Running LAPW2 in single processor mode Modus: TOT no read error RECPR LIST: NOFI -------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE = Ca122 LATTICE = B LATTICE CONSTANTS ARE = 7.3170220 7.3170220 22.1664960 NUMBER OF ATOMS IN UNITCELL = 3 MODE OF CALCULATION IS = RELA TYPE OF COORDINATES IN DSPLIT= generate new recprlist KXMAX,KYMAX,KZMAX 21 21 21 1307 PLANE WAVES GENERATED (INCLUDING FORBIDDEN H,K,L) nwav1,kn 11111 1307 KVEC( 1) = 0 0 0 0.0000 1 KVEC( 2) = 0 0 -2 0.5669 2 KVEC( 3) = 0 -1 -1 0.9043 8 KVEC( 4) = 0 0 -4 1.1338 2 KVEC( 5) = 0 -1 -3 1.2085 8 KVEC( 6) = 1 -1 0 1.2144 4 KVEC( 7) = 1 -1 -2 1.3402 8 KVEC( 8) = 0 -1 -5 1.6571 8 KVEC( 9) = 1 -1 -4 1.6614 8 KVEC( 10) = 0 0 -6 1.7007 2 KVEC( 11) = 0 -2 0 1.7174 4 KVEC( 12) = 0 -2 -2 1.8086 8 KVEC( 13) = 1 -2 -1 1.9409 16 KVEC( 14) = 0 -2 -4 2.0579 8 KVEC( 15) = 1 -1 -6 2.0898 8 KVEC( 16) = 1 -2 -3 2.1000 16 KVEC( 17) = 0 -1 -7 2.1620 8 KVEC( 18) = 0 0 -8 2.2676 2 KVEC( 19) = 1 -2 -5 2.3865 16 KVEC( 20) = 0 -2 -6 2.4170 8 KVEC( 21) = 2 -2 0 2.4288 4 KVEC( 22) = 2 -2 -2 2.4941 8 KVEC( 23) = 1 -1 -8 2.5723 8 KVEC( 24) = 0 -3 -1 2.5917 8 KVEC( 25) = 2 -2 -4 2.6804 8 KVEC( 26) = 0 -1 -9 2.6917 8 KVEC( 27) = 0 -3 -3 2.7128 8 KVEC( 28) = 1 -3 0 2.7155 8 KVEC( 29) = 1 -2 -7 2.7611 16 KVEC( 30) = 1 -3 -2 2.7740 16 KVEC( 31) = 0 0 -10 2.8345 2 KVEC( 32) = 0 -2 -8 2.8446 8 KVEC( 33) = 0 -3 -5 2.9403 8 KVEC( 34) = 1 -3 -4 2.9427 16 KVEC( 35) = 2 -2 -6 2.9650 8 KVEC( 36) = 1 -1 -10 3.0837 8 KVEC( 37) = 2 -3 -1 3.1091 16 KVEC( 38) = 1 -2 -9 3.1930 16 KVEC( 39) = 1 -3 -6 3.2041 16 KVEC( 40) = 2 -3 -3 3.2108 16 KVEC( 41) = 0 -1 -11 3.2341 8 KVEC( 42) = 0 -3 -7 3.2517 8 KVEC( 43) = 0 -2 -10 3.3142 8 KVEC( 44) = 2 -2 -8 3.3228 8 KVEC( 45) = 0 0 -12 3.4014 2 KVEC( 46) = 2 -3 -5 3.4051 16 KVEC( 47) = 0 -4 0 3.4348 4 KVEC( 48) = 0 -4 -2 3.4813 8 KVEC( 49) = 1 -3 -8 3.5378 16 KVEC( 50) = 1 -4 -1 3.5519 16 KVEC( 51) = 1 -1 -12 3.6117 8 KVEC( 52) = 0 -4 -4 3.6171 8 KVEC( 53) = 0 -3 -9 3.6255 8 KVEC( 54) = 1 -4 -3 3.6412 16 KVEC( 55) = 3 -3 0 3.6432 4 KVEC( 56) = 1 -2 -11 3.6618 16 KVEC( 57) = 2 -3 -7 3.6773 16 KVEC( 58) = 3 -3 -2 3.6870 8 KVEC( 59) = 2 -2 -10 3.7328 8 KVEC( 60) = 0 -1 -13 3.7836 8 KVEC( 61) = 0 -2 -12 3.8104 8 KVEC( 62) = 1 -4 -5 3.8137 16 KVEC( 63) = 3 -3 -4 3.8155 8 KVEC( 64) = 0 -4 -6 3.8328 8 KVEC( 65) = 2 -4 0 3.8403 8 KVEC( 66) = 2 -4 -2 3.8819 16 KVEC( 67) = 1 -3 -10 3.9254 16 KVEC( 68) = 0 0 -14 3.9684 2 KVEC( 69) = 2 -4 -4 4.0041 16 KVEC( 70) = 2 -3 -9 4.0117 16 KVEC( 71) = 3 -3 -6 4.0206 8 KVEC( 72) = 0 -3 -11 4.0445 8 KVEC( 73) = 1 -4 -7 4.0586 16 KVEC( 74) = 0 -4 -8 4.1159 8 KVEC( 75) = 1 -1 -14 4.1500 8 KVEC( 76) = 1 -2 -13 4.1552 16 KVEC( 77) = 2 -2 -12 4.1796 8 KVEC( 78) = 2 -4 -6 4.2000 16 KVEC( 79) = 3 -3 -8 4.2913 8 KVEC( 80) = 3 -4 -1 4.3029 16 KVEC( 81) = 0 -5 -1 4.3029 8 KVEC( 82) = 0 -2 -14 4.3240 8 KVEC( 83) = 0 -1 -15 4.3377 8 KVEC( 84) = 1 -3 -12 4.3524 16 KVEC( 85) = 1 -4 -9 4.3639 16 KVEC( 86) = 3 -4 -3 4.3769 16 KVEC( 87) = 0 -5 -3 4.3769 8 KVEC( 88) = 1 -5 0 4.3786 8 KVEC( 89) = 2 -3 -11 4.3941 16 KVEC( 90) = 1 -5 -2 4.4151 16 KVEC( 91) = 0 -4 -10 4.4534 8 KVEC( 92) = 2 -4 -8 4.4598 