.0000) ( 0.0367, -0.2468) ( -0.0360, 0.0014) ( 0.0449, 0.1891) ( 0.4774, -0.0197) ( 0.0060, -0.4684) Molecular orbitals: E( 0)=-57.9762: +0.63[2sC0]+0.22[2pyC0]-0.22[2pxC0]+0.64[2sC1]+0.22[2pyC1]-0.08[2pzC1]-0.21[2pxC1] E( 1)=-22.6533: +0.34[2sC0]-0.08[2pyC0]-0.47[2pzC0]-0.45[2pxC0]-0.18[2sC1]+0.20[2pyC1]+0.51[2pzC1]+0.34[2pxC1] E( 2)=-18.3706: -0.40[2sC0]-0.51[2pyC0]+0.24[2pzC0]-0.08[2pxC0]+0.44[2sC1]+0.55[2pyC1]+0.04[2pzC1]+0.16[2pxC1] E( 3)=-11.1166: +0.11[2sC0]+0.36[2pyC0]+0.49[2pzC0]-0.32[2pxC0]-0.17[2sC1]-0.12[2pyC1]-0.35[2pzC1]+0.60[2pxC1] E( 4)= 0.2220: -0.34[2sC0]+0.43[2pyC0]+0.21[2pzC0]+0.37[2pxC0]+0.34[2sC1]+0.23[2pyC1]+0.42[2pzC1]+0.41[2pxC1] E( 5)= 1.4826: -0.29[2sC0]-0.40[2pyC0]+0.25[2pzC0]-0.45[2pxC0]+0.43[2sC1]-0.31[2pyC1]+0.40[2pzC1]-0.24[2pxC1] E( 6)= 6.8195: +0.32[2sC0]+0.18[2pyC0]-0.36[2pzC0]-0.48[2pxC0]-0.20[2sC1]+0.64[2pyC1]-0.22[2pzC1]-0.10[2pxC1] E( 7)= 15.9393: +0.12[2sC0]+0.42[2pyC0]+0.51[2pzC0]+0.25[2pxC0]-0.04[2sC1]+0.19[2pyC1]+0.48[2pzC1]+0.47[2pxC1] #================================================ # k = (0.2, 0.1, 0.1): - #================================================ HijR(0.2,0.1,0.1)= [ -32.76 -1.077 5.043 2.04 -26.05 0 0.2243 0] [ -1.077 -3.59 0 -1.676 0 8.864 0 -3.694] [ 5.043 0 -2.091 0 -0.2243 0 12.41 0] [ 2.04 -1.676 0 -3.59 0 -3.694 0 8.864] [ -26.05 0 -0.2243 0 -32.76 -1.077 5.043 2.04] [ 0 8.864 0 -3.694 -1.077 -3.59 0 -1.676] [ 0.2243 0 12.41 0 5.043 0 -2.091 0] [ 0 -3.694 0 8.864 2.04 -1.676 0 -3.59] HijI(0.2,0.1,0.1)= [ 0 3.314 0 3.314 0 9.37 0 9.37] [ -3.314 0 2.851 2.307 -9.37 0 2.252 0] [ 0 -2.851 0 2.851 0 2.252 0 2.252] [ -3.314 -2.307 -2.851 0 -9.37 0 2.252 0] [ 0 9.37 0 9.37 0 3.314 0 3.314] [ -9.37 0 -2.252 0 -3.314 0 2.851 2.307] [ 0 -2.252 0 -2.252 0 -2.851 0 2.851] [ -9.37 0 -2.252 0 -3.314 -2.307 -2.851 0] E (eV): Cij 0:C2s 0:C2py 0:C2pz 0:C2px 1:C2s 1:C2py 1:C2pz 1:C2px -64.3050: ( 0.6768, -0.0002) ( 0.0133, 0.1384) ( -0.0306, 0.0019) ( -0.0235, 0.1363) ( 0.6801, 0.0000) ( 0.0130, 0.1359) ( -0.0617, 0.0009) ( -0.0235, 0.1303) -21.1009: ( -0.0637, 0.3485) ( 0.0078, -0.0468) ( 0.0744, -0.4360) ( 0.4457, 0.0000) ( 0.0583, -0.2931) ( 0.0617, 0.0546) ( -0.0639, 0.4790) ( -0.3850, 0.0137) -16.5549: ( -0.0653, -0.2829) ( -0.5991, 0.0094) ( 0.0765, -0.2116) ( 0.0085, -0.0572) ( 0.0597, 0.2942) ( 0.6246, 0.0000) ( -0.0634, 0.1072) ( 0.0373, 0.0741) -11.0510: ( 0.1121, 0.0303) ( 0.1882, -0.0068) ( 0.1255, -0.4894) ( -0.4310, 0.0389) ( -0.1261, 