-------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE: LaNiO3 LATTICE = R :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.31283 10.31283 24.84273 :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL MODE OF CALCULATION IS = RELA SELFCONSISTENT CYCLE-NUMBER = 63 NOT EQUIV ATOM Ni1 LOCAL ROTATION MATRIX 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 1 POSITION: 0.000 0.000 0.000 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 NOT EQUIV ATOM Ni2 LOCAL ROTATION MATRIX 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 1 POSITION: 0.500 0.500 0.500 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 NOT EQUIV ATOM La1 LOCAL ROTATION MATRIX 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 1 POSITION: 0.750 0.750 0.750 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 2 POSITION: 0.250 0.250 0.250 -1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 -1.00000 NOT EQUIV ATOM O 1 LOCAL ROTATION MATRIX 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 1 POSITION: 0.750 0.204 0.296 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 2 POSITION: 0.296 0.750 0.204 0.00000 0.00000 1.00000 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 EQUIV ATOM 3 POSITION: 0.204 0.296 0.750 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 1.00000 0.00000 0.00000 EQUIV ATOM 4 POSITION: 0.250 0.796 0.704 -1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 -1.00000 EQUIV ATOM 5 POSITION: 0.704 0.250 0.796 0.00000 0.00000 -1.00000 -1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 EQUIV ATOM 6 POSITION: 0.796 0.704 0.250 0.00000 -1.00000 0.00000 0.00000 0.00000 -1.00000 -1.00000 0.00000 0.00000 NON-SPINPOLARIZED CALCULATION allocation of V,clm,clmsp,exc,vxc: 11 MB allocation of X(nkk) arrays: 0 MB :FFT global FFT-parameters: 96 96 96 Factor: 2.00 :FFT local FFT-parameters: 96 96 96 :FFT allocation of cfft,cfft1,ust,fft: 84 MB 1 ------------------------------ M U L T I P O L M O M E N T S ------------------------------ ATOM= 1 Ni1 Z=28.00 LM= 10 POSITION= 0.000 0.000 0.000 L= 0 M= 0 SPHERE MM = 0.733082776 0.000000000 L= 2 M= 0 SPHERE MM = -0.001719604 0.000000000 L= 4 M= 0 SPHERE MM = -0.103664034 0.000000000 L= 4 M= 3 SPHERE MM = -0.112136853 0.049882214 L= 6 M= 0 SPHERE MM = -0.039441208 0.000000000 L= 6 M= 3 SPHERE MM = 0.015810666 -0.007698300 L= 6 M= 6 SPHERE MM = -0.015102219 0.019099447 L= 4 M=-3 SPHERE MM = 0.112136853 0.049882214 L= 6 M=-3 SPHERE MM = -0.015810666 -0.007698300 L= 6 M=-6 SPHERE MM = -0.015102219 -0.019099447 ATOM= 2 Ni2 Z=28.00 LM= 10 POSITION= 0.500 0.500 0.500 L= 0 M= 0 SPHERE MM = 0.733242099 0.000000000 L= 2 M= 0 SPHERE MM = -0.001756185 0.000000000 L= 4 M= 0 SPHERE MM = -0.103226134 0.000000000 L= 4 M= 3 SPHERE MM = -0.111409485 -0.049497855 L= 6 M= 0 SPHERE MM = -0.039443157 0.000000000 L= 6 M= 3 SPHERE MM = 0.015815479 0.007699173 L= 6 M= 6 SPHERE MM = -0.015100212 -0.019100870 L= 4 M=-3 SPHERE MM = 0.111409485 -0.049497855 L= 6 M=-3 SPHERE MM = -0.015815479 0.007699173 L= 6 M=-6 SPHERE MM = -0.015100212 0.019100870 ATOM= 3 La1 Z=57.00 LM= 17 POSITION= 0.750 0.750 0.750 L= 0 M= 0 SPHERE MM = 0.913900039 0.000000000 L= 1 M= 0 SPHERE MM = 0.000001464 0.000000000 L= 2 M= 0 SPHERE MM = 0.029012155 0.000000000 L= 3 M= 0 SPHERE MM = -0.000020077 0.000000000 L= 3 M= 3 SPHERE MM = 0.000008520 -0.057559665 L= 4 M= 0 SPHERE MM = -0.163426052 0.000000000 L= 4 M= 3 SPHERE MM = -0.061125841 -0.000011196 L= 5 M= 0 SPHERE MM = -0.000017841 0.000000000 L= 5 M= 3 SPHERE MM = -0.000001346 0.673450310 L= 6 M= 0 SPHERE MM = 1.152221108 0.000000000 L= 6 M= 3 SPHERE MM = -0.589858708 0.000013518 L= 6 M= 6 SPHERE MM = 0.917163099 -0.000048763 L= 3 M=-3 SPHERE MM = -0.000008520 -0.057559665 L= 4 M=-3 SPHERE MM = 0.061125841 -0.000011196 L= 5 M=-3 SPHERE MM = 0.000001346 0.673450310 L= 6 M=-3 SPHERE MM = 0.589858708 0.000013518 L= 6 M=-6 SPHERE MM = 0.917163099 0.000048763 ATOM= 4 O 1 Z= 8.00 LM= 49 POSITION= 0.250 0.250 0.250 L= 0 M= 0 SPHERE MM = 0.067979734 0.000000000 L= 1 M= 0 SPHERE MM = 0.000002906 0.000000000 L= 1 M= 1 SPHERE MM = -0.005494937 0.003175344 L= 2 M= 0 SPHERE MM = 0.004726751 0.000000000 L= 2 M= 1 SPHERE MM = -0.007751022 -0.013414113 L= 2 M= 2 SPHERE MM = 0.003593319 -0.006242094 L= 3 M= 0 SPHERE MM = 0.000016328 0.000000000 L= 3 M= 1 SPHERE MM = 0.011480426 -0.006634602 L= 3 M= 2 SPHERE MM = 0.019728275 0.011368219 L= 3 M= 3 SPHERE MM = 0.000010509 0.031405420 L= 4 M= 0 SPHERE MM = 0.033034560 0.000000000 L= 4 M= 1 SPHERE MM = 0.012205868 0.021142152 L= 4 M= 2 SPHERE MM = 0.022022129 -0.038139176 L= 4 M= 3 SPHERE MM = 0.037835871 0.000006058 L= 4 M= 4 SPHERE MM = 0.014241144 0.024676260 L= 5 M= 0 SPHERE MM = 0.000002283 0.000000000 L= 5 M= 1 SPHERE MM = -0.005776834 0.003351387 L= 5 M= 2 SPHERE MM = -0.001702167 -0.000980902 L= 5 M= 3 SPHERE MM = 0.000013581 0.010736319 L= 5 M= 4 SPHERE MM = -0.013863688 0.008020410 L= 5 M= 5 SPHERE MM = -0.004751799 -0.002736368 L= 6 M= 0 SPHERE MM = -0.007704998 0.000000000 L= 6 M= 1 SPHERE MM = 0.006659394 0.011537617 L= 6 M= 2 SPHERE MM = -0.008942061 0.015478981 L= 6 M= 3 SPHERE MM = 0.002357611 0.000001427 L= 6 M= 4 SPHERE MM = 0.008775162 0.015222842 L= 6 M= 5 SPHERE MM = -0.006989725 0.012079121 L= 6 M= 6 SPHERE MM = -0.000174649 -0.000006705 L= 1 M=-1 SPHERE MM = 0.005494937 0.003175344 L= 2 M=-1 SPHERE MM = 0.007751022 -0.013414113 L= 2 M=-2 SPHERE MM = 0.003593319 0.006242094 L= 3 M=-1 SPHERE MM = -0.011480426 -0.006634602 L= 3 M=-2 SPHERE MM = 0.019728275 -0.011368219 L= 3 M=-3 SPHERE MM = -0.000010509 0.031405420 L= 4 M=-1 SPHERE MM = -0.012205868 0.021142152 L= 4 M=-2 SPHERE MM = 0.022022129 0.038139176 L= 4 M=-3 SPHERE MM = -0.037835871 0.000006058 L= 4 M=-4 SPHERE MM = 0.014241144 -0.024676260 L= 5 M=-1 SPHERE MM = 0.005776834 0.003351387 L= 5 M=-2 SPHERE MM = -0.001702167 0.000980902 L= 5 M=-3 SPHERE MM = -0.000013581 0.010736319 L= 5 M=-4 SPHERE MM = -0.013863688 -0.008020410 L= 5 M=-5 SPHERE MM = 0.004751799 -0.002736368 L= 6 M=-1 SPHERE MM = -0.006659394 0.011537617 L= 6 M=-2 SPHERE MM = -0.008942061 -0.015478981 L= 6 M=-3 SPHERE MM = -0.002357611 0.000001427 L= 6 M=-4 SPHERE MM = 0.008775162 -0.015222842 L= 6 M=-5 SPHERE MM = 0.006989725 0.012079121 L= 6 M=-6 SPHERE MM = -0.000174649 0.000006705 ATOM= 1 Ni1 Z=28.00 LM= 10 POSITION= 0.000 0.000 0.000 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.618299936 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.000494372 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.013594086 0.000000000 L= 4 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.012964894 -0.003680170 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.038010807 0.000000000 L= 6 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.015289506 0.007436023 L= 6 M= 6 PLANE WAVE MULTIPOLMOMENT = 0.014603048 -0.018420680 L= 4 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.012964894 -0.003680170 L= 6 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.015289506 0.007436023 L= 6 M=-6 PLANE WAVE MULTIPOLMOMENT = 0.014603048 0.018420680 ATOM= 2 Ni2 Z=28.00 LM= 10 POSITION= 0.500 0.500 0.500 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.618253534 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.000502737 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.013326284 0.000000000 L= 4 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.012548663 0.003459164 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.038012480 0.000000000 L= 6 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.015293833 -0.007436964 L= 6 M= 6 PLANE WAVE MULTIPOLMOMENT = 0.014601179 0.018422036 L= 4 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.012548663 0.003459164 L= 6 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.015293833 -0.007436964 L= 6 M=-6 PLANE WAVE MULTIPOLMOMENT = 0.014601179 -0.018422036 ATOM= 3 La1 Z=57.00 LM= 17 POSITION= 0.750 0.750 0.750 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 2.897596112 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.000001368 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.030386516 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.000035841 0.000000000 L= 3 