16 KVEC( 93) = 0 -3 -13 4.4961 8 KVEC( 94) = 3 -4 -5 4.5214 16 KVEC( 95) = 0 -5 -5 4.5214 8 KVEC( 96) = 1 -5 -4 4.5230 16 KVEC( 97) = 0 0 -16 4.5353 2 KVEC( 98) = 3 -3 -10 4.6160 8 KVEC( 99) = 2 -5 -1 4.6330 16 KVEC( 100) = 2 -2 -14 4.6526 8 KVEC( 101) = 1 -2 -15 4.6653 16 KVEC( 102) = 1 -1 -16 4.6950 8 KVEC( 103) = 1 -5 -6 4.6973 16 KVEC( 104) = 2 -5 -3 4.7018 16 KVEC( 105) = 1 -4 -11 4.7178 16 KVEC( 106) = 3 -4 -7 4.7298 16 KVEC( 107) = 0 -5 -7 4.7298 8 KVEC( 108) = 2 -4 -10 4.7731 16 KVEC( 109) = 1 -3 -14 4.8085 16 KVEC( 110) = 2 -3 -13 4.8129 16 KVEC( 111) = 0 -4 -12 4.8340 8 KVEC( 112) = 2 -5 -5 4.8366 16 KVEC( 113) = 0 -2 -16 4.8496 8 KVEC( 114) = 4 -4 0 4.8576 4 KVEC( 115) = 4 -4 -2 4.8906 8 KVEC( 116) = 0 -1 -17 4.8946 8 KVEC( 117) = 1 -5 -8 4.9309 16 KVEC( 118) = 0 -3 -15 4.9714 8 KVEC( 119) = 3 -3 -12 4.9842 8 KVEC( 120) = 4 -4 -4 4.9882 8 KVEC( 121) = 3 -4 -9 4.9942 16 KVEC( 122) = 0 -5 -9 4.9942 8 KVEC( 123) = 3 -5 0 5.0071 8 KVEC( 124) = 2 -5 -7 5.0320 16 KVEC( 125) = 3 -5 -2 5.0391 16 KVEC( 126) = 0 0 -18 5.1022 2 KVEC( 127) = 1 -4 -13 5.1102 16 KVEC( 128) = 2 -4 -12 5.1301 16 KVEC( 129) = 3 -5 -4 5.1339 16 KVEC( 130) = 2 -2 -16 5.1447 8 KVEC( 131) = 4 -4 -6 5.1467 8 KVEC( 132) = 0 -6 0 5.1522 4 KVEC( 133) = 0 -6 -2 5.1833 8 KVEC( 134) = 1 -2 -17 5.1872 16 KVEC( 135) = 1 -5 -10 5.2160 16 KVEC( 136) = 1 -6 -1 5.2310 16 KVEC( 137) = 1 -1 -18 5.2447 8 KVEC( 138) = 0 -4 -14 5.2484 8 KVEC( 139) = 2 -3 -15 5.2596 16 KVEC( 140) = 0 -6 -4 5.2755 8 KVEC( 141) = 2 -5 -9 5.2813 16 KVEC( 142) = 1 -3 -16 5.2861 16 KVEC( 143) = 3 -5 -6 5.2880 16 KVEC( 144) = 1 -6 -3 5.2921 16 KVEC( 145) = 3 -4 -11 5.3063 16 KVEC( 146) = 0 -5 -11 5.3063 8 KVEC( 147) = 4 -4 -8 5.3608 8 KVEC( 148) = 0 -2 -18 5.3835 8 KVEC( 149) = 3 -3 -14 5.3871 8 KVEC( 150) = 1 -6 -5 5.4122 16 KVEC( 151) = 0 -6 -6 5.4257 8 KVEC( 152) = 2 -6 0 5.4309 8 KVEC( 153) = 0 -1 -19 5.4537 8 KVEC( 154) = 2 -6 -2 5.4605 16 KVEC( 155) = 0 -3 -17 5.4641 8 KVEC( 156) = 3 -5 -8 5.4966 16 KVEC( 157) = 4 -5 -1 5.5057 16 KVEC( 158) = 2 -4 -14 5.5223 16 KVEC( 159) = 1 -4 -15 5.5329 16 KVEC( 160) = 1 -5 -12 5.5445 16 KVEC( 161) = 2 -6 -4 5.5480 16 KVEC( 162) = 4 -5 -3 5.5638 16 KVEC( 163) = 2 -5 -11 5.5773 16 KVEC( 164) = 1 -6 -7 5.5875 16 KVEC( 165) = 4 -4 -10 5.6241 8 KVEC( 166) = 0 -6 -8 5.6292 8 KVEC( 167) = 2 -2 -18 5.6508 8 KVEC( 168) = 3 -4 -13 5.6580 16 KVEC( 169) = 0 -5 -13 5.6580 8 KVEC( 170) = 0 0 -20 5.6691 2 KVEC( 171) = 4 -5 -5 5.6781 16 KVEC( 172) = 0 -4 -16 5.6892 8 KVEC( 173) = 2 -6 -6 5.6910 16 KVEC( 174) = 1 -2 -19 5.7177 16 KVEC( 175) = 2 -3 -17 5.7277 16 KVEC( 176) = 3 -5 -10 5.7537 16 KVEC( 177) = 3 -6 -1 5.7674 16 KVEC( 178) = 1 -3 -18 5.7798 16 KVEC( 179) = 1 -1 -20 5.7977 8 KVEC( 180) = 1 -6 -9 5.8130 16 KVEC( 181) = 3 -3 -16 5.8173 8 KVEC( 182) = 3 -6 -3 5.8228 16 KVEC( 183) = 4 -5 -7 5.8455 16 KVEC( 184) = 0 -6 -10 5.8805 8 KVEC( 185) = 2 -6 -8 5.8853 16 KVEC( 186) = 1 -5 -14 5.9093 16 KVEC( 187) = 2 -5 -13 5.9129 16 KVEC( 188) = 0 -2 -20 5.9235 8 KVEC( 189) = 4 -4 -12 5.9301 8 KVEC( 190) = 3 -6 -5 5.9322 16 KVEC( 191) = 2 -4 -16 5.9427 16 KVEC( 192) = 0 -3 -19 5.9700 8 KVEC( 193) = 1 -4 -17 5.9796 