0.0277) ( -0.0806, 0.0284) ( -0.1228, 0.3971) ( 0.5584, 0.0000) 1.3410: ( -0.4847, 0.0321) ( 0.0843, -0.4057) ( -0.0090, -0.0531) ( -0.0625, -0.2252) ( 0.5640, 0.0000) ( -0.0409, 0.1801) ( 0.3185, -0.0195) ( 0.1814, 0.2188) 4.4594: ( 0.1508, 0.1329) ( 0.2610, -0.2051) ( 0.0780, -0.1263) ( 0.5871, 0.0000) ( -0.0092, 0.1455) ( 0.2307, -0.3122) ( -0.0389, -0.3172) ( 0.4539, -0.0499) 7.9371: ( -0.0045, 0.1852) ( 0.4120, -0.0782) ( -0.1602, 0.4303) ( -0.1899, -0.2085) ( 0.0438, 0.0035) ( 0.5734, 0.0000) ( -0.1895, 0.3141) ( -0.0403, -0.1802) 15.2052: ( 0.0883, 0.0083) ( 0.0638, 0.3495) ( 0.5116, 0.0000) ( 0.0533, -0.3315) ( 0.0106, 0.0000) ( 0.0767, 0.2399) ( 0.4852, -0.0216) ( 0.0372, -0.4366) Molecular orbitals: E( 0)=-64.3050: +0.68[2sC0]+0.14[2pyC0]-0.03[2pzC0]-0.14[2pxC0]+0.68[2sC1]+0.14[2pyC1]-0.06[2pzC1]-0.13[2pxC1] E( 1)=-21.1009: -0.35[2sC0]+0.05[2pyC0]+0.44[2pzC0]+0.45[2pxC0]+0.30[2sC1]+0.08[2pyC1]-0.48[2pzC1]-0.39[2pxC1] E( 2)=-16.5549: -0.29[2sC0]-0.60[2pyC0]+0.23[2pzC0]+0.06[2pxC0]+0.30[2sC1]+0.62[2pyC1]-0.12[2pzC1]+0.08[2pxC1] E( 3)=-11.0510: +0.12[2sC0]+0.19[2pyC0]+0.51[2pzC0]-0.43[2pxC0]-0.13[2sC1]-0.09[2pyC1]-0.42[2pzC1]+0.56[2pxC1] E( 4)= 1.3410: -0.49[2sC0]+0.41[2pyC0]-0.05[2pzC0]-0.23[2pxC0]+0.56[2sC1]-0.18[2pyC1]+0.32[2pzC1]+0.28[2pxC1] E( 5)= 4.4594: +0.20[2sC0]+0.33[2pyC0]+0.15[2pzC0]+0.59[2pxC0]-0.15[2sC1]+0.39[2pyC1]-0.32[2pzC1]+0.46[2pxC1] E( 6)= 7.9371: -0.19[2sC0]+0.42[2pyC0]-0.46[2pzC0]-0.28[2pxC0]+0.04[2sC1]+0.57[2pyC1]-0.37[2pzC1]-0.18[2pxC1] E( 7)= 15.2052: +0.09[2sC0]+0.36[2pyC0]+0.51[2pzC0]+0.34[2pxC0]+0.01[2sC1]+0.25[2pyC1]+0.49[2pzC1]+0.44[2pxC1] #================================================ # k = (0.1, 0.05, 0.05): - #================================================ HijR(0.1,0.05,0.05)= [ -36.35 -0.2976 5.929 2.819 -30.79 0 0.08435 0] [ -0.2976 -1.859 0 -0.4632 0 11.55 0 -1] [ 5.929 0 -1.408 0 -0.08435 0 12.53 0] [ 2.819 -0.4632 0 -1.859 0 -1 0 11.55] [ -30.79 0 -0.08435 0 -36.35 -0.2976 5.929 2.819] [ 0 11.55 0 -1 -0.2976 -1.859 0 -0.4632] [ 0.08435 0 12.53 0 5.929 0 -1.408 0] [ 0 -1 0 11.55 2.819 -0.4632 0 -1.859] HijI(0.1,0.05,0.05)= [ 0 1.879 0 1.879 0 5.266 0 5.266] [ -1.879 0 1.499 1.426 -5.266 0 0.9586 0] [ 0 -1.499 0 1.499 0 0.9586 0 0.9586] [ -1.879 -1.426 -1.499 0 -5.266 0 0.9586 0] [ 0 5.266 0 5.266 0 1.879 0 1.879] [ -5.266 0 -0.9586 0 -1.879 0 1.499 1.426] [ 0 -0.9586 0 -0.9586 0 -1.499 0 1.499] [ -5.266 0 -0.9586 0 -1.879 -1.426 -1.499 0] E (eV): Cij 0:C2s 