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.000017075 0.053218334 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.164506085 0.000000000 L= 4 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.067134985 0.000011003 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.000017953 0.000000000 L= 5 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.000000009 -0.652587520 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = -1.130290389 0.000000000 L= 6 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.571884962 -0.000014736 L= 6 M= 6 PLANE WAVE MULTIPOLMOMENT = -0.918037459 0.000044095 L= 3 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.000017075 0.053218334 L= 4 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.067134985 0.000011003 L= 5 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.000000009 -0.652587520 L= 6 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.571884962 -0.000014736 L= 6 M=-6 PLANE WAVE MULTIPOLMOMENT = -0.918037459 -0.000044095 ATOM= 4 O 1 Z= 8.00 LM= 49 POSITION= 0.750 0.204 0.296 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.976653730 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.000002892 0.000000000 L= 1 M= 1 PLANE WAVE MULTIPOLMOMENT = 0.004223850 -0.002433831 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.005168956 0.000000000 L= 2 M= 1 PLANE WAVE MULTIPOLMOMENT = 0.013589339 0.023529380 L= 2 M= 2 PLANE WAVE MULTIPOLMOMENT = -0.007917919 0.013726497 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.000015429 0.000000000 L= 3 M= 1 PLANE WAVE MULTIPOLMOMENT = -0.010958509 0.006332953 L= 3 M= 2 PLANE WAVE MULTIPOLMOMENT = -0.018183359 -0.010477505 L= 3 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.000009973 -0.029521548 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.031130073 0.000000000 L= 4 M= 1 PLANE WAVE MULTIPOLMOMENT = -0.011598730 -0.020090495 L= 4 M= 2 PLANE WAVE MULTIPOLMOMENT = -0.020966209 0.036310498 L= 4 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.035691133 -0.000005731 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.013595290 -0.023557045 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.000002286 0.000000000 L= 5 M= 1 PLANE WAVE MULTIPOLMOMENT = 0.005610894 -0.003254997 L= 5 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.001672377 0.000963778 L= 5 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.000013114 -0.010311244 L= 5 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.013356073 -0.007726835 L= 5 M= 5 PLANE WAVE MULTIPOLMOMENT = 0.004509329 0.002596595 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.007899258 0.000000000 L= 6 M= 1 PLANE WAVE MULTIPOLMOMENT = -0.006703650 -0.011614217 L= 6 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.008977175 -0.015540103 L= 6 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.002426153 -0.000001374 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.008849581 -0.015351006 L= 6 M= 5 PLANE WAVE MULTIPOLMOMENT = 0.007027538 -0.012145430 L= 6 M= 6 PLANE WAVE MULTIPOLMOMENT = 0.000286557 0.000006487 L= 1 M=-1 PLANE WAVE MULTIPOLMOMENT = -0.004223850 -0.002433831 L= 2 M=-1 PLANE WAVE MULTIPOLMOMENT = -0.013589339 0.023529380 L= 2 M=-2 PLANE WAVE MULTIPOLMOMENT = -0.007917919 -0.013726497 L= 3 M=-1 PLANE WAVE MULTIPOLMOMENT = 0.010958509 0.006332953 L= 3 M=-2 PLANE WAVE MULTIPOLMOMENT = -0.018183359 0.010477505 L= 3 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.000009973 -0.029521548 L= 4 M=-1 PLANE WAVE MULTIPOLMOMENT = 0.011598730 -0.020090495 L= 4 M=-2 PLANE WAVE MULTIPOLMOMENT = -0.020966209 -0.036310498 L= 4 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.035691133 -0.000005731 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.013595290 0.023557045 L= 5 M=-1 PLANE WAVE MULTIPOLMOMENT = -0.005610894 -0.003254997 L= 5 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.001672377 -0.000963778 L= 5 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.000013114 -0.010311244 L= 5 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.013356073 0.007726835 L= 5 M=-5 PLANE WAVE MULTIPOLMOMENT = -0.004509329 0.002596595 L= 6 M=-1 PLANE WAVE MULTIPOLMOMENT = 0.006703650 -0.011614217 L= 6 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.008977175 0.015540103 L= 6 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.002426153 -0.000001374 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.008849581 0.015351006 L= 6 M=-5 PLANE WAVE MULTIPOLMOMENT = -0.007027538 -0.012145430 L= 6 M=-6 PLANE WAVE MULTIPOLMOMENT = 0.000286557 -0.000006487 ATOM= 1 Ni1 Z=28.00 LM= 10 POSITION= 0.000 0.000 0.000 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.351382712 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = -0.001225232 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.090069948 0.000000000 L= 4 M= 3 PSEUDO MULTIPOLMOMENT = -0.099171958 0.046202044 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.001430401 0.000000000 L= 6 M= 3 PSEUDO MULTIPOLMOMENT = 0.000521160 -0.000262277 L= 6 M= 6 PSEUDO MULTIPOLMOMENT = -0.000499171 0.000678767 L= 4 M=-3 PSEUDO MULTIPOLMOMENT = 0.099171958 0.046202044 L= 6 M=-3 PSEUDO MULTIPOLMOMENT = -0.000521160 -0.000262277 L= 6 M=-6 PSEUDO MULTIPOLMOMENT = -0.000499171 -0.000678767 ATOM= 2 Ni2 Z=28.00 LM= 10 POSITION= 0.500 0.500 0.500 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.351495634 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = -0.001253448 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.089899850 0.000000000 L= 4 M= 3 PSEUDO MULTIPOLMOMENT = -0.098860822 -0.046038691 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.001430677 0.000000000 L= 6 M= 3 PSEUDO MULTIPOLMOMENT = 0.000521646 0.000262209 L= 6 M= 6 PSEUDO MULTIPOLMOMENT = -0.000499033 -0.000678834 L= 4 M=-3 PSEUDO MULTIPOLMOMENT = 0.098860822 -0.046038691 L= 6 M=-3 PSEUDO MULTIPOLMOMENT = -0.000521646 0.000262209 L= 6 M=-6 PSEUDO MULTIPOLMOMENT = -0.000499033 0.000678834 ATOM= 3 La1 Z=57.00 LM= 17 POSITION= 0.750 0.750 0.750 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 3.811496151 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = 0.000000096 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = -0.001374361 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = 0.000015764 0.000000000 L= 3 M= 3 PSEUDO MULTIPOLMOMENT = -0.000008555 -0.004341330 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = 0.001080033 0.000000000 L= 4 M= 3 PSEUDO MULTIPOLMOMENT = 0.006009145 -0.000000193 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = 0.000000112 0.000000000 L= 5 M= 3 PSEUDO MULTIPOLMOMENT = -0.000001355 0.020862790 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = 0.021930719 0.000000000 L= 6 M= 3 PSEUDO MULTIPOLMOMENT = -0.017973746 -0.000001218 L= 6 M= 6 PSEUDO MULTIPOLMOMENT = -0.000874360 -0.000004668 L= 3 M=-3 PSEUDO MULTIPOLMOMENT = 0.000008555 -0.004341330 L= 4 M=-3 PSEUDO MULTIPOLMOMENT = -0.006009145 -0.000000193 L= 5 M=-3 PSEUDO MULTIPOLMOMENT = 0.000001355 0.020862790 L= 6 M=-3 PSEUDO MULTIPOLMOMENT = 0.017973746 -0.000001218 L= 6 M=-6 PSEUDO MULTIPOLMOMENT = -0.000874360 0.000004668 ATOM= 4 O 1 Z= 8.00 LM= 49 POSITION= 0.750 0.204 0.296 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.044633464 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = 0.000005798 0.000000000 L= 1 M= 1 PSEUDO MULTIPOLMOMENT = -0.001271087 0.000741512 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = -0.000442205 0.000000000 L= 2 M= 1 PSEUDO MULTIPOLMOMENT = 0.005838317 0.010115268 L= 2 M= 2 PSEUDO MULTIPOLMOMENT = -0.004324600 0.007484403 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = 0.000000899 0.000000000 L= 3 M= 1 PSEUDO MULTIPOLMOMENT = 0.000521917 -0.000301649 L= 3 M= 2 PSEUDO MULTIPOLMOMENT = 0.001544916 0.000890714 L= 3 M= 3 PSEUDO MULTIPOLMOMENT = 0.000000537 0.001883872 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = 0.001904487 0.000000000 L= 4 M= 1 PSEUDO MULTIPOLMOMENT = 0.000607138 0.001051657 L= 4 M= 2 PSEUDO MULTIPOLMOMENT = 0.001055920 -0.001828678 L= 4 M= 3 PSEUDO MULTIPOLMOMENT = 0.002144738 0.000000327 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.000645854 0.001119215 