16 KVEC( 194) = 0 -1 -21 6.0142 8 KVEC( 195) = 0 -7 -1 6.0176 8 KVEC( 196) = 3 -4 -15 6.0425 16 KVEC( 197) = 0 -5 -15 6.0425 8 KVEC( 198) = 3 -5 -12 6.0532 16 KVEC( 199) = 4 -5 -9 6.0614 16 KVEC( 200) = 0 -7 -3 6.0708 8 KVEC( 201) = 5 -5 0 6.0720 4 KVEC( 202) = 1 -7 0 6.0720 8 KVEC( 203) = 1 -6 -11 6.0832 16 KVEC( 204) = 3 -6 -7 6.0925 16 KVEC( 205) = 5 -5 -2 6.0984 8 KVEC( 206) = 1 -7 -2 6.0984 16 KVEC( 207) = 2 -6 -10 6.1262 16 KVEC( 208) = 0 -4 -18 6.1506 8 KVEC( 209) = 2 -2 -20 6.1675 8 KVEC( 210) = 0 -6 -12 6.1738 8 KVEC( 211) = 0 -7 -5 6.1758 8 KVEC( 212) = 5 -5 -4 6.1769 8 KVEC( 213) = 1 -7 -4 6.1769 16 KVEC( 214) = 4 -6 0 6.1922 8 KVEC( 215) = 2 -3 -19 6.2122 16 KVEC( 216) = 4 -6 -2 6.2181 16 KVEC( 217) = 0 0 -22 6.2360 2 KVEC( 218) = 1 -2 -21 6.2546 16 KVEC( 219) = 2 -7 -1 6.2579 16 KVEC( 220) = 3 -3 -18 6.2694 8 KVEC( 221) = 4 -4 -14 6.2725 8 KVEC( 222) = 2 -5 -15 6.2819 16 KVEC( 223) = 1 -3 -20 6.2859 16 KVEC( 224) = 4 -6 -4 6.2952 16 KVEC( 225) = 3 -6 -9 6.3000 16 KVEC( 226) = 1 -5 -16 6.3040 16 KVEC( 227) = 5 -5 -6 6.3057 8 KVEC( 228) = 1 -7 -6 6.3057 16 KVEC( 229) = 2 -7 -3 6.3091 16 KVEC( 230) = 4 -5 -11 6.3210 16 KVEC( 231) = 0 -7 -7 6.3300 8 KVEC( 232) = 1 -1 -22 6.3531 8 KVEC( 233) = 2 -4 -18 6.3859 16 KVEC( 234) = 3 -5 -14 6.3890 16 KVEC( 235) = 1 -6 -13 6.3923 16 KVEC( 236) = 2 -6 -12 6.4082 16 KVEC( 237) = 2 -7 -5 6.4101 16 KVEC( 238) = 4 -6 -6 6.4215 16 KVEC( 239) = 1 -4 -19 6.4452 16 KVEC( 240) = 3 -4 -17 6.4540 16 KVEC( 241) = 0 -5 -17 6.4540 8 KVEC( 242) = 0 -2 -22 6.4682 8 KVEC( 243) = 5 -5 -8 6.4816 8 KVEC( 244) = 1 -7 -8 6.4816 16 KVEC( 245) = 0 -3 -21 6.4861 8 KVEC( 246) = 0 -6 -14 6.5033 8 KVEC( 247) = 0 -7 -9 6.5299 8 KVEC( 248) = 3 -7 0 6.5397 8 KVEC( 249) = 3 -6 -11 6.5501 16 KVEC( 250) = 2 -7 -7 6.5588 16 KVEC( 251) = 3 -7 -2 6.5643 16 KVEC( 252) = 0 -1 -23 6.5758 8 KVEC( 253) = 4 -6 -8 6.5944 16 KVEC( 254) = 4 -5 -13 6.6190 16 KVEC( 255) = 0 -4 -20 6.6285 8 KVEC( 256) = 3 -7 -4 6.6373 16 KVEC( 257) = 4 -4 -16 6.6457 8 KVEC( 258) = 2 -5 -17 6.6786 16 KVEC( 259) = 2 -2 -22 6.6923 8 KVEC( 260) = 5 -5 -10 6.7010 8 KVEC( 261) = 1 -7 -10 6.7010 16 KVEC( 262) = 2 -3 -21 6.7096 16 KVEC( 263) = 5 -6 -1 6.7127 16 KVEC( 264) = 1 -5 -18 6.7234 16 KVEC( 265) = 2 -6 -14 6.7263 16 KVEC( 266) = 1 -6 -15 6.7351 16 KVEC( 267) = 3 -3 -20 6.7388 8 KVEC( 268) = 2 -7 -9 6.7520 16 KVEC( 269) = 3 -5 -16 6.7557 16 KVEC( 270) = 3 -7 -6 6.7573 16 KVEC( 271) = 5 -6 -3 6.7604 16 KVEC( 272) = 0 -7 -11 6.7715 8 KVEC( 273) = 1 -2 -23 6.7963 16 KVEC( 274) = 1 -3 -22 6.8016 16 KVEC( 275) = 0 0 -24 6.8029 2 KVEC( 276) = 4 -6 -10 6.8102 16 KVEC( 277) = 3 -6 -13 6.8382 16 KVEC( 278) = 2 -4 -20 6.8473 16 KVEC( 279) = 5 -6 -5 6.8548 16 KVEC( 280) = 0 -6 -16 6.8640 8 KVEC( 281) = 0 -8 0 6.8697 4 KVEC( 282) = 3 -4 -19 6.8876 16 KVEC( 283) = 0 -5 -19 6.8876 8 KVEC( 284) = 0 -8 -2 6.8930 8 KVEC( 285) = 1 -1 -24 6.9104 8 KVEC( 286) = 3 -7 -8 6.9217 16 KVEC( 287) = 1 -4 -21 6.9259 16 KVEC( 288) = 4 -7 -1 6.9289 16 KVEC( 289) = 1 -8 -1 6.9289 16 KVEC( 290) = 4 -5 -15 6.9506 16 KVEC( 291) = 5 -5 -12 6.9598 8 KVEC( 292) = 1 -7 -12 6.9598 16 KVEC( 293) = 0 -8 -4 6.9626 8 KVEC( 294) = 