0:C2py 0:C2pz 0:C2px 1:C2s 1:C2py 1:C2pz 1:C2px -69.0149: ( 0.6984, -0.0002) ( 0.0034, 0.0669) ( -0.0484, 0.0010) ( -0.0262, 0.0648) ( 0.6990, 0.0000) ( 0.0033, 0.0653) ( -0.0551, 0.0002) ( -0.0262, 0.0628) -19.0933: ( 0.3384, 0.0287) ( -0.0430, -0.0151) ( -0.4816, -0.0115) ( -0.1414, -0.3693) ( -0.3252, -0.0315) ( 0.0422, -0.0169) ( 0.4996, 0.0000) ( 0.1433, 0.3394) -14.7199: ( -0.0477, -0.1629) ( -0.6598, 0.0077) ( 0.1147, -0.0862) ( 0.0096, -0.1259) ( 0.0465, 0.1600) ( 0.6638, 0.0000) ( -0.1045, 0.0389) ( -0.0010, 0.1359) -12.3679: ( 0.0938, 0.0529) ( 0.0592, -0.1181) ( 0.2226, -0.3755) ( -0.5279, 0.0209) ( -0.0968, -0.0472) ( -0.0297, 0.1347) ( -0.2128, 0.3327) ( 0.5610, 0.0000) -0.2972: ( -0.5822, -0.0021) ( 0.0243, -0.2290) ( -0.2318, -0.0299) ( -0.1433, -0.1503) ( 0.5984, 0.0000) ( -0.0255, 0.1745) ( 0.2903, 0.0085) ( 0.1547, 0.1130) 8.4679: ( 0.0698, 0.0312) ( 0.0582, -0.3283) ( 0.0770, -0.2981) ( 0.5395, 0.0000) ( 0.0419, 0.0277) ( 0.0338, -0.3427) ( 0.0405, -0.3482) ( 0.5032, -0.0062) 10.2638: ( -0.0068, 0.0874) ( 0.5328, -0.0271) ( -0.2889, 0.2615) ( 0.1026, -0.2128) ( 0.0053, 0.0553) ( 0.5590, 0.0000) ( -0.3026, 0.2016) ( 0.1258, -0.1911) 13.8182: ( 0.0628, 0.0071) ( 0.1102, 0.2823) ( 0.5032, 0.0000) ( 0.0910, -0.3814) ( 0.0396, -0.0028) ( 0.1139, 0.2428) ( 0.4890, -0.0164) ( 0.0864, -0.4204) Molecular orbitals: E( 0)=-69.0149: +0.70[2sC0]+0.07[2pyC0]-0.05[2pzC0]-0.07[2pxC0]+0.70[2sC1]+0.07[2pyC1]-0.06[2pzC1]-0.07[2pxC1] E( 1)=-19.0933: +0.34[2sC0]-0.05[2pyC0]-0.48[2pzC0]-0.40[2pxC0]-0.33[2sC1]+0.05[2pyC1]+0.50[2pzC1]+0.37[2pxC1] E( 2)=-14.7199: -0.17[2sC0]-0.66[2pyC0]+0.14[2pzC0]+0.13[2pxC0]+0.17[2sC1]+0.66[2pyC1]-0.11[2pzC1]-0.14[2pxC1] E( 3)=-12.3679: +0.11[2sC0]+0.13[2pyC0]+0.44[2pzC0]-0.53[2pxC0]-0.11[2sC1]-0.14[2pyC1]-0.39[2pzC1]+0.56[2pxC1] E( 4)= -0.2972: -0.58[2sC0]+0.23[2pyC0]-0.23[2pzC0]-0.21[2pxC0]+0.60[2sC1]-0.18[2pyC1]+0.29[2pzC1]+0.19[2pxC1] E( 5)= 8.4679: +0.08[2sC0]+0.33[2pyC0]+0.31[2pzC0]+0.54[2pxC0]+0.05[2sC1]+0.34[2pyC1]+0.35[2pzC1]+0.50[2pxC1] E( 6)= 10.2638: -0.09[2sC0]+0.53[2pyC0]-0.39[2pzC0]+0.24[2pxC0]+0.06[2sC1]+0.56[2pyC1]-0.36[2pzC1]+0.23[2pxC1] E( 7)= 13.8182: +0.06[2sC0]+0.30[2pyC0]+0.50[2pzC0]+0.39[2pxC0]+0.04[2sC1]+0.27[2pyC1]+0.49[2pzC1]+0.43[2pxC1] #================================================ # k = (0.000000, 0.000000, 0.000000): - #================================================ HijR(0.000000,0.000000,0.000000)= [ -37.64 0 6.234 3.117 -32.52 0 0 0] [ 