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = -0.000000004 0.000000000 L= 5 M= 1 PSEUDO MULTIPOLMOMENT = -0.000165940 0.000096390 L= 5 M= 2 PSEUDO MULTIPOLMOMENT = -0.000029790 -0.000017124 L= 5 M= 3 PSEUDO MULTIPOLMOMENT = 0.000000467 0.000425075 L= 5 M= 4 PSEUDO MULTIPOLMOMENT = -0.000507615 0.000293574 L= 5 M= 5 PSEUDO MULTIPOLMOMENT = -0.000242470 -0.000139773 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = 0.000194259 0.000000000 L= 6 M= 1 PSEUDO MULTIPOLMOMENT = -0.000044256 -0.000076600 L= 6 M= 2 PSEUDO MULTIPOLMOMENT = 0.000035114 -0.000061121 L= 6 M= 3 PSEUDO MULTIPOLMOMENT = -0.000068542 0.000000053 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = -0.000074420 -0.000128165 L= 6 M= 5 PSEUDO MULTIPOLMOMENT = 0.000037813 -0.000066309 L= 6 M= 6 PSEUDO MULTIPOLMOMENT = 0.000111907 -0.000000218 L= 1 M=-1 PSEUDO MULTIPOLMOMENT = 0.001271087 0.000741512 L= 2 M=-1 PSEUDO MULTIPOLMOMENT = -0.005838317 0.010115268 L= 2 M=-2 PSEUDO MULTIPOLMOMENT = -0.004324600 -0.007484403 L= 3 M=-1 PSEUDO MULTIPOLMOMENT = -0.000521917 -0.000301649 L= 3 M=-2 PSEUDO MULTIPOLMOMENT = 0.001544916 -0.000890714 L= 3 M=-3 PSEUDO MULTIPOLMOMENT = -0.000000537 0.001883872 L= 4 M=-1 PSEUDO MULTIPOLMOMENT = -0.000607138 0.001051657 L= 4 M=-2 PSEUDO MULTIPOLMOMENT = 0.001055920 0.001828678 L= 4 M=-3 PSEUDO MULTIPOLMOMENT = -0.002144738 0.000000327 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.000645854 -0.001119215 L= 5 M=-1 PSEUDO MULTIPOLMOMENT = 0.000165940 0.000096390 L= 5 M=-2 PSEUDO MULTIPOLMOMENT = -0.000029790 0.000017124 L= 5 M=-3 PSEUDO MULTIPOLMOMENT = -0.000000467 0.000425075 L= 5 M=-4 PSEUDO MULTIPOLMOMENT = -0.000507615 -0.000293574 L= 5 M=-5 PSEUDO MULTIPOLMOMENT = 0.000242470 -0.000139773 L= 6 M=-1 PSEUDO MULTIPOLMOMENT = 0.000044256 -0.000076600 L= 6 M=-2 PSEUDO MULTIPOLMOMENT = 0.000035114 0.000061121 L= 6 M=-3 PSEUDO MULTIPOLMOMENT = 0.000068542 0.000000053 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = -0.000074420 0.000128165 L= 6 M=-5 PSEUDO MULTIPOLMOMENT = -0.000037813 -0.000066309 L= 6 M=-6 PSEUDO MULTIPOLMOMENT = 0.000111907 0.000000218 1 ---------------------------------------- C O N V E R G E N C E PARAMETERS ---------------------------------------- CONVERGENCE PARAMETER FOR PSEUDOCHARGE: NCON= 9 MAXIMAL VALUE OF RMT(JATOM)*ABSK(NKK) : RK =34.57826 amass, r0: 58.7000007629395 8.813159614954700E-005 nuc: 44 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.99390E-01 :EFG001: EFG = -0.11604 *10**21 V / m**2 V20 TOT/SRF= -0.10050 0.00309 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05802 0.00000 0.00000 0.05802 0.00000 0.00000 0.00000 0.05802 0.00000 0.00000 0.05802 0.00000 0.00000 0.00000 -0.11604 0.00000 0.00000 -0.11604 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 amass, r0: 58.7000007629395 8.813159614954700E-005 nuc: 44 ATOMNUMBER= 2 Ni2 VCOUL-ZERO = 0.99087E-01 :EFG002: EFG = -0.12828 *10**21 V / m**2 V20 TOT/SRF= -0.11109 0.00299 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.06414 0.00000 0.00000 0.06414 0.00000 0.00000 0.00000 0.06414 0.00000 0.00000 0.06414 0.00000 0.00000 0.00000 -0.12828 0.00000 0.00000 -0.12828 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 amass, r0: 138.899993896484 1.174409824348975E-004 nuc: 156 ATOMNUMBER= 3 La1 VCOUL-ZERO = 0.32774E+00 :EFG003: EFG = 4.21441 *10**21 V / m**2 V20 TOT/SRF= 3.64979 0.01058 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.10720 0.00000 0.00000 -2.10720 0.00000 0.00000 0.00000 -2.10720 0.00000 0.00000 -2.10720 0.00000 0.00000 0.00000 4.21441 0.00000 0.00000 4.21441 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 amass, r0: 16.0000000000000 5.714245929693208E-005 nuc: 1 ATOMNUMBER= 4 O 1 VCOUL-ZERO = 0.74613E+00 :EFG004: EFG = 10.83442 *10**21 V / m**2 V20 TOT/SRF= -0.13233 -0.04719 V22 TOT/SRF= -2.85432 -0.17981 V22M TOT/SRF= -4.93887 -0.31135 V21 TOT/SRF= -3.72456 -0.28019 V21M TOT/SRF= 6.45395 0.48537 -2.77792 -4.93887 -3.72456 10.83442 0.00000 0.00000 -4.93887 2.93071 6.45395 0.00000 -5.62794 0.00000 -3.72456 6.45395 -0.15280 0.00000 0.00000 -5.20648 MAIN DIRECTIONS OF THE EFG -0.5771 1.0000 0.3386 1.0000 0.5768 -0.5877 0.7830 0.0004 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 118.7 :ETA004: ASYMM. ETA = 0.03890 XC-potentials inside spheres (XCPOT1) Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.88421 -0.87619 -0.00802 4 -0.88360 -0.87739 -0.00620 6 -0.88237 -0.87964 -0.00274 8 -0.88171 -0.88079 -0.00092 10 -0.88237 -0.87975 -0.00262 12 -0.88360 -0.87751 -0.00609 14 -0.88421 -0.87620 -0.00801 16 -0.88377 -0.87707 -0.00670 18 -0.88257 -0.87928 -0.00329 20 -0.88174 -0.88075 -0.00099 22 -0.88218 -0.88006 -0.00213 24 -0.88341 -0.87788 -0.00553 26 -0.88418 -0.87628 -0.00790 28 -0.88391 -0.87678 -0.00713 30 -0.88279 -0.87891 -0.00388 32 -0.88180 -0.88064 -0.00116 34 -0.88202 -0.88032 -0.00170 36 -0.88321 -0.87826 -0.00495 38 -0.86450 -0.84193 -0.02257 40 -0.86352 -0.84293 -0.02060 42 -0.85204 -0.85895 0.00691 44 -0.84614 -0.87538 0.02924 46 -0.84632 -0.87593 0.02961 48 -0.85202 -0.86005 0.00803 50 -0.86350 -0.84352 -0.01998 52 -0.86450 -0.84150 -0.02301 54 -0.85417 -0.85574 0.00157 56 -0.84627 -0.87342 0.02715 58 -0.84629 -0.87723 0.03094 60 -0.85018 -0.86327 0.01309 62 -0.86214 -0.84555 -0.01659 64 -0.86514 -0.84055 -0.02459 66 -0.85639 -0.85264 -0.00375 68 -0.84667 -0.87105 0.02437 70 -0.84630 -0.87799 0.03169 72 -0.84868 -0.86637 0.01769 74 -0.86044 -0.84796 -0.01248 76 -0.86485 -0.84028 -0.02457 78 -0.84719 -0.85502 0.00783 80 -0.87840 -0.88956 0.01116 82 -0.93355 -0.91074 -0.02281 84 -0.88197 -0.89159 0.00962 86 -0.84729 -0.85677 0.00948 88 -0.86483 -0.84043 -0.02440 90 -0.85121 -0.85075 -0.00045 92 -0.86547 -0.88353 0.01806 94 -0.93138 -0.90988 -0.02150 96 -0.89568 -0.89706 0.00138 98 -0.84516 -0.86186 0.01670 100 -0.86388 -0.84132 -0.02256 102 -0.85549 -0.84718 -0.00831 104 -0.85490 -0.87735 0.02245 106 -0.92578 -0.90778 -0.01800 108 -0.90854 -0.90185 -0.00669 110 -0.84577 -0.86745 0.02168 112 -0.87787 -0.87365 -0.00421 114 -0.87417 -0.87306 -0.00110 116 -0.85039 -0.88302 0.03263 118 -0.95462 -0.91886 -0.03576 120 -0.95792 -0.92049 -0.03743 122 -0.85324 -0.88496 0.03172 124 -0.87333 -0.87333 0.00000 126 -0.87842 -0.87352 -0.00490 128 -0.84658 -0.87893 0.03236 130 -0.93854 -0.91334 -0.02520 132 -0.96851 -0.92438 -0.04412 134 -0.86508 -0.89030 0.02522 136 -0.86725 -0.87328 0.00603 138 -0.88109 -0.87397 -0.00712 140 -0.84846 -0.87595 0.02749 142 -0.91892 -0.90707 -0.01185 144 -0.97455 -0.92672 -0.04784 146 -0.88246 -0.89638 0.01391 148 -0.86018 -0.87376 0.01359 150 -0.88810 -0.88398 -0.00412 152 -0.86757 -0.85913 -0.00845 154 -0.84701 -0.86735 0.02035 156 -0.88342 -0.89852 0.01510 158 -0.84879 -0.86955 0.02076 160 -0.86634 -0.85842 -0.00792 162 -0.88798 -0.88376 -0.00422 164 -0.87324 -0.86380 -0.00945 166 -0.84465 -0.86141 0.01676 168 -0.88128 -0.89702 0.01574 170 -0.85479 -0.87651 0.02173 172 -0.86016 -0.85549 -0.00466 174 -0.88679 -0.88168 -0.00510 176 -0.87812 -0.86912 -0.00900 178 -0.84565 -0.85699 0.01134 180 -0.87605 -0.89337 0.01732 182 -0.86261 -0.88351 0.02090 184 -0.85409 -0.85441 0.00032 186 -0.86016 -0.86760 0.00744 188 -0.86074 -0.86278 0.00205 190 -0.85930 -0.83014 -0.02916 192 -0.86020 -0.86435 0.00415 194 -0.86066 -0.86619 0.00553 196 -0.85935 -0.83032 -0.02903 198 -0.86022 -0.86077 0.00055 200 -0.86057 -0.86922 0.00866 202 -0.85946 -0.83117 -0.02830 204 -0.86022 -0.85698 -0.00324 206 -0.86046 -0.87179 0.01134 208 -0.85963 -0.83264 -0.02699 210 -0.86020 -0.85308 -0.00711 212 -0.86035 -0.87383 0.01348 214 -0.85982 -0.83471 -0.02512 216 -0.86013 -0.84919 -0.01095 218 -0.86025 -0.87527 0.01503 220 -0.86004 -0.83730 -0.02273 222 -0.86004 -0.84541 -0.01463 224 -0.88321 -0.89841 0.01521 226 -0.84684 -0.86630 0.01946 228 -0.86930 -0.86045 -0.00885 230 -0.88818 -0.88411 -0.00407 232 -0.87050 -0.86134 -0.00916 234 -0.84540 -0.86423 0.01882 236 -0.88277 -0.89806 0.01528 238 -0.85148 -0.87298 0.02150 240 -0.86327 -0.85675 -0.00653 242 -0.88752 -0.88294 -0.00458 244 -0.87579 -0.86642 -0.00937 246 -0.84475 -0.85898 0.01423 248 -0.87901 -0.89544 0.01643 250 -0.85856 -0.88005 0.02150 252 -0.85706 -0.85470 -0.00236 254 -0.88579 -0.88003 -0.00577 256 -0.88023 -0.87181 -0.00842 258 -0.84726 -0.85548 0.00822 260 -0.96104 -0.92121 -0.03983 262 -0.95093 -0.91805 -0.03288 264 -0.84976 -0.88264 0.03287 266 -0.87580 -0.87347 -0.00233 268 -0.87650 -0.87328 -0.00322 270 -0.84768 -0.88084 0.03316 272 -0.94710 -0.91622 -0.03088 274 -0.96378 -0.92261 -0.04117 276 -0.85837 -0.88752 0.02915 278 -0.87046 -0.87325 0.00279 280 -0.87994 -0.87376 -0.00618 282 -0.84692 -0.87730 0.03039 284 -0.92908 -0.91027 -0.01881 286 -0.97209 -0.92576 -0.04633 288 -0.87320 -0.89327 0.02007 290 -0.86378 -0.87344 0.00966 292 -0.88187 -0.87413 -0.00774 294 -0.85095 -0.87487 0.02392 296 -0.90832 -0.90380 -0.00452 298 -0.93332 -0.91069 -0.02264 300 -0.87524 -0.88868 0.01343 302 -0.84902 -0.85444 0.00542 304 -0.86495 -0.84026 -0.02469 306 -0.84910 -0.85281 0.00370 308 -0.87173 -0.88658 0.01485 310 -0.93291 -0.91047 -0.02244 312 -0.88885 -0.89439 0.00555 314 -0.84595 -0.85925 0.01329 316 -0.86447 -0.84078 -0.02369 318 -0.85338 -0.84888 -0.00450 320 -0.85981 -0.88044 0.02063 322 -0.92900 -0.90898 -0.02002 324 -0.90230 -0.89955 -0.00275 326 -0.84506 -0.86460 0.01954 328 -0.86304 -0.84204 -0.02100 330 -0.85748 -0.84566 -0.01181 332 -0.85086 -0.87427 0.02341 334 -0.84613 -0.87618 0.03005 336 -0.84637 -0.87509 0.02872 338 -0.85304 -0.85843 0.00539 340 -0.86404 -0.84267 -0.02137 342 -0.86406 -0.84215 -0.02191 344 -0.85309 -0.85734 0.00425 346 -0.84618 -0.87446 0.02828 348 -0.84630 -0.87665 0.03035 350 -0.85106 -0.86167 0.01060 352 -0.86286 -0.84448 -0.01838 354 -0.86487 -0.84096 -0.02391 356 -0.85528 -0.85417 -0.00111 358 -0.84643 -0.87228 0.02585 360 -0.84630 -0.87768 0.03138 362 -0.84938 -0.86484 0.01546 364 -0.86133 -0.84671 -0.01462 366 -0.86534 -0.84027 -0.02507 368 -0.85748 -0.85115 -0.00633 370 -0.84700 -0.86972 0.02272 372 -0.88172 -0.88079 -0.00093 374 -0.88247 -0.87958 -0.00289 376 -0.88368 -0.87734 -0.00635 378 -0.88422 -0.87619 -0.00803 380 -0.88368 -0.87723 -0.00646 382 -0.88247 -0.87946 -0.00301 384 -0.88172 -0.88078 -0.00094 386 -0.88227 -0.87991 -0.00236 388 -0.88351 -0.87769 -0.00582 390 -0.88420 -0.87623 -0.00797 392 -0.88384 -0.87692 -0.00692 394 -0.88268 -0.87910 -0.00358 396 -0.88176 -0.88070 -0.00106 398 -0.88210 -0.88019 -0.00191 400 -0.88331 -0.87807 -0.00524 402 -0.88415 -0.87634 -0.00781 404 -0.88397 -0.87666 -0.00731 406 -0.88289 -0.87871 -0.00418 ATOM 1 AT RMT: SIGMA OF V-XC FIT: 0.18769E-01 ATOM 1 LARGEST SIGMA AT R(781)= 1.730 and MAX DIFF: 0.18769E-01 0.53355E-01 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.88359 -0.87700 -0.00659 4 -0.88240 -0.87924 -0.00316 6 -0.88157 -0.88061 -0.00096 8 -0.88202 -0.87980 -0.00223 10 -0.88324 -0.87758 -0.00566 12 -0.88401 -0.87608 -0.00793 14 -0.88374 -0.87670 -0.00703 16 -0.88261 -0.87887 -0.00374 18 -0.88163 -0.88052 -0.00111 20 -0.88186 -0.88008 -0.00179 22 -0.88304 -0.87796 -0.00508 24 -0.88395 -0.87620 -0.00775 26 -0.88386 -0.87645 -0.00741 28 -0.88283 -0.87848 -0.00434 30 -0.88173 -0.88037 -0.00136 32 -0.88173 -0.88030 -0.00143 34 -0.88283 -0.87835 -0.00448 36 -0.88386 -0.87638 -0.00748 38 -0.86436 -0.84183 -0.02253 40 -0.85405 -0.85677 0.00272 42 -0.84651 -0.87413 0.02762 44 -0.84621 -0.87686 0.03065 46 -0.85011 -0.86214 0.01204 48 -0.86206 -0.84472 -0.01734 50 -0.86500 -0.84071 -0.02429 52 -0.85623 -0.85361 -0.00262 54 -0.84689 -0.87188 0.02499 56 -0.84629 -0.87781 0.03152 58 -0.84857 -0.86531 0.01674 60 -0.86039 -0.84701 -0.01338 62 -0.86532 -0.84010 -0.02521 64 -0.85837 -0.85062 -0.00775 66 -0.84759 -0.86926 0.02167 68 -0.84635 -0.87819 0.03184 70 -0.84743 -0.86830 0.02087 72 -0.85844 -0.84965 -0.00879 74 -0.86531 -0.84001 -0.02530 76 -0.85093 -0.85221 0.00128 78 -0.86902 -0.88578 0.01675 80 -0.93236 -0.91051 -0.02185 82 -0.89241 -0.89535 0.00294 84 -0.84452 -0.85989 0.01537 86 -0.86378 -0.84074 -0.02305 88 -0.85508 -0.84836 -0.00672 90 -0.85793 -0.87961 0.02168 92 -0.92757 -0.90882 -0.01875 94 -0.90569 -0.90043 -0.00525 96 -0.84445 -0.86537 0.02091 98 -0.86195 -0.84210 -0.01985 100 -0.85886 -0.84522 -0.01364 102 -0.85002 -0.87344 0.02342 104 -0.91954 -0.90595 -0.01359 106 -0.91714 -0.90470 -0.01244 108 -0.84784 -0.87125 0.02341 110 -0.85910 -0.84421 -0.01489 112 -0.87763 -0.87343 -0.00420 114 -0.84797 -0.88057 0.03260 116 -0.94300 -0.91555 -0.02746 118 -0.96643 -0.92346 -0.04297 120 -0.86096 -0.88818 0.02721 122 -0.86813 -0.87264 0.00451 124 -0.88054 -0.87378 -0.00676 126 -0.84850 -0.87721 0.02871 128 -0.92420 -0.90949 -0.01471 130 -0.97358 -0.92636 -0.04722 132 -0.87743 -0.89414 0.01671 134 -0.86113 -0.87291 0.01178 136 -0.88197 -0.87400 -0.00798 138 -0.85323 -0.87494 0.02170 140 -0.90324 -0.90300 -0.00025 142 -0.97630 -0.92756 -0.04873 144 -0.89776 -0.90063 0.00287 146 -0.85398 -0.87392 0.01994 148 -0.88206 -0.87398 -0.00808 150 -0.87191 -0.86259 -0.00932 152 -0.84577 -0.86335 0.01758 154 -0.88231 -0.89784 0.01554 156 -0.85264 -0.87429 0.02164 158 -0.86120 -0.85561 -0.00559 160 -0.88688 -0.88206 -0.00482 162 -0.87692 -0.86772 -0.00920 164 -0.84592 -0.85845 0.01253 166 -0.87783 -0.89482 0.01699 168 -0.86036 -0.88142 0.02106 170 -0.85493 -0.85400 -0.00093 172 -0.88488 -0.87875 -0.00613 174 -0.88108 -0.87301 -0.00807 176 -0.84896 -0.85537 0.00641 178 -0.87091 -0.88990 0.01899 180 -0.86874 -0.88804 0.01930 182 -0.84939 -0.85443 0.00504 184 -0.88186 -0.87417 -0.00769 186 -0.86005 -0.86749 0.00744 188 -0.85918 -0.83054 -0.02864 190 -0.86066 -0.85900 -0.00166 192 -0.86001 -0.87032 0.01032 194 -0.85925 -0.83167 -0.02758 196 -0.86065 -0.85515 -0.00550 198 -0.85998 -0.87266 0.01268 200 -0.85935 -0.83341 -0.02594 202 -0.86059 -0.85124 -0.00935 204 -0.85996 -0.87444 0.01448 206 -0.85949 -0.83572 -0.02377 208 -0.86048 -0.84739 -0.01309 210 -0.85997 -0.87560 0.01563 212 -0.85964 -0.83853 -0.02111 214 -0.86032 -0.84369 -0.01663 216 -0.86000 -0.87611 0.01611 218 -0.85979 -0.84176 -0.01803 220 -0.86013 -0.84027 -0.01985 222 -0.86006 -0.87597 0.01591 224 -0.84952 -0.87076 0.02124 226 -0.86434 -0.85710 -0.00725 228 -0.88750 -0.88311 -0.00438 230 -0.87452 -0.86509 -0.00942 232 -0.84544 -0.86070 0.01525 234 -0.88043 -0.89659 0.01616 236 -0.85632 -0.87787 0.02155 238 -0.85803 -0.85456 -0.00347 240 -0.88601 -0.88059 -0.00542 242 -0.87911 -0.87039 -0.00873 244 -0.84713 -0.85666 0.00954 246 -0.87461 -0.89257 0.01796 248 -0.86457 -0.88484 0.02027 250 -0.85201 -0.85395 0.00195 252 -0.88349 -0.87658 -0.00691 254 -0.88281 -0.87550 -0.00732 256 -0.85130 -0.85459 0.00329 258 -0.86690 -0.88688 0.01998 260 -0.96115 -0.92143 -0.03972 262 -0.85489 -0.88548 0.03059 264 -0.87122 -0.87270 0.00148 266 -0.87928 -0.87361 -0.00567 268 -0.84758 -0.87875 0.03117 270 -0.93400 -0.91260 -0.02139 272 -0.97057 -0.92511 -0.04546 274 -0.86855 -0.89107 0.02252 276 -0.86473 -0.87270 0.00797 278 -0.88143 -0.87391 -0.00752 280 -0.85047 -0.87595 0.02547 282 -0.91385 -0.90627 -0.00758 284 -0.97548 -0.92718 -0.04830 286 -0.88728 -0.89734 0.01006 288 -0.85748 -0.87331 0.01583 290 -0.88218 -0.87402 -0.00816 292 -0.85650 -0.87417 0.01767 294 -0.89272 -0.89972 0.00700 296 -0.97602 -0.92749 -0.04853 298 -0.88547 -0.89257 0.00710 300 -0.84558 -0.85735 0.01177 302 -0.86434 -0.84034 -0.02400 304 -0.85301 -0.85019 -0.00281 306 -0.86314 -0.88271 0.01957 308 -0.93039 -0.90982 -0.02057 310 -0.89921 -0.89798 -0.00122 312 -0.84410 -0.86257 0.01847 314 -0.86299 -0.84132 -0.02167 316 -0.85705 -0.84670 -0.01036 318 -0.85353 -0.87652 0.02299 320 -0.92394 -0.90753 -0.01642 322 -0.91170 -0.90268 -0.00902 324 -0.84568 -0.86827 0.02259 326 -0.86065 -0.84306 -0.01759 328 -0.86044 -0.84393 -0.01651 330 -0.84746 -0.87042 0.02296 332 -0.91443 -0.90410 -0.01033 334 -0.84618 -0.87618 0.03000 336 -0.85101 -0.86053 0.00952 338 -0.86277 -0.84372 -0.01905 340 -0.86472 -0.84121 -0.02351 342 -0.85513 -0.85518 0.00004 344 -0.84667 -0.87306 0.02639 346 -0.84625 -0.87740 0.03115 348 -0.84929 -0.86374 0.01445 350 -0.86126 -0.84582 -0.01545 352 -0.86520 -0.84034 -0.02486 354 -0.85731 -0.85209 -0.00522 356 -0.84719 -0.87061 0.02342 358 -0.84633 -0.87807 0.03174 360 -0.84795 -0.86683 0.01889 362 -0.85945 -0.84829 -0.01115 364 -0.86535 -0.83999 -0.02536 366 -0.85938 -0.84921 -0.01016 368 -0.84808 -0.86784 0.01976 370 -0.84637 -0.87817 0.03180 372 -0.88211 -0.87964 -0.00247 