4 -7 -3 6.9752 16 KVEC( 295) = 1 -8 -3 6.9752 16 KVEC( 296) = 2 -7 -11 6.9859 16 KVEC( 297) = 5 -6 -7 6.9941 16 KVEC( 298) = 0 -3 -23 7.0100 8 KVEC( 299) = 0 -2 -24 7.0163 8 KVEC( 300) = 4 -4 -18 7.0447 8 KVEC( 301) = 0 -7 -13 7.0505 8 KVEC( 302) = 4 -6 -12 7.0650 16 KVEC( 303) = 4 -7 -5 7.0667 16 KVEC( 304) = 1 -8 -5 7.0667 16 KVEC( 305) = 2 -6 -16 7.0756 16 KVEC( 306) = 0 -8 -6 7.0771 8 KVEC( 307) = 2 -8 0 7.0811 8 KVEC( 308) = 2 -5 -19 7.0985 16 KVEC( 309) = 2 -8 -2 7.1037 16 KVEC( 310) = 1 -6 -17 7.1066 16 KVEC( 311) = 0 -4 -22 7.1194 8 KVEC( 312) = 3 -7 -10 7.1276 16 KVEC( 313) = 0 -1 -25 7.1382 8 KVEC( 314) = 3 -5 -18 7.1486 16 KVEC( 315) = 3 -6 -15 7.1596 16 KVEC( 316) = 1 -5 -20 7.1631 16 KVEC( 317) = 2 -8 -4 7.1713 16 KVEC( 318) = 5 -6 -9 7.1755 16 KVEC( 319) = 4 -7 -7 7.2018 16 KVEC( 320) = 1 -8 -7 7.2018 16 KVEC( 321) = 2 -3 -23 7.2173 16 KVEC( 322) = 3 -3 -22 7.2222 8 KVEC( 323) = 2 -2 -24 7.2235 8 KVEC( 324) = 0 -8 -8 7.2343 8 KVEC( 325) = 0 -6 -18 7.2511 8 KVEC( 326) = 5 -5 -14 7.2537 8 KVEC( 327) = 1 -7 -14 7.2537 16 KVEC( 328) = 2 -7 -13 7.2567 16 KVEC( 329) = 2 -8 -6 7.2825 16 KVEC( 330) = 6 -6 0 7.2864 4 KVEC( 331) = 6 -6 -2 7.3084 8 KVEC( 332) = 4 -5 -17 7.3111 16 KVEC( 333) = 2 -4 -22 7.3236 16 KVEC( 334) = 1 -3 -24 7.3248 16 KVEC( 335) = 3 -4 -21 7.3394 16 KVEC( 336) = 0 -5 -21 7.3394 8 KVEC( 337) = 1 -2 -25 7.3419 16 KVEC( 338) = 3 -8 -1 7.3423 16 KVEC( 339) = 4 -6 -14 7.3547 16 KVEC( 340) = 0 -7 -15 7.3627 8 KVEC( 341) = 0 0 -26 7.3698 2 KVEC( 342) = 3 -7 -12 7.3714 16 KVEC( 343) = 6 -6 -4 7.3741 8 KVEC( 344) = 4 -7 -9 7.3782 16 KVEC( 345) = 1 -8 -9 7.3782 16 KVEC( 346) = 3 -8 -3 7.3859 16 KVEC( 347) = 5 -7 0 7.3869 8 KVEC( 348) = 5 -6 -11 7.3961 16 KVEC( 349) = 5 -7 -2 7.4086 16 KVEC( 350) = 1 -4 -23 7.4188 16 KVEC( 351) = 0 -8 -10 7.4315 8 KVEC( 352) = 2 -8 -8 7.4353 16 KVEC( 353) = 2 -6 -18 7.4517 16 KVEC( 354) = 4 -4 -20 7.4656 8 KVEC( 355) = 1 -1 -26 7.4692 8 KVEC( 356) = 3 -8 -5 7.4724 16 KVEC( 357) = 5 -7 -4 7.4734 16 KVEC( 358) = 6 -6 -6 7.4822 8 KVEC( 359) = 1 -6 -19 7.5025 16 KVEC( 360) = 3 -6 -17 7.5101 16 KVEC( 361) = 2 -5 -21 7.5377 16 KVEC( 362) = 0 -3 -25 7.5401 8 KVEC( 363) = 2 -7 -15 7.5604 16 KVEC( 364) = 3 -5 -20 7.5637 16 KVEC( 365) = 0 -2 -26 7.5673 8 KVEC( 366) = 5 -5 -16 7.5788 8 KVEC( 367) = 1 -7 -16 7.5788 16 KVEC( 368) = 5 -7 -6 7.5801 16 KVEC( 369) = 4 -7 -11 7.5929 16 KVEC( 370) = 1 -8 -11 7.5929 16 KVEC( 371) = 3 -8 -7 7.6004 16 KVEC( 372) = 1 -5 -22 7.6197 16 KVEC( 373) = 0 -4 -24 7.6209 8 KVEC( 374) = 2 -8 -10 7.6273 16 KVEC( 375) = 6 -6 -8 7.6311 8 KVEC( 376) = 3 -7 -14 7.6496 16 KVEC( 377) = 5 -6 -13 7.6524 16 KVEC( 378) = 0 -6 -20 7.6606 8 KVEC( 379) = 0 -8 -12 7.6656 8 KVEC( 380) = 4 -6 -16 7.6754 16 KVEC( 381) = 4 -8 0 7.6805 8 KVEC( 382) = 4 -5 -19 7.6966 16 KVEC( 383) = 0 -1 -27 7.7013 8 KVEC( 384) = 4 -8 -2 7.7014 16 KVEC( 385) = 0 -7 -17 7.7040 8 KVEC( 386) = 3 -3 -24 7.7170 8 KVEC( 387) = 5 -7 -8 7.7271 16 KVEC( 388) = 2 -3 -25 7.7332 16 KVEC( 389) = 0 -9 -1 7.7336 8 KVEC( 390) = 2 -2 -26 7.7597 8 KVEC( 391) = 4 -8 -4 7.7638 16 KVEC( 392) = 3 -8 -9 7.7677 16 KVEC( 393) = 0 -9 -3 7.7750 8 KVEC( 394) = 1 -9 0 7.7759 8 KVEC( 395) = 1 -9 -2 7.7966 16 KVEC( 396) = 3 -4 -23 7.8063 16 KVEC( 397) = 0 -5 -23 7.8063 8 KVEC( 398) = 2 -4 -24 7.8120 16 KVEC( 399) = 6 -6 -10 7.8183 8 KVEC( 400) = 4 -7 -13 7.8427 16 KVEC( 401) = 1 -8 -13 7.8427 16 KVEC( 402) = 2 -6 -20 7.8507 16 KVEC( 403) = 1 -3 -26 7.8542 16 KVEC( 404) = 2 -8 -12 7.8557 16 KVEC( 405) = 0 -9 -5 7.8573 8 KVEC( 406) = 1 -9 -4 7.8582 16 KVEC( 407) = 4 -8 -6 7.8666 16 KVEC( 408) = 3 -6 -19 7.8859 16 KVEC( 409) = 1 -2 -27 7.8905 16 KVEC( 410) = 2 -7 -17 7.8931 16 KVEC( 411) = 4 -4 -22 7.9047 8 KVEC( 412) = 5 -7 -10 7.9121 16 KVEC( 413) = 1 -6 -21 7.9193 16 KVEC( 414) = 1 -4 -25 7.9216 16 KVEC( 415) = 6 -7 -1 7.9220 16 KVEC( 416) = 2 -9 -1 7.9220 16 KVEC( 417) = 5 -5 -18 7.9310 8 KVEC( 418) = 1 -7 -18 7.9310 16 KVEC( 419) = 0 -8 -14 7.9335 8 KVEC( 420) = 0 0 -28 7.9367 2 KVEC( 421) = 5 -6 -15 7.9409 16 KVEC( 422) = 3 -7 -16 7.9584 16 KVEC( 423) = 1 -9 -6 7.9597 16 KVEC( 424) = 6 -7 -3 7.9624 16 KVEC( 425) = 2 -9 -3 7.9624 16 KVEC( 426) = 3 -8 -11 7.9719 16 KVEC( 427) = 0 -9 -7 7.9790 8 KVEC( 428) = 2 -5 -23 7.9929 16 KVEC( 429) = 3 -5 -22 7.9974 16 KVEC( 430) = 4 -8 -8 8.0083 16 KVEC( 431) = 4 -6 -18 8.0235 16 KVEC( 432) = 1 -1 -28 8.0291 8 KVEC( 433) = 6 -6 -12 8.0412 8 KVEC( 434) = 6 -7 -5 8.0428 16 KVEC( 435) = 2 -9 -5 8.0428 16 KVEC( 436) = 0 -7 -19 8.0707 8 KVEC( 437) = 0 -3 -27 8.0752 8 KVEC( 438) = 0 -6 -22 8.0891 8 KVEC( 439) = 1 -5 -24 8.0902 16 KVEC( 440) = 1 -9 -8 8.0998 16 KVEC( 441) = 4 -5 -21 8.1034 16 KVEC( 442) = 5 -8 -1 8.1060 16 KVEC( 443) = 2 -8 -14 8.1172 16 KVEC( 444) = 0 -2 -28 8.1204 8 KVEC( 445) = 4 -7 -15 8.1245 16 KVEC( 446) = 1 -8 -15 8.1245 16 KVEC( 447) = 0 -4 -26 8.1309 8 KVEC( 448) = 5 -7 -12 8.1324 16 KVEC( 449) = 0 -9 -9 8.1385 8 KVEC( 450) = 5 -8 -3 8.1455 16 KVEC( 451) = 3 -9 0 8.1464 8 KVEC( 452) = 6 -7 -7 8.1618 16 KVEC( 453) = 2 -9 -7 8.1618 16 KVEC( 454) = 3 -9 -2 8.1661 16 KVEC( 455) = 4 -8 -10 8.1869 16 KVEC( 456) = 3 -8 -13 8.2102 16 KVEC( 457) = 3 -3 -26 8.2211 8 KVEC( 458) = 5 -8 -5 8.2241 16 KVEC( 459) = 3 -9 -4 8.2249 16 KVEC( 460) = 0 -8 -16 8.2317 8 KVEC( 461) = 2 -7 -19 8.2514 16 KVEC( 462) = 2 -3 -27 8.2558 16 KVEC( 463) = 5 -6 -17 8.2583 16 KVEC( 464) = 0 -1 -29 8.2649 8 KVEC( 465) = 2 -6 -22 8.2694 16 KVEC( 466) = 1 -9 -10 8.2765 16 KVEC( 467) = 3 -6 -21 8.2834 16 KVEC( 468) = 3 -4 -25 8.2856 16 KVEC( 469) = 0 -5 -25 8.2856 8 KVEC( 470) = 3 -7 -18 8.2946 16 KVEC( 471) = 6 -6 -14 8.2969 8 KVEC( 472) = 2 -2 -28 8.3000 8 KVEC( 473) = 5 -5 -20 8.3071 8 KVEC( 474) = 1 -7 -20 8.3071 16 KVEC( 475) = 2 -4 -26 8.3103 16 KVEC( 476) = 6 -7 -9 8.3178 16 KVEC( 477) = 2 -9 -9 8.3178 16 KVEC( 478) = 3 -9 -6 8.3221 16 KVEC( 479) = 0 -9 -11 8.3336 8 KVEC( 480) = 5 -8 -7 8.3405 16 KVEC( 481) = 1 -6 -23 8.3538 16 KVEC( 482) = 4 -4 -24 8.3592 8 KVEC( 483) = 5 -7 -14 8.3853 16 KVEC( 484) = 1 -3 -28 8.3884 16 KVEC( 485) = 4 -6 -20 8.3954 16 KVEC( 486) = 4 -8 -12 8.4000 16 KVEC( 487) = 2 -8 -16 8.4090 16 KVEC( 488) = 1 -4 -27 8.4325 16 KVEC( 489) = 4 -7 -17 8.4350 16 KVEC( 490) = 1 -8 -17 8.4350 16 KVEC( 491) = 1 -2 -29 8.4415 16 KVEC( 492) = 3 -5 -24 8.4469 16 KVEC( 493) = 3 -9 -8 8.4561 16 