0 -1.208 0 0 0 12.54 0 0] [ 6.234 0 -1.208 0 0 0 12.54 0] [ 3.117 0 0 -1.208 0 0 0 12.54] [ -32.52 0 0 0 -37.64 0 6.234 3.117] [ 0 12.54 0 0 0 -1.208 0 0] [ 0 0 12.54 0 6.234 0 -1.208 0] [ 0 0 0 12.54 3.117 0 0 -1.208] HijI(0.000000,0.000000,0.000000)= [ 0 0 0 0 0 0 0 0] [ 0 0 0 0 0 0 0 0] [ 0 0 0 0 0 0 0 0] [ 0 0 0 0 0 0 0 0] [ 0 0 0 0 0 0 0 0] [ 0 0 0 0 0 0 0 0] [ 0 0 0 0 0 0 0 0] [ 0 0 0 0 0 0 0 0] E (eV): Cij 0:C2s 0:C2py 0:C2pz 0:C2px 1:C2s 1:C2py 1:C2pz 1:C2px -70.7565: ( 0.7046, 0.0000) ( 0.0000, 0.0000) ( -0.0535, 0.0000) ( -0.0268, 0.0000) ( 0.7046, 0.0000) ( 0.0000, 0.0000) ( -0.0535, 0.0000) ( -0.0268, 0.0000) -17.6342: ( 0.3441, 0.0000) ( 0.0000, 0.0000) ( -0.5525, 0.0000) ( -0.2763, 0.0000) ( -0.3441, 0.0000) ( 0.0000, 0.0000) ( 0.5525, 0.0000) ( 0.2763, 0.0000) -13.7525: ( 0.0000, 0.0000) ( -0.2885, 0.0000) ( -0.2887, 0.0000) ( 0.5774, 0.0000) ( 0.0000, 0.0000) ( 0.2885, 0.0000) ( 0.2887, 0.0000) ( -0.5774, 0.0000) -13.7525: ( 0.0000, 0.0000) ( 0.6454, 0.0000) ( -0.1292, 0.0000) ( 0.2583, 0.0000) ( 0.0000, 0.0000) ( -0.6454, 0.0000) ( 0.1292, 0.0000) ( -0.2583, 0.0000) -1.2393: ( 0.6178, 0.0000) ( 0.0000, 0.0000) ( 0.3077, 0.0000) ( 0.1539, 0.0000) ( -0.6178, 0.0000) ( 0.0000, 0.0000) ( -0.3077, 0.0000) ( -0.1539, 0.0000) 11.3358: ( 0.0000, 0.0000) ( 0.6455, 0.0000) ( -0.1291, 0.0000) ( 0.2582, 0.0000) ( 0.0000, 0.0000) ( 0.6455, 0.0000) ( -0.1291, 0.0000) ( 0.2582, 0.0000) 11.3358: ( 0.0000, 0.0000) ( -0.2886, 0.0000) ( -0.2887, 0.0000) ( 0.5774, 0.0000) ( 0.0000, 0.0000) ( -0.2886, 0.0000) ( -0.2887, 0.0000) ( 0.5774, 0.0000) 11.9275: ( 0.0598, 0.0000) ( 0.0000, 0.0000) ( 0.6302, 0.0000) ( 0.3151, 0.0000) ( 0.0598, 0.0000) ( 0.0000, 0.0000) ( 0.6302, 0.0000) ( 0.3151, 0.0000) Molecular orbitals: E( 0)=-70.7565: +0.70[2sC0]-0.05[2pzC0]-0.03[2pxC0]+0.70[2sC1]-0.05[2pzC1]-0.03[2pxC1] E( 1)=-17.6342: +0.34[2sC0]-0.55[2pzC0]-0.28[2pxC0]-0.34[2sC1]+0.55[2pzC1]+0.28[2pxC1] E( 2)=-13.7525: -0.29[2pyC0]-0.29[2pzC0]+0.58[2pxC0]+0.29[2pyC1]+0.29[2pzC1]-0.58[2pxC1] E( 3)=-13.7525: +0.65[2pyC0]-0.13[2pzC0]+0.26[2pxC0]-0.65[2pyC1]+0.13[2pzC1]-0.26[2pxC1] E( 4)= -1.2393: +0.62[2sC0]+0.31[2pzC0]+0.15[2pxC0]-0.62[2sC1]-0.31[2pzC1]-0.15[2pxC1] E( 5)= 11.3358: +0.65[2pyC0]-0.13[2pzC0]+0.26[2pxC0]+0.65[2pyC1]-0.13[2pzC1]+0.26[2pxC1] E( 6)= 11.3358: -0.29[2pyC0]-0.29[2pzC0]+0.58[2pxC0]-0.29[2pyC1]-0.29[2pzC1]+0.58[2pxC1] E( 7)= 11.9275: +0.06[2sC0]+0.63[2pzC0]+0.32[2pxC0]+0.06[2sC1]+0.63[2pzC1]+0.32[2pxC1]