374 -0.88334 -0.87740 -0.00593 376 -0.88403 -0.87604 -0.00798 378 -0.88367 -0.87685 -0.00682 380 -0.88251 -0.87906 -0.00345 382 -0.88160 -0.88057 -0.00102 384 -0.88194 -0.87994 -0.00200 386 -0.88314 -0.87777 -0.00537 388 -0.88398 -0.87613 -0.00785 390 -0.88380 -0.87657 -0.00723 392 -0.88272 -0.87868 -0.00404 394 -0.88167 -0.88045 -0.00122 396 -0.88179 -0.88020 -0.00160 398 -0.88294 -0.87816 -0.00478 400 -0.88390 -0.87628 -0.00762 402 -0.88391 -0.87634 -0.00756 404 -0.88293 -0.87829 -0.00464 406 -0.88179 -0.88027 -0.00152 ATOM 2 AT RMT: SIGMA OF V-XC FIT: 0.18728E-01 ATOM 2 LARGEST SIGMA AT R(781)= 1.730 and MAX DIFF: 0.18728E-01 0.53205E-01 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.68608 -0.68343 -0.00265 4 -0.68512 -0.68246 -0.00265 6 -0.68483 -0.68257 -0.00227 8 -0.68553 -0.68365 -0.00188 10 -0.68651 -0.68468 -0.00183 12 -0.68684 -0.68467 -0.00217 14 -0.68624 -0.68364 -0.00260 16 -0.68525 -0.68256 -0.00269 18 -0.68481 -0.68246 -0.00234 20 -0.68537 -0.68344 -0.00193 22 -0.68637 -0.68456 -0.00181 24 -0.68685 -0.68476 -0.00209 26 -0.68639 -0.68385 -0.00254 28 -0.68540 -0.68270 -0.00271 30 -0.68481 -0.68239 -0.00242 32 -0.68522 -0.68323 -0.00198 34 -0.68621 -0.68442 -0.00180 36 -0.68684 -0.68482 -0.00202 38 -0.69249 -0.69600 0.00351 40 -0.68796 -0.68652 -0.00145 42 -0.68583 -0.68286 -0.00296 44 -0.68808 -0.68845 0.00037 46 -0.69239 -0.69869 0.00630 48 -0.69491 -0.70325 0.00834 50 -0.69322 -0.69760 0.00439 52 -0.68861 -0.68787 -0.00073 54 -0.68594 -0.68284 -0.00310 56 -0.68739 -0.68696 -0.00043 58 -0.69176 -0.69710 0.00534 60 -0.69470 -0.70323 0.00853 62 -0.69385 -0.69908 0.00523 64 -0.68932 -0.68937 0.00005 66 -0.68616 -0.68308 -0.00308 68 -0.68680 -0.68566 -0.00114 70 -0.69108 -0.69539 0.00431 72 -0.69438 -0.70289 0.00851 74 -0.69436 -0.70040 0.00604 76 -0.68854 -0.68312 -0.00542 78 -0.68258 -0.67484 -0.00774 80 -0.67825 -0.67510 -0.00315 82 -0.69370 -0.69024 -0.00347 84 -0.69989 -0.70723 0.00733 86 -0.69811 -0.70208 0.00397 88 -0.69007 -0.68536 -0.00471 90 -0.68337 -0.67570 -0.00767 92 -0.67817 -0.67417 -0.00401 94 -0.69049 -0.68681 -0.00368 96 -0.69998 -0.70559 0.00561 98 -0.69872 -0.70446 0.00574 100 -0.69168 -0.68787 -0.00381 102 -0.68414 -0.67674 -0.00740 104 -0.67873 -0.67366 -0.00507 106 -0.68703 -0.68363 -0.00340 108 -0.69985 -0.70329 0.00344 110 -0.69913 -0.70636 0.00723 112 -0.68602 -0.67770 -0.00833 114 -0.68125 -0.68948 0.00823 116 -0.68649 -0.69174 0.00525 118 -0.67990 -0.67967 -0.00024 120 -0.69755 -0.69383 -0.00372 122 -0.69808 -0.69723 -0.00085 124 -0.68799 -0.67873 -0.00927 126 -0.68081 -0.68657 0.00576 128 -0.68616 -0.69361 0.00744 130 -0.68066 -0.68023 -0.00043 132 -0.69448 -0.69048 -0.00400 134 -0.69895 -0.69932 0.00037 136 -0.69008 -0.68079 -0.00929 138 -0.68093 -0.68361 0.00268 140 -0.68544 -0.69465 0.00921 142 -0.68227 -0.68172 -0.00055 144 -0.69054 -0.68710 -0.00344 146 -0.69968 -0.70036 0.00068 148 -0.69216 -0.68370 -0.00846 150 -0.69775 -0.70744 0.00969 152 -0.75408 -0.75484 0.00076 154 -0.71177 -0.72021 0.00844 156 -0.69422 -0.68804 -0.00618 158 -0.69680 -0.69977 0.00297 160 -0.68537 -0.68295 -0.00243 162 -0.69143 -0.69792 0.00649 164 -0.74991 -0.75182 0.00191 166 -0.72101 -0.72977 0.00876 168 -0.69478 -0.68864 -0.00615 170 -0.69718 -0.69884 0.00166 172 -0.68799 -0.68661 -0.00138 174 -0.68756 -0.68999 0.00242 176 -0.74180 -0.74604 0.00424 178 -0.73151 -0.73877 0.00726 180 -0.69604 -0.69124 -0.00480 182 -0.69704 -0.69680 -0.00023 184 -0.69070 -0.69068 -0.00002 186 -0.69553 -0.69847 0.00293 188 -0.78402 -0.77127 -0.01276 190 -0.79231 -0.77660 -0.01571 192 -0.69774 -0.70257 0.00483 194 -0.69329 -0.69420 0.00091 196 -0.69470 -0.69912 0.00441 198 -0.69290 -0.69237 -0.00053 200 -0.76491 -0.75898 -0.00594 202 -0.80530 -0.78506 -0.02023 204 -0.70504 -0.71270 0.00765 206 -0.69215 -0.69104 -0.00111 208 -0.69517 -0.70150 0.00633 210 -0.69161 -0.68910 -0.00251 212 -0.74441 -0.74538 0.00097 214 -0.81276 -0.79002 -0.02274 216 -0.71735 -0.72492 0.00756 218 -0.69136 -0.68888 -0.00248 220 -0.69533 -0.70261 0.00728 222 -0.69123 -0.68841 -0.00282 224 -0.70801 -0.71548 0.00747 226 -0.75453 -0.75523 0.00070 228 -0.70203 -0.71258 0.01055 230 -0.68305 -0.67965 -0.00340 232 -0.69542 -0.69860 0.00318 234 -0.69486 -0.69011 -0.00475 236 -0.70244 -0.70661 0.00417 238 -0.75216 -0.75376 0.00161 240 -0.71260 -0.72312 0.01052 242 -0.68309 -0.67973 -0.00337 244 -0.69395 -0.69614 0.00219 246 -0.69586 -0.69269 -0.00317 248 -0.69902 -0.69906 0.00004 250 -0.74587 -0.74947 0.00361 252 -0.72474 -0.73329 0.00856 254 -0.68425 -0.68206 -0.00218 256 -0.69192 -0.69265 0.00073 258 -0.69675 -0.69550 -0.00125 260 -0.68003 -0.67977 -0.00026 262 -0.68647 -0.69057 0.00410 264 -0.68165 -0.69081 0.00916 266 -0.68511 -0.67759 -0.00751 268 -0.69640 -0.69259 -0.00381 270 -0.69994 -0.69800 -0.00194 272 -0.68150 -0.68077 -0.00072 274 -0.68597 -0.68794 0.00197 276 -0.68268 -0.69300 0.01032 278 -0.68346 -0.67822 -0.00524 280 -0.69493 -0.68898 -0.00595 282 -0.70027 -0.69976 -0.00051 284 -0.68447 -0.68275 -0.00172 286 -0.68484 -0.68522 0.00038 288 -0.68386 -0.69438 0.01053 290 -0.68212 -0.67983 -0.00229 292 -0.69314 -0.68537 -0.00777 294 -0.69996 -0.70045 0.00048 296 -0.68843 -0.68551 -0.00292 298 -0.67860 -0.67574 -0.00285 300 -0.68215 -0.67448 -0.00767 302 -0.68783 -0.68210 -0.00573 304 -0.69672 -0.69793 0.00121 306 -0.69966 -0.70830 0.00864 308 -0.69737 -0.69551 -0.00186 310 -0.67999 -0.67740 -0.00259 312 -0.68120 -0.67391 -0.00729 314 -0.68654 -0.68026 -0.00628 316 -0.69549 -0.69498 -0.00051 318 -0.69949 -0.70806 0.00857 320 -0.69886 -0.69888 0.00002 322 -0.68230 -0.67955 -0.00275 324 -0.68017 -0.67359 -0.00658 326 -0.68546 -0.67868 -0.00677 328 -0.69406 -0.69204 -0.00202 330 -0.69927 -0.70709 0.00782 332 -0.69966 -0.70193 0.00228 334 -0.68845 -0.68926 0.00080 336 -0.68582 -0.68298 -0.00284 338 -0.68767 -0.68590 -0.00177 340 -0.69210 -0.69518 0.00307 342 -0.69498 -0.70271 0.00772 344 -0.69324 -0.70074 0.00750 346 -0.68922 -0.69095 0.00173 348 -0.68591 -0.68342 -0.00249 350 -0.68714 -0.68481 -0.00233 352 -0.69130 -0.69349 0.00219 354 -0.69485 -0.70197 0.00713 356 -0.69374 -0.70181 0.00807 358 -0.68999 -0.69272 0.00273 360 -0.68615 -0.68412 -0.00203 362 -0.68669 -0.68394 -0.00274 364 -0.69049 -0.69181 0.00132 366 -0.69456 -0.70098 0.00642 368 -0.69418 -0.70261 0.00842 370 -0.69073 -0.69451 0.00378 372 -0.68486 -0.68263 -0.00223 374 -0.68506 -0.68243 -0.00263 376 -0.68600 -0.68333 -0.00266 378 -0.68677 -0.68449 -0.00228 380 -0.68668 -0.68480 -0.00188 382 -0.68579 -0.68396 -0.00183 384 -0.68493 -0.68278 -0.00215 386 -0.68496 -0.68238 -0.00258 388 -0.68582 -0.68313 -0.00269 390 -0.68669 -0.68433 -0.00236 392 -0.68677 -0.68484 -0.00193 394 -0.68597 -0.68416 -0.00181 396 -0.68503 -0.68295 -0.00208 398 -0.68488 -0.68236 -0.00252 400 -0.68565 -0.68294 -0.00271 402 -0.68659 -0.68415 -0.00244 404 -0.68682 -0.68483 -0.00199 406 -0.68614 -0.68434 -0.00180 ATOM 3 AT RMT: SIGMA OF V-XC FIT: 0.58657E-02 ATOM 3 LARGEST SIGMA AT R(781)= 2.470 and MAX DIFF: 0.58657E-02 0.23239E-01 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.85564 -0.85445 -0.00119 4 -0.85579 -0.85526 -0.00052 6 -0.85678 -0.85699 0.00022 8 -0.85819 -0.85901 0.00081 10 -0.85946 -0.86066 0.00120 12 -0.86014 -0.86155 0.00140 14 -0.86000 -0.86150 0.00150 16 -0.85899 -0.86052 0.00152 18 -0.85723 -0.85865 0.00142 20 -0.85492 -0.85593 0.00101 22 -0.85246 -0.85264 0.00018 24 -0.85052 -0.84957 -0.00095 26 -0.84993 -0.84800 -0.00193 28 -0.85112 -0.84877 -0.00235 30 -0.85355 -0.85138 -0.00217 32 -0.85588 -0.85408 -0.00180 34 -0.85694 -0.85533 -0.00161 36 -0.85666 -0.85507 -0.00159 38 -0.85999 -0.85927 -0.00072 40 -0.85356 -0.85234 -0.00123 42 -0.85287 -0.85286 -0.00001 44 -0.85570 -0.85631 0.00061 46 -0.85969 -0.86016 0.00047 48 -0.86294 -0.86310 0.00015 50 -0.86431 -0.86405 -0.00026 52 -0.86373 -0.86305 -0.00068 54 -0.86178 -0.86143 -0.00035 56 -0.85879 -0.85990 0.00111 58 -0.85463 -0.85683 0.00220 60 -0.84923 -0.85012 0.00089 62 -0.84491 -0.84283 -0.00208 64 -0.84753 -0.84474 -0.00279 66 -0.86142 -0.86192 0.00049 68 -0.88196 -0.88456 0.00260 70 -0.89131 -0.89410 0.00279 72 -0.88156 -0.88417 0.00261 74 -0.86584 -0.86640 0.00056 76 -0.85529 -0.85373 -0.00156 