KVEC( 494) = 0 -7 -21 8.4596 8 KVEC( 495) = 2 -5 -25 8.4617 16 KVEC( 496) = 4 -9 -1 8.4620 16 KVEC( 497) = 3 -8 -15 8.4798 16 KVEC( 498) = 1 -9 -12 8.4873 16 KVEC( 499) = 5 -8 -9 8.4932 16 KVEC( 500) = 4 -9 -3 8.4999 16 KVEC( 501) = 7 -7 0 8.5008 4 KVEC( 502) = 0 0 -30 8.5036 2 KVEC( 503) = 6 -7 -11 8.5088 16 KVEC( 504) = 2 -9 -11 8.5088 16 KVEC( 505) = 7 -7 -2 8.5197 8 KVEC( 506) = 4 -5 -23 8.5285 16 KVEC( 507) = 0 -6 -24 8.5338 8 KVEC( 508) = 0 -8 -18 8.5571 8 KVEC( 509) = 0 -9 -13 8.5619 8 KVEC( 510) = 1 -5 -26 8.5724 16 KVEC( 511) = 4 -9 -5 8.5752 16 KVEC( 512) = 7 -7 -4 8.5761 8 KVEC( 513) = 6 -6 -16 8.5825 8 KVEC( 514) = 6 -8 0 8.5871 8 KVEC( 515) = 0 -10 0 8.5871 4 KVEC( 516) = 1 -1 -30 8.5899 8 KVEC( 517) = 5 -6 -19 8.6015 16 KVEC( 518) = 6 -8 -2 8.6058 16 KVEC( 519) = 0 -10 -2 8.6058 8 KVEC( 520) = 0 -3 -29 8.6144 8 KVEC( 521) = 3 -9 -10 8.6255 16 KVEC( 522) = 2 -7 -21 8.6321 16 KVEC( 523) = 1 -10 -1 8.6346 16 KVEC( 524) = 4 -8 -14 8.6451 16 KVEC( 525) = 0 -4 -28 8.6481 8 KVEC( 526) = 3 -7 -20 8.6549 16 KVEC( 527) = 6 -8 -4 8.6616 16 KVEC( 528) = 0 -10 -4 8.6616 8 KVEC( 529) = 5 -7 -16 8.6680 16 KVEC( 530) = 7 -7 -6 8.6692 8 KVEC( 531) = 1 -10 -3 8.6717 16 KVEC( 532) = 0 -2 -30 8.6753 8 KVEC( 533) = 5 -8 -11 8.6804 16 KVEC( 534) = 4 -9 -7 8.6869 16 KVEC( 535) = 3 -6 -23 8.6997 16 KVEC( 536) = 5 -5 -22 8.7038 8 KVEC( 537) = 1 -7 -22 8.7038 16 KVEC( 538) = 2 -6 -24 8.7049 16 KVEC( 539) = 2 -8 -18 8.7278 16 KVEC( 540) = 1 -9 -14 8.7300 16 KVEC( 541) = 6 -7 -13 8.7325 16 KVEC( 542) = 2 -9 -13 8.7325 16 KVEC( 543) = 3 -3 -28 8.7329 8 KVEC( 544) = 1 -10 -5 8.7455 16 KVEC( 545) = 6 -8 -6 8.7539 16 KVEC( 546) = 0 -10 -6 8.7539 8 KVEC( 547) = 2 -10 0 8.7571 8 KVEC( 548) = 4 -7 -19 8.7712 16 KVEC( 549) = 1 -8 -19 8.7712 16 KVEC( 550) = 3 -4 -27 8.7754 16 KVEC( 551) = 0 -5 -27 8.7754 8 KVEC( 552) = 2 -10 -2 8.7755 16 KVEC( 553) = 3 -8 -17 8.7777 16 KVEC( 554) = 2 -3 -29 8.7839 16 KVEC( 555) = 4 -6 -22 8.7881 16 KVEC( 556) = 7 -7 -8 8.7980 8 KVEC( 557) = 1 -6 -25 8.8034 16 KVEC( 558) = 2 -4 -28 8.8170 16 KVEC( 559) = 0 -9 -15 8.8208 8 KVEC( 560) = 4 -4 -26 8.8267 8 KVEC( 561) = 3 -9 -12 8.8280 16 KVEC( 562) = 0 -1 -31 8.8289 8 KVEC( 563) = 2 -10 -4 8.8302 16 KVEC( 564) = 4 -9 -9 8.8337 16 KVEC( 565) = 5 -9 0 8.8409 8 KVEC( 566) = 2 -2 -30 8.8437 8 KVEC( 567) = 1 -10 -7 8.8551 16 KVEC( 568) = 5 -9 -2 8.8591 16 KVEC( 569) = 0 -7 -23 8.8676 8 KVEC( 570) = 6 -8 -8 8.8814 16 KVEC( 571) = 0 -10 -8 8.8814 8 KVEC( 572) = 6 -6 -18 8.8951 8 KVEC( 573) = 5 -8 -13 8.8997 16 KVEC( 574) = 0 -8 -20 8.9068 8 KVEC( 575) = 3 -5 -26 8.9098 16 KVEC( 576) = 5 -9 -4 8.9133 16 KVEC( 577) = 4 -8 -16 8.9196 16 KVEC( 578) = 2 -10 -6 8.9208 16 KVEC( 579) = 1 -3 -30 8.9267 16 KVEC( 580) = 2 -5 -27 8.9418 16 KVEC( 581) = 1 -4 -29 8.9502 16 KVEC( 582) = 7 -7 -10 8.9609 8 KVEC( 583) = 5 -6 -21 8.9673 16 KVEC( 584) = 4 -5 -25 8.9693 16 KVEC( 585) = 3 -10 -1 8.9697 16 KVEC( 586) = 5 -7 -18 8.9777 16 KVEC( 587) = 6 -7 -15 8.9864 16 KVEC( 588) = 2 -9 -15 8.9864 16 KVEC( 589) = 0 -6 -26 8.9922 8 KVEC( 590) = 1 -2 -31 8.9944 16 KVEC( 591) = 1 -10 -9 8.9991 16 KVEC( 592) = 1 -9 -16 9.0019 16 KVEC( 593) = 5 -9 -6 9.0030 16 KVEC( 594) = 3 -10 -3 9.0054 16 KVEC( 595) = 4 -9 -11 9.0138 16 KVEC( 596) = 2 -7 -23 9.0324 16 KVEC( 597) = 3 -7 -22 9.0363 16 KVEC( 598) = 6 -8 -10 9.0428 16 KVEC( 599) = 0 -10 -10 9.0428 8 KVEC( 600) = 2 -10 -8 9.0460 16 KVEC( 601) = 3 -9 -14 9.0616 16 KVEC( 602) = 1 -5 -28 9.0644 16 KVEC( 603) = 0 0 -32 9.0705 2 KVEC( 604) = 2 -8 -20 9.0708 16 KVEC( 605) = 3 -10 -5 9.0765 16 KVEC( 606) = 3 -8 -19 9.1013 16 KVEC( 607) = 0 -9 -17 9.1076 8 KVEC( 608) = 5 -5 -24 9.1186 8 KVEC( 609) = 1 -7 -24 9.1186 16 KVEC( 610) = 5 -9 -8 9.1271 16 KVEC( 611) = 4 -7 -21 9.1303 16 KVEC( 612) = 1 -8 -21 9.1303 16 KVEC( 613) = 3 -6 -25 9.1323 16 KVEC( 614) = 7 -8 -1 9.1326 16 KVEC( 615) = 5 -8 -15 9.1490 16 KVEC( 616) = 1 -1 -32 9.1515 8 KVEC( 617) = 2 -6 -26 9.1547 16 KVEC( 618) = 7 -7 -12 9.1560 8 KVEC( 619) = 0 -3 -31 9.1569 8 KVEC( 620) = 7 -8 -3 9.1677 16 KVEC( 621) = 0 -4 -30 9.1711 8 KVEC( 622) = 1 -10 -11 9.1759 16 KVEC( 623) = 3 -10 -7 9.1821 16 KVEC( 624) = 4 -6 -24 9.1991 16 KVEC( 625) = 2 -10 -10 9.2045 16 KVEC( 626) = 4 -8 -18 9.2208 16 KVEC( 627) = 4 -9 -13 9.2252 16 KVEC( 628) = 0 -2 -32 9.2317 8 KVEC( 629) = 6 -6 -20 9.2320 8 KVEC( 630) = 6 -8 -12 9.2362 16 KVEC( 631) = 0 -10 -12 9.2362 8 KVEC( 632) = 7 -8 -5 9.2376 16 KVEC( 633) = 4 -10 0 9.2486 8 KVEC( 634) = 3 -3 -30 9.2512 8 KVEC( 635) = 1 -6 -27 9.2658 16 KVEC( 636) = 4 -10 -2 9.2659 16 KVEC( 637) = 6 -7 -17 9.2681 16 KVEC( 638) = 2 -9 -17 9.2681 16 KVEC( 639) = 3 -4 -29 9.2739 16 KVEC( 640) = 0 -5 -29 9.2739 8 KVEC( 641) = 0 -8 -22 9.2779 8 KVEC( 642) = 5 -9 -10 9.2842 16 KVEC( 643) = 0 -7 -25 9.2924 8 KVEC( 644) = 6 -9 -1 9.2927 16 KVEC( 645) = 1 -9 -18 9.3004 16 KVEC( 646) = 4 -4 -28 9.3052 8 KVEC( 647) = 5 -7 -20 9.3115 16 KVEC( 648) = 2 -3 -31 9.3166 16 KVEC( 649) = 4 -10 -4 9.3178 16 KVEC( 650) = 3 -10 -9 9.3211 16 KVEC( 651) = 3 -9 -16 9.3238 16 KVEC( 652) = 6 -9 -3 9.3272 16 KVEC( 653) = 2 -4 -30 9.3306 16 KVEC( 654) = 7 -8 -7 9.3414 16 KVEC( 655) = 5 -6 -23 9.3533 16 KVEC( 656) = 7 -7 -14 9.3814 8 KVEC( 657) = 1 -10 -13 9.3837 16 KVEC( 658) = 3 -5 -28 9.3842 16 KVEC( 659) = 2 -2 -32 9.3901 8 KVEC( 660) = 0 -1 -33 9.3933 8 KVEC( 661) = 2 -10 -12 9.3945 16 KVEC( 662) = 6 -9 -5 9.3959 16 KVEC( 663) = 4 -10 -6 9.4036 16 KVEC( 664) = 0 -9 -19 9.4198 8 KVEC( 665) = 4 -5 -27 9.4236 16 KVEC( 666) = 5 -8 -17 9.4259 16 KVEC( 667) = 2 -5 -29 9.4316 16 KVEC( 668) = 2 -8 -22 9.4355 16 KVEC( 669) = 3 -7 -24 9.4365 16 KVEC( 670) = 3 -8 -21 9.4478 16 KVEC( 671) = 2 -7 -25 9.4497 16 KVEC( 672) = 0 -11 -1 9.4500 8 KVEC( 673) = 6 -8 -14 9.4597 16 KVEC( 674) = 0 -10 -14 9.4597 8 KVEC( 675) = 0 -6 -28 9.4624 8 KVEC( 676) = 4 -9 -15 9.4659 16 KVEC( 677) = 1 -3 -32 9.4683 16 KVEC( 678) = 5 -9 -12 9.4727 16 KVEC( 679) = 1 -4 -31 9.4736 16 KVEC( 680) = 7 -8 -9 9.4780 16 KVEC( 681) = 0 -11 -3 9.4840 8 KVEC( 682) = 1 -11 0 9.4847 8 KVEC( 683) = 3 -10 -11 9.4919 16 KVEC( 684) = 6 -9 -7 9.4979 16 KVEC( 685) = 1 -11 -2 9.5017 16 KVEC( 686) = 4 -7 -23 9.5096 16 KVEC( 687) = 1 -8 -23 9.5096 16 KVEC( 688) = 4 -10 -8 9.5225 16 KVEC( 689) = 4 -8 -20 9.5461 16 KVEC( 690) = 5 -5 -26 9.5490 8 KVEC( 691) = 1 -7 -26 9.5490 16 KVEC( 