78 -0.84784 -0.84751 -0.00034 80 -0.84846 -0.84872 0.00026 82 -0.85360 -0.85304 -0.00056 84 -0.86017 -0.85952 -0.00065 86 -0.86433 -0.86425 -0.00008 88 -0.86458 -0.86407 -0.00051 90 -0.86314 -0.86110 -0.00204 92 -0.86205 -0.86002 -0.00203 94 -0.86195 -0.86214 0.00019 96 -0.85948 -0.86209 0.00261 98 -0.85154 -0.85247 0.00093 100 -0.84507 -0.84218 -0.00289 102 -0.85927 -0.86026 0.00100 104 -0.91126 -0.91377 0.00252 106 -0.96043 -0.95824 -0.00219 108 -0.95174 -0.94955 -0.00219 110 -0.90046 -0.90290 0.00244 112 -0.86215 -0.86135 -0.00079 114 -0.84799 -0.84766 -0.00033 116 -0.84440 -0.84501 0.00061 118 -0.84617 -0.84644 0.00027 120 -0.85297 -0.85310 0.00013 122 -0.86010 -0.86088 0.00077 124 -0.86181 -0.86316 0.00135 126 -0.85907 -0.86074 0.00166 128 -0.85970 -0.86083 0.00113 130 -0.86596 -0.86503 -0.00093 132 -0.87281 -0.87059 -0.00222 134 -0.86954 -0.87158 0.00205 136 -0.85781 -0.85758 -0.00023 138 -0.84912 -0.84655 -0.00257 140 -0.87968 -0.88399 0.00431 142 -0.95760 -0.95679 -0.00081 144 -0.98812 -0.98381 -0.00430 146 -0.93850 -0.93787 -0.00063 148 -0.87711 -0.87902 0.00191 150 -0.85014 -0.84973 -0.00041 152 -0.84613 -0.84630 0.00017 154 -0.84480 -0.84520 0.00040 156 -0.84756 -0.84792 0.00036 158 -0.85490 -0.85409 -0.00081 160 -0.85874 -0.85757 -0.00118 162 -0.85379 -0.85230 -0.00149 164 -0.85027 -0.85062 0.00035 166 -0.86002 -0.86279 0.00277 168 -0.87567 -0.87453 -0.00114 170 -0.88141 -0.87933 -0.00208 172 -0.87570 -0.87812 0.00241 174 -0.86027 -0.85949 -0.00078 176 -0.84964 -0.84703 -0.00261 178 -0.87963 -0.88280 0.00317 180 -0.93021 -0.93064 0.00043 182 -0.92300 -0.92395 0.00094 184 -0.87881 -0.88083 0.00202 186 -0.84887 -0.84860 -0.00027 188 -0.84675 -0.84685 0.00010 190 -0.84670 -0.84680 0.00010 192 -0.84846 -0.84832 -0.00014 194 -0.85768 -0.85611 -0.00158 196 -0.87096 -0.87188 0.00092 198 -0.87131 -0.87254 0.00123 200 -0.85296 -0.85087 -0.00209 202 -0.84767 -0.84577 -0.00190 204 -0.86536 -0.86720 0.00184 206 -0.88014 -0.88095 0.00080 208 -0.88366 -0.88213 -0.00153 210 -0.87537 -0.87752 0.00215 212 -0.85661 -0.85718 0.00056 214 -0.84661 -0.84356 -0.00306 216 -0.86094 -0.86051 -0.00044 218 -0.87416 -0.87575 0.00159 220 -0.86556 -0.86529 -0.00026 222 -0.85283 -0.85154 -0.00129 224 -0.84482 -0.84526 0.00045 226 -0.84594 -0.84612 0.00018 228 -0.84957 -0.84928 -0.00029 230 -0.86276 -0.86197 -0.00079 232 -0.89640 -0.89917 0.00277 234 -0.93469 -0.93455 -0.00014 236 -0.91282 -0.91481 0.00199 238 -0.86122 -0.86218 0.00096 240 -0.85040 -0.84791 -0.00249 242 -0.86815 -0.86926 0.00111 244 -0.87917 -0.88016 0.00099 246 -0.88066 -0.87776 -0.00290 248 -0.86960 -0.87067 0.00107 250 -0.85434 -0.85662 0.00228 252 -0.85044 -0.84961 -0.00084 254 -0.85663 -0.85519 -0.00144 256 -0.85813 -0.85708 -0.00105 258 -0.85170 -0.85130 -0.00040 260 -0.84656 -0.84680 0.00024 262 -0.84435 -0.84496 0.00061 264 -0.84741 -0.84724 -0.00017 266 -0.86036 -0.85930 -0.00106 268 -0.89793 -0.90082 0.00290 270 -0.96667 -0.96316 -0.00352 272 -0.98604 -0.98264 -0.00340 274 -0.92479 -0.92719 0.00240 276 -0.85988 -0.86109 0.00120 278 -0.85009 -0.84770 -0.00238 280 -0.86360 -0.86524 0.00164 282 -0.87222 -0.87252 0.00031 284 -0.87071 -0.86829 -0.00242 286 -0.86278 -0.86296 0.00018 288 -0.85867 -0.86017 0.00150 290 -0.86026 -0.86184 0.00157 292 -0.86192 -0.86307 0.00115 294 -0.85753 -0.85798 0.00046 296 -0.84970 -0.84980 0.00009 298 -0.84875 -0.84897 0.00022 300 -0.84765 -0.84745 -0.00020 302 -0.85425 -0.85264 -0.00161 304 -0.87529 -0.87713 0.00184 306 -0.92334 -0.92398 0.00063 308 -0.96320 -0.96027 -0.00293 310 -0.94543 -0.94482 -0.00061 312 -0.88559 -0.88920 0.00360 314 -0.84955 -0.84770 -0.00185 316 -0.84654 -0.84487 -0.00167 318 -0.85536 -0.85770 0.00234 320 -0.86120 -0.86297 0.00177 322 -0.86192 -0.86105 -0.00087 324 -0.86242 -0.86002 -0.00240 326 -0.86375 -0.86236 -0.00139 328 -0.86487 -0.86473 -0.00014 330 -0.86307 -0.86279 -0.00029 332 -0.85752 -0.85675 -0.00077 334 -0.85602 -0.85664 0.00061 336 -0.85301 -0.85309 0.00008 338 -0.85332 -0.85217 -0.00115 340 -0.85922 -0.85835 -0.00088 342 -0.87209 -0.87375 0.00166 344 -0.88749 -0.89029 0.00280 346 -0.88995 -0.89270 0.00275 348 -0.87368 -0.87578 0.00210 350 -0.85428 -0.85319 -0.00109 352 -0.84524 -0.84220 -0.00304 354 -0.84627 -0.84542 -0.00085 356 -0.85158 -0.85336 0.00177 358 -0.85654 -0.85848 0.00194 360 -0.86016 -0.86058 0.00041 362 -0.86273 -0.86210 -0.00064 364 -0.86417 -0.86364 -0.00054 366 -0.86400 -0.86393 -0.00006 368 -0.86178 -0.86207 0.00029 370 -0.85802 -0.85860 0.00057 372 -0.85689 -0.85717 0.00027 374 -0.85585 -0.85539 -0.00046 376 -0.85563 -0.85449 -0.00114 378 -0.85622 -0.85470 -0.00152 380 -0.85692 -0.85533 -0.00159 382 -0.85672 -0.85506 -0.00166 384 -0.85504 -0.85310 -0.00194 386 -0.85249 -0.85020 -0.00229 388 -0.85044 -0.84819 -0.00225 390 -0.84999 -0.84842 -0.00157 392 -0.85123 -0.85076 -0.00047 394 -0.85348 -0.85405 0.00057 396 -0.85594 -0.85716 0.00123 398 -0.85805 -0.85954 0.00149 400 -0.85952 -0.86104 0.00152 402 -0.86017 -0.86164 0.00147 404 -0.85996 -0.86129 0.00133 406 -0.85899 -0.86005 0.00106 ATOM 4 AT RMT: SIGMA OF V-XC FIT: 0.16285E-02 ATOM 4 LARGEST SIGMA AT R(781)= 1.810 and MAX DIFF: 0.16285E-02 0.45791E-02 SELECTED FOURIERCOEFF. OF V-XC 0 0 0 -0.84434E+00 0.00000E+00 -0.84434E+00 0.00000E+00 0 0 1 0.21047E-05 0.12328E-16 0.21047E-05 0.12328E-16 0 0 2 0.68172E-01 -0.35053E-16 0.68172E-01 -0.35053E-16 0 0 3 0.90111E-06 0.24198E-17 0.90111E-06 0.24198E-17 0 0 4 0.67512E-02 0.59478E-17 0.67512E-02 0.59478E-17 0 0 5 -0.97661E-06 0.27889E-17 -0.97661E-06 0.27889E-17 0 0 6 0.29184E-03 -0.16066E-16 0.29184E-03 -0.16066E-16 0 0 7 -0.39983E-07 0.14919E-16 -0.39983E-07 0.14919E-16 0 0 8 0.27392E-03 -0.11492E-17 0.27392E-03 -0.11492E-17 0 0 9 -0.18029E-06 0.13779E-17 -0.18029E-06 0.13779E-17 0 0 10 -0.10015E-03 -0.15260E-16 -0.10015E-03 -0.15260E-16 0 0 11 -0.86242E-07 0.66361E-17 -0.86242E-07 0.66361E-17 0 0 12 -0.13260E-03 0.16452E-16 -0.13260E-03 0.16452E-16 0 0 13 -0.37539E-07 0.12560E-18 -0.37539E-07 0.12560E-18 0 0 14 -0.64281E-04 -0.25074E-16 -0.64281E-04 -0.25074E-16 0 0 15 -0.32142E-08 -0.31242E-17 -0.32142E-08 -0.31242E-17 0 0 16 -0.36159E-04 -0.59863E-16 -0.36159E-04 -0.59863E-16 0 0 17 -0.46231E-08 -0.11079E-16 -0.46231E-08 -0.11079E-16 0 0 18 -0.28178E-04 -0.28840E-16 -0.28178E-04 -0.28840E-16 0 0 19 -0.93845E-08 0.86500E-17 -0.93845E-08 0.86500E-17 0 0 20 -0.10935E-04 -0.11987E-16 -0.10935E-04 -0.11987E-16 0 0 21 -0.91770E-08 -0.12940E-17 -0.91770E-08 -0.12940E-17 0 0 22 0.72802E-05 -0.23093E-16 0.72802E-05 -0.23093E-16 0 0 23 -0.76772E-08 -0.17478E-17 -0.76772E-08 -0.17478E-17 0 0 24 0.12502E-04 0.00000E+00 0.12502E-04 0.00000E+00 0 0 25 -0.29504E-08 -0.40791E-17 -0.29504E-08 -0.40791E-17 0 0 26 0.95829E-05 0.40750E-17 0.95829E-05 0.40750E-17 0 0 27 -0.52283E-09 0.92268E-17 -0.52283E-09 0.92268E-17 0 0 28 0.52291E-05 -0.18467E-16 0.52291E-05 -0.18467E-16 0 0 29 0.62594E-09 -0.56993E-17 0.62594E-09 -0.56993E-17 0 0 30 0.26198E-05 -0.11789E-15 0.26198E-05 -0.11789E-15 0 0 31 0.65017E-09 0.57788E-17 0.65017E-09 0.57788E-17 0 0 32 0.12772E-05 -0.12289E-15 0.12772E-05 -0.12289E-15 0 0 33 0.67537E-09 0.53620E-17 0.67537E-09 0.53620E-17 0 0 34 0.55855E-06 -0.88266E-18 0.55855E-06 -0.88266E-18 0 0 35 0.63274E-09 -0.48107E-17 0.63274E-09 -0.48107E-17 0 0 36 0.20786E-06 -0.16452E-16 0.20786E-06 -0.16452E-16 0 0 37 0.47280E-09 0.41549E-18 0.47280E-09 0.41549E-18 0 0 38 0.13435E-06 -0.19921E-16 0.13435E-06 -0.19921E-16 0 0 39 0.24897E-09 0.11414E-17 0.24897E-09 0.11414E-17 0 0 40 0.20154E-06 0.22090E-18 0.20154E-06 0.22090E-18 0 0 41 0.69533E-10 -0.67193E-17 0.69533E-10 -0.67193E-17 0 0 42 0.28300E-06 0.26487E-16 0.28300E-06 0.26487E-16 0 0 43 -0.19781E-10 0.31039E-17 -0.19781E-10 0.31039E-17 0 0 44 0.32796E-06 -0.47581E-16 0.32796E-06 -0.47581E-16 0 0 45 -0.49750E-10 0.42184E-17 -0.49750E-10 0.42184E-17 0 0 46 0.34151E-06 -0.19374E-15 0.34151E-06 -0.19374E-15 0 0 47 -0.55214E-10 0.48962E-17 -0.55214E-10 0.48962E-17 0 0 48 0.34328E-06 0.00000E+00 0.34328E-06 0.00000E+00 0 0 49 -0.55214E-10 -0.48960E-17 -0.55214E-10 -0.48960E-17 0 0 50 0.34151E-06 0.19740E-15 0.34151E-06 0.19740E-15 0 0 51 -0.49750E-10 -0.42183E-17 -0.49750E-10 -0.42183E-17 0 0 52 0.32796E-06 0.51693E-16 0.32796E-06 0.51693E-16 0 0 53 -0.19781E-10 -0.31040E-17 -0.19781E-10 -0.31040E-17 0 0 54 0.28300E-06 -0.26483E-16 0.28300E-06 -0.26483E-16 0 0 55 0.69533E-10 0.67194E-17 0.69533E-10 0.67194E-17 0 0 56 0.20154E-06 0.48340E-17 0.20154E-06 0.48340E-17 0 0 57 0.24897E-09 -0.11414E-17 0.24897E-09 -0.11414E-17 0 0 58 0.13435E-06 0.20579E-16 0.13435E-06 0.20579E-16 0 0 59 0.47280E-09 -0.41553E-18 0.47280E-09 -0.41553E-18 0 0 60 0.20786E-06 0.16444E-16 0.20786E-06 0.16444E-16 0 0 61 0.63274E-09 0.48106E-17 0.63274E-09 0.48106E-17 0 0 62 0.55855E-06 -0.17280E-17 0.55855E-06 -0.17280E-17 0 0 63 0.67537E-09 -0.53619E-17 0.67537E-09 -0.53619E-17 0 0 64 0.12772E-05 0.12368E-15 0.12772E-05 0.12368E-15 0 0 65 0.65017E-09 -0.57787E-17 0.65017E-09 -0.57787E-17 0 0 66 0.26198E-05 0.11790E-15 0.26198E-05 0.11790E-15 0 0 67 0.62594E-09 0.56993E-17 0.62594E-09 0.56993E-17 0 0 68 0.52291E-05 0.21936E-16 0.52291E-05 0.21936E-16 0 0 69 -0.52283E-09 -0.92267E-17 -0.52283E-09 -0.92267E-17 0 0 70 0.95829E-05 0.15789E-17 0.95829E-05 0.15789E-17 0 0 71 -0.29504E-08 0.40793E-17 -0.29504E-08 0.40793E-17 0 0 72 0.12502E-04 0.00000E+00 0.12502E-04 0.00000E+00 0 0 73 -0.76772E-08 0.17478E-17 -0.76772E-08 0.17478E-17 0 0 74 0.72802E-05 0.24635E-16 0.72802E-05 0.24635E-16 0 0 75 -0.91770E-08 0.12939E-17 -0.91770E-08 0.12939E-17 0 0 76 -0.10935E-04 0.12373E-16 -0.10935E-04 0.12373E-16 0 0 77 -0.93845E-08 -0.86498E-17 -0.93845E-08 -0.86498E-17 0 0 78 -0.28178E-04 0.28856E-16 -0.28178E-04 0.28856E-16 0 0 79 -0.46231E-08 0.11079E-16 -0.46231E-08 0.11079E-16 0 0 80 -0.36159E-04 0.60462E-16 -0.36159E-04 0.60462E-16 0 0 81 -0.32142E-08 0.31243E-17 -0.32142E-08 0.31243E-17 0 0 82 -0.64281E-04 0.26552E-16 -0.64281E-04 0.26552E-16 0 0 83 -0.37539E-07 -0.12554E-18 -0.37539E-07 -0.12554E-18 0 0 84 -0.13260E-03 -0.16444E-16 -0.13260E-03 -0.16444E-16 0 0 85 -0.86242E-07 -0.66361E-17 -0.86242E-07 -0.66361E-17 0 0 86 -0.10015E-03 0.17793E-16 -0.10015E-03 0.17793E-16 0 0 87 -0.18029E-06 -0.13778E-17 -0.18029E-06 -0.13778E-17 0 0 88 0.27392E-03 -0.15656E-18 0.27392E-03 -0.15656E-18 0 0 89 -0.39983E-07 -0.14918E-16 -0.39983E-07 -0.14918E-16 0 0 90 0.29184E-03 0.16030E-16 0.29184E-03 0.16030E-16 0 0 91 -0.97661E-06 -0.27885E-17 -0.97661E-06 -0.27885E-17 0 0 92 0.67512E-02 -0.87748E-17 0.67512E-02 -0.87748E-17 0 0 93 0.90111E-06 -0.24203E-17 0.90111E-06 -0.24203E-17 0 0 94 0.68172E-01 0.11859E-16 0.68172E-01 0.11859E-16 0 0 95 0.21047E-05 -0.12329E-16 0.21047E-05 -0.12329E-16 v-mean, v0,u0 (9.602886576844039E-002,-1.741065034729249E-017) (6.423079593840558E-003,-1.741065034729249E-017) (444.066888464792,0.000000000000000E+000) (-8.960578617459983E-002,0.000000000000000E+000) 1 ------------------------------ T O T A L E N E R G Y ------------------------------ 1. DENSITY-POTENTIAL INTEGRALS (H) SPHERE= 1 Ni1 L= 0 : -624.979270 2249.274745 SPHERE CHARGE L= 2 : -0.000001 -0.000004 SPHERE CHARGE L= 4 : -0.000913 -0.012111 SPHERE CHARGE L= 4 : -0.002209 -0.029286 SPHERE CHARGE L= 4 : -0.000497 -0.006315 SPHERE CHARGE L= 6 : 0.000009 0.000010 SPHERE CHARGE L= 6 : 0.000003 0.000004 SPHERE CHARGE L= 6 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000003 0.000003 SPHERE CHARGE L= 6 : 0.000004 0.000004 SPHERE CHARGE TOTAL= -624.982872 SPHERE= 2 Ni2 L= 0 : -624.966291 2249.283724 SPHERE CHARGE L= 2 : -0.000001 -0.000004 SPHERE CHARGE L= 4 : -0.000911 -0.012069 SPHERE CHARGE L= 4 : -0.002197 -0.029110 SPHERE CHARGE L= 4 : -0.000494 -0.006272 SPHERE CHARGE L= 6 : 0.000009 0.000010 SPHERE CHARGE L= 6 : 0.000003 0.000004 SPHERE CHARGE L= 6 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000003 0.000003 SPHERE CHARGE L= 6 : 0.000004 0.000004 SPHERE CHARGE TOTAL= -624.969874 SPHERE= 3 La1 L= 0 : -3217.493993 13784.342176 SPHERE CHARGE L= 1 : 0.000000 0.000000 SPHERE CHARGE L= 2 : -0.000009 -0.000056 SPHERE CHARGE L= 3 : 0.000000 0.000000 SPHERE CHARGE L= 3 : 0.000000 0.000000 SPHERE CHARGE L= 3 : -0.000063 -0.000349 SPHERE CHARGE L= 4 : -0.000003 -0.000036 SPHERE CHARGE L= 4 : -0.000013 -0.000028 SPHERE CHARGE L= 4 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : -0.000008 -0.000201 SPHERE CHARGE L= 6 : -0.000007 -0.000060 SPHERE CHARGE L= 6 : -0.000004 -0.000028 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000001 -0.000068 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE TOTAL= -3217.494100 SPHERE= 4 La1 L= 0 : -3217.493993 13784.342176 SPHERE CHARGE L= 1 : 0.000000 0.000000 SPHERE CHARGE L= 2 : -0.000009 -0.000056 SPHERE CHARGE L= 3 : 0.000000 0.000000 SPHERE CHARGE L= 3 : 0.000000 0.000000 SPHERE CHARGE L= 3 : -0.000063 -0.000349 SPHERE CHARGE L= 4 : -0.000003 -0.000036 SPHERE CHARGE L= 4 : -0.000013 -0.000028 SPHERE CHARGE L= 4 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : -0.000008 -0.000201 SPHERE CHARGE L= 6 : -0.000007 -0.000060 SPHERE CHARGE L= 6 : -0.000004 -0.000028 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000001 -0.000068 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE TOTAL= -3217.494100 SPHERE= 5 O 1 L= 0 : -36.852279 88.610081 SPHERE CHARGE L= 1 : 0.000000 0.000000 SPHERE CHARGE L= 1 : 0.000020 0.000013 SPHERE CHARGE L= 1 : 0.000007 0.000004 SPHERE CHARGE L= 2 : 0.000010 0.000017 SPHERE CHARGE L= 2 : 0.000123 -0.000005 SPHERE CHARGE L= 2 : 0.000367 -0.000017 SPHERE CHARGE L= 2 : 0.000028 -0.000086 SPHERE CHARGE L= 2 : 0.000084 -0.000255 SPHERE CHARGE L= 3 : 0.000000 0.000000 SPHERE CHARGE L= 3 : 0.000039 0.000060 SPHERE CHARGE L= 3 : 0.000013 0.000020 SPHERE CHARGE L= 3 : 0.000073 0.000084 SPHERE CHARGE L= 3 : 0.000024 0.000028 SPHERE CHARGE L= 3 : 0.000000 0.000000 SPHERE CHARGE L= 3 : 0.000242 0.000341 SPHERE CHARGE L= 4 : 0.000059 0.000086 SPHERE CHARGE L= 4 : 0.000018 0.000028 SPHERE CHARGE L= 4 : 0.000055 0.000086 SPHERE CHARGE L= 4 : 0.000059 0.000093 SPHERE CHARGE L= 4 : 0.000178 0.000279 SPHERE CHARGE L= 4 : 0.000153 0.000221 SPHERE CHARGE L= 4 : 0.000000 0.000000 SPHERE CHARGE L= 4 : 0.000024 0.000038 SPHERE CHARGE L= 4 : 0.000072 0.000113 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000001 0.000002 SPHERE CHARGE L= 5 : 0.000000 0.000001 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000006 0.000010 SPHERE CHARGE L= 5 : 0.000008 0.000012 SPHERE CHARGE L= 5 : 0.000003 0.000004 SPHERE CHARGE L= 5 : 0.000002 0.000002 SPHERE CHARGE L= 5 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000002 0.000003 SPHERE CHARGE L= 6 : 0.000001 0.000002 SPHERE CHARGE L= 6 : 0.000004 0.000005 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000001 0.000002 SPHERE CHARGE L= 6 : 0.000004 0.000006 SPHERE CHARGE L= 6 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000003 0.000004 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE TOTAL= -36.850590 SPHERE= 6 O 1 L= 0 : -36.852279 88.610081 SPHERE CHARGE L= 1 : 0.000000 0.000000 SPHERE CHARGE L= 1 : 0.000020 0.000013 SPHERE CHARGE L= 1 : 0.000007 0.000004 SPHERE CHARGE L= 2 : 0.000010 0.000017 SPHERE CHARGE L= 2 : 0.000123 -0.000005 SPHERE CHARGE L= 2 : 0.000367 -0.000017 SPHERE CHARGE L= 2 : 0.000028 -0.000086 SPHERE CHARGE L= 2 : 0.000084 -0.000255 SPHERE CHARGE L= 3 : 0.000000 0.000000 SPHERE CHARGE L= 3 : 0.000039 0.000060 SPHERE CHARGE L= 3 : 0.000013 0.000020 SPHERE CHARGE L= 3 : 0.000073 0.000084 SPHERE CHARGE L= 3 : 0.000024 0.000028 SPHERE CHARGE L= 3 : 0.000000 0.000000 SPHERE CHARGE L= 3 : 0.000242 0.000341 SPHERE CHARGE L= 4 : 0.000059 0.000086 SPHERE CHARGE L= 4 : 0.000018 0.000028 SPHERE CHARGE L= 4 : 0.000055 0.000086 SPHERE CHARGE L= 4 : 0.000059 0.000093 SPHERE CHARGE L= 4 : 0.000178 0.000279 SPHERE CHARGE L= 4 : 0.000153 0.000221 SPHERE CHARGE L= 4 : 0.000000 0.000000 SPHERE CHARGE L= 4 : 0.000024 0.000038 SPHERE CHARGE L= 4 : 0.000072 0.000113 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000001 0.000002 SPHERE CHARGE L= 5 : 0.000000 0.000001 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000006 0.000010 SPHERE CHARGE L= 5 : 0.000008 0.000012 SPHERE CHARGE L= 5 : 0.000003 0.000004 SPHERE CHARGE L= 5 : 0.000002 0.000002 SPHERE CHARGE L= 5 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000002 0.000003 SPHERE CHARGE L= 6 : 0.000001 0.000002 SPHERE CHARGE L= 6 : 0.000004 0.000005 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000001 0.000002 SPHERE CHARGE L= 6 : 0.000004 0.000006 SPHERE CHARGE L= 6 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000003 0.000004 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE TOTAL= -36.850590 SPHERE= 7 O 1 L= 0 : -36.852279 88.610081 SPHERE CHARGE L= 1 : 0.000000 0.000000 SPHERE CHARGE L= 1 : 0.000020 0.000013 SPHERE CHARGE L= 1 : 0.000007 0.000004 SPHERE CHARGE L= 2 : 0.000010 0.000017 SPHERE CHARGE L= 2 : 0.000123 -0.000005 SPHERE CHARGE L= 2 : 0.000367 -0.000017 SPHERE CHARGE L= 2 : 0.000028 -0.000086 SPHERE CHARGE L= 2 : 0.000084 -0.000255 SPHERE CHARGE L= 3 : 0.000000 0.000000 SPHERE CHARGE L= 3 : 0.000039 0.000060 SPHERE CHARGE L= 3 : 0.000013 0.000020 SPHERE CHARGE L= 3 : 0.000073 0.000084 SPHERE CHARGE L= 3 : 0.000024 0.000028 SPHERE CHARGE L= 3 : 0.000000 0.000000 SPHERE CHARGE L= 3 : 0.000242 0.000341 SPHERE CHARGE L= 4 : 0.000059 0.000086 SPHERE CHARGE L= 4 : 0.000018 0.000028 SPHERE CHARGE L= 4 : 0.000055 0.000086 SPHERE CHARGE L= 4 : 0.000059 0.000093 SPHERE CHARGE L= 4 : 0.000178 0.000279 SPHERE CHARGE L= 4 : 0.000153 0.000221 SPHERE CHARGE L= 4 : 0.000000 0.000000 SPHERE CHARGE L= 4 : 0.000024 0.000038 SPHERE CHARGE L= 4 : 0.000072 0.000113 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000001 0.000002 SPHERE CHARGE L= 5 : 0.000000 0.000001 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000006 0.000010 SPHERE CHARGE L= 5 : 0.000008 0.000012 SPHERE CHARGE L= 5 : 0.000003 0.000004 SPHERE CHARGE L= 5 : 0.000002 0.000002 SPHERE CHARGE L= 5 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000002 0.000003 SPHERE CHARGE L= 6 : 0.000001 0.000002 SPHERE CHARGE L= 6 : 0.000004 0.000005 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000001 0.000002 SPHERE CHARGE L= 6 : 0.000004 0.000006 SPHERE CHARGE L= 6 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000003 0.000004 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE TOTAL= -36.850590 SPHERE= 8 O 1 L= 0 : -36.852279 88.610081 SPHERE CHARGE L= 1 : 0.000000 0.000000 SPHERE CHARGE L= 1 : 0.000020 0.000013 SPHERE CHARGE L= 1 : 0.000007 0.000004 SPHERE CHARGE L= 2 : 0.000010 0.000017 SPHERE CHARGE L= 2 : 0.000123 -0.000005 SPHERE CHARGE L= 2 : 0.000367 -0.000017 SPHERE CHARGE L= 2 : 0.000028 -0.000086 SPHERE CHARGE L= 2 : 0.000084 -0.000255 SPHERE CHARGE L= 3 : 0.000000 0.000000 SPHERE CHARGE L= 3 : 0.000039 0.000060 SPHERE CHARGE L= 3 : 0.000013 0.000020 SPHERE CHARGE L= 3 : 0.000073 0.000084 SPHERE CHARGE L= 3 : 0.000024 0.000028 SPHERE CHARGE L= 3 : 0.000000 0.000000 SPHERE CHARGE L= 3 : 0.000242 0.000341 SPHERE CHARGE L= 4 : 0.000059 0.000086 SPHERE CHARGE L= 4 : 0.000018 0.000028 SPHERE CHARGE L= 4 : 0.000055 0.000086 SPHERE CHARGE L= 4 : 0.000059 0.000093 SPHERE CHARGE L= 4 : 0.000178 0.000279 SPHERE CHARGE L= 4 : 0.000153 0.000221 SPHERE CHARGE L= 4 : 0.000000 0.000000 SPHERE CHARGE L= 4 : 0.000024 0.000038 SPHERE CHARGE L= 4 : 0.000072 0.000113 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000001 0.000002 SPHERE CHARGE L= 5 : 0.000000 0.000001 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000006 0.000010 SPHERE CHARGE L= 5 : 0.000008 0.000012 SPHERE CHARGE L= 5 : 0.000003 0.000004 SPHERE CHARGE L= 5 : 0.000002 0.000002 SPHERE CHARGE L= 5 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000002 0.000003 SPHERE CHARGE L= 6 : 0.000001 0.000002 SPHERE CHARGE L= 6 : 0.000004 0.000005 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000001 0.000002 SPHERE CHARGE L= 6 : 0.000004 0.000006 SPHERE CHARGE L= 6 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000003 0.000004 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE TOTAL= -36.850590 SPHERE= 9 O 1 L= 0 : -36.852279 88.610081 SPHERE CHARGE L= 1 : 0.000000 0.000000 SPHERE CHARGE L= 1 : 0.000020 0.000013 SPHERE CHARGE L= 1 : 0.000007 0.000004 SPHERE CHARGE L= 2 : 0.000010 0.000017 SPHERE CHARGE L= 2 : 0.000123 -0.000005 SPHERE CHARGE L= 2 : 0.000367 -0.000017 SPHERE CHARGE L= 2 : 0.000028 -0.000086 SPHERE CHARGE L= 2 : 0.000084 -0.000255 SPHERE CHARGE L= 3 : 0.000000 0.000000 SPHERE CHARGE L= 3 : 0.000039 0.000060 SPHERE CHARGE L= 3 : 0.000013 0.000020 SPHERE CHARGE L= 3 : 0.000073 0.000084 SPHERE CHARGE L= 3 : 0.000024 0.000028 SPHERE CHARGE L= 3 : 0.000000 0.000000 SPHERE CHARGE L= 3 : 0.000242 0.000341 SPHERE CHARGE L= 4 : 0.000059 0.000086 SPHERE CHARGE L= 4 : 0.000018 0.000028 SPHERE CHARGE L= 4 : 0.000055 0.000086 SPHERE CHARGE L= 4 : 0.000059 0.000093 SPHERE CHARGE L= 4 : 0.000178 0.000279 SPHERE CHARGE L= 4 : 0.000153 0.000221 SPHERE CHARGE L= 4 : 0.000000 0.000000 SPHERE CHARGE L= 4 : 0.000024 0.000038 SPHERE CHARGE L= 4 : 0.000072 0.000113 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000001 0.000002 SPHERE CHARGE L= 5 : 0.000000 0.000001 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000006 0.000010 SPHERE CHARGE L= 5 : 0.000008 0.000012 SPHERE CHARGE L= 5 : 0.000003 0.000004 SPHERE CHARGE L= 5 : 0.000002 0.000002 SPHERE CHARGE L= 5 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000002 0.000003 SPHERE CHARGE L= 6 : 0.000001 0.000002 SPHERE CHARGE L= 6 : 0.000004 0.000005 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000001 0.000002 SPHERE CHARGE L= 6 : 0.000004 0.000006 SPHERE CHARGE L= 6 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000003 0.000004 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE TOTAL= -36.850590 SPHERE=10 O 1 L= 0 : -36.852279 88.610081 SPHERE CHARGE L= 1 : 0.000000 0.000000 SPHERE CHARGE L= 1 : 0.000020 0.000013 SPHERE CHARGE L= 1 : 0.000007 0.000004 SPHERE CHARGE L= 2 : 0.000010 0.000017 SPHERE CHARGE L= 2 : 0.000123 -0.000005 SPHERE CHARGE L= 2 : 0.000367 -0.000017 SPHERE CHARGE L= 2 : 0.000028 -0.000086 SPHERE CHARGE L= 2 : 0.000084 -0.000255 SPHERE CHARGE L= 3 : 0.000000 0.000000 SPHERE CHARGE L= 3 : 0.000039 0.000060 SPHERE CHARGE L= 3 : 0.000013 0.000020 SPHERE CHARGE L= 3 : 0.000073 0.000084 SPHERE CHARGE L= 3 : 0.000024 0.000028 SPHERE CHARGE L= 3 : 0.000000 0.000000 SPHERE CHARGE L= 3 : 0.000242 0.000341 SPHERE CHARGE L= 4 : 0.000059 0.000086 SPHERE CHARGE L= 4 : 0.000018 0.000028 SPHERE CHARGE L= 4 : 0.000055 0.000086 SPHERE CHARGE L= 4 : 0.000059 0.000093 SPHERE CHARGE L= 4 : 0.000178 0.000279 SPHERE CHARGE L= 4 : 0.000153 0.000221 SPHERE CHARGE L= 4 : 0.000000 0.000000 SPHERE CHARGE L= 4 : 0.000024 0.000038 SPHERE CHARGE L= 4 : 0.000072 0.000113 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000001 0.000002 SPHERE CHARGE L= 5 : 0.000000 0.000001 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000006 0.000010 SPHERE CHARGE L= 5 : 0.000008 0.000012 SPHERE CHARGE L= 5 : 0.000003 0.000004 SPHERE CHARGE L= 5 : 0.000002 0.000002 SPHERE CHARGE L= 5 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000002 0.000003 SPHERE CHARGE L= 6 : 0.000001 0.000002 SPHERE CHARGE L= 6 : 0.000004 0.000005 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000001 0.000002 SPHERE CHARGE L= 6 : 0.000004 0.000006 SPHERE CHARGE L= 6 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000003 0.000004 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE TOTAL= -36.850590 PLANE WAVE CONTRIBUTION TOTAL= -1.426138 2. CONSTANT TERMS (H) SPHERE 1 Ni1 = -21.725762 SPHERE 2 Ni2 = -21.728209 SPHERE 3 La1 = -84.102796 SPHERE 4 O 1 = -12.148848 -------------------------------------------------------------------------------- TOTAL VALUE = -8047.176242 (H) :DEN : DENSITY INTEGRALS = -16094.352483 :DEN : DENSITY INTEGRALS = -16094.352483 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84434 0.00000 -0.84434 v5,v5c,v5x -0.84434 0.00000 -0.84434 :VZERY:v0,v0c,v0x -0.84434 0.00000 -0.84434 v5,v5c,v5x -0.84434 0.00000 -0.84434 :VZERX:v0,v0c,v0x 0.38412 0.77767 -0.39356 v5,v5c,v5x 0.38378 0.77736 -0.39358 =====>>> CPU-TIME SUMMARY TOTAL CPU-TIME USED : 10.8 100. PERCENT TIME MULTIPOLMOMENTS: 0.3 2. PERCENT TIME COULOMB POT INT: 0.2 2. PERCENT TIME COULOMB POT RMT: 0.2 2. PERCENT TIME COULOMB POT SPH: 0.2 2. PERCENT TIME XCPOT SPHERES : 4.4 41. PERCENT TIME XCPOT INTERST : 4.4 40. PERCENT TIME TOTAL ENERGY : 0.5 5. PERCENT TIME REAN0, REAN3 : 0.49 0.01 TIME REANALYSE : 0.5 5. PERCENT