692) = 1 -2 -33 9.5490 16 KVEC( 693) = 0 -11 -5 9.5515 8 KVEC( 694) = 1 -11 -4 9.5523 16 KVEC( 695) = 1 -5 -30 9.5647 16 KVEC( 696) = 6 -7 -19 9.5751 16 KVEC( 697) = 2 -9 -19 9.5751 16 KVEC( 698) = 3 -6 -27 9.5789 16 KVEC( 699) = 6 -6 -22 9.5906 8 KVEC( 700) = 5 -10 -1 9.6048 16 KVEC( 701) = 2 -11 -1 9.6048 16 KVEC( 702) = 3 -9 -18 9.6123 16 KVEC( 703) = 2 -10 -14 9.6143 16 KVEC( 704) = 2 -6 -28 9.6170 16 KVEC( 705) = 1 -10 -15 9.6205 16 KVEC( 706) = 1 -9 -20 9.6231 16 KVEC( 707) = 4 -6 -26 9.6259 16 KVEC( 708) = 6 -9 -9 9.6323 16 KVEC( 709) = 7 -7 -16 9.6349 8 KVEC( 710) = 1 -11 -6 9.6360 16 KVEC( 711) = 0 0 -34 9.6374 2 KVEC( 712) = 5 -10 -3 9.6382 16 KVEC( 713) = 2 -11 -3 9.6382 16 KVEC( 714) = 7 -8 -11 9.6460 16 KVEC( 715) = 0 -11 -7 9.6519 8 KVEC( 716) = 5 -7 -22 9.6671 16 KVEC( 717) = 0 -8 -24 9.6681 8 KVEC( 718) = 4 -10 -10 9.6732 16 KVEC( 719) = 5 -9 -14 9.6907 16 KVEC( 720) = 3 -10 -13 9.6929 16 KVEC( 721) = 0 -4 -32 9.6991 8 KVEC( 722) = 0 -3 -33 9.7022 8 KVEC( 723) = 5 -10 -5 9.7047 16 KVEC( 724) = 2 -11 -5 9.7047 16 KVEC( 725) = 6 -8 -16 9.7112 16 KVEC( 726) = 0 -10 -16 9.7112 8 KVEC( 727) = 1 -1 -34 9.7137 8 KVEC( 728) = 8 -8 0 9.7152 4 KVEC( 729) = 5 -8 -19 9.7279 16 KVEC( 730) = 0 -7 -27 9.7316 8 KVEC( 731) = 8 -8 -2 9.7317 8 KVEC( 732) = 4 -9 -17 9.7337 16 KVEC( 733) = 1 -6 -29 9.7393 16 KVEC( 734) = 1 -11 -8 9.7520 16 KVEC( 735) = 0 -9 -21 9.7550 8 KVEC( 736) = 5 -6 -25 9.7569 16 KVEC( 737) = 3 -3 -32 9.7748 8 KVEC( 738) = 3 -4 -31 9.7799 16 KVEC( 739) = 0 -5 -31 9.7799 8 KVEC( 740) = 8 -8 -4 9.7811 8 KVEC( 741) = 0 -11 -9 9.7842 8 KVEC( 742) = 0 -2 -34 9.7893 8 KVEC( 743) = 7 -9 0 9.7908 8 KVEC( 744) = 3 -11 0 9.7908 8 KVEC( 745) = 4 -4 -30 9.7933 8 KVEC( 746) = 6 -9 -11 9.7977 16 KVEC( 747) = 5 -10 -7 9.8035 16 KVEC( 748) = 2 -11 -7 9.8035 16 KVEC( 749) = 7 -9 -2 9.8072 16 KVEC( 750) = 3 -11 -2 9.8072 16 KVEC( 751) = 3 -8 -23 9.8149 16 KVEC( 752) = 2 -8 -24 9.8194 16 KVEC( 753) = 7 -8 -13 9.8439 16 KVEC( 754) = 2 -4 -32 9.8500 16 KVEC( 755) = 3 -7 -26 9.8530 16 KVEC( 756) = 2 -3 -33 9.8531 16 KVEC( 757) = 4 -10 -12 9.8542 16 KVEC( 758) = 7 -9 -4 9.8562 16 KVEC( 759) = 3 -11 -4 9.8562 16 KVEC( 760) = 2 -10 -16 9.8619 16 KVEC( 761) = 8 -8 -6 9.8629 8 KVEC( 762) = 3 -5 -30 9.8683 16 KVEC( 763) = 2 -7 -27 9.8820 16 KVEC( 764) = 1 -10 -17 9.8841 16 KVEC( 765) = 4 -5 -29 9.8896 16 KVEC( 766) = 4 -8 -22 9.8933 16 KVEC( 767) = 1 -11 -10 9.8992 16 KVEC( 768) = 6 -7 -21 9.9050 16 KVEC( 769) = 2 -9 -21 9.9050 16 KVEC( 770) = 4 -7 -25 9.9069 16 KVEC( 771) = 1 -8 -25 9.9069 16 KVEC( 772) = 7 -7 -18 9.9144 8 KVEC( 773) = 3 -10 -15 9.9223 16 KVEC( 774) = 3 -9 -20 9.9249 16 KVEC( 775) = 2 -5 -31 9.9296 16 KVEC( 776) = 5 -10 -9 9.9338 16 KVEC( 777) = 2 -11 -9 9.9338 16 KVEC( 778) = 5 -9 -16 9.9363 16 KVEC( 779) = 7 -9 -6 9.9374 16 KVEC( 780) = 3 -11 -6 9.9374 16 KVEC( 781) = 2 -2 -34 9.9388 8 KVEC( 782) = 0 -6 -30 9.9427 8 KVEC( 783) = 0 -11 -11 9.9471 8 KVEC( 784) = 0 -1 -35 9.9580 8 KVEC( 785) = 1 -9 -22 9.9676 16 KVEC( 786) = 6 -6 -24 9.9685 8 KVEC( 787) = 8 -8 -8 9.9763 8 KVEC( 788) = 6 -8 -18 9.9885 16 KVEC( 789) = 0 -10 -18 9.9885 8 KVEC( 790) = 6 -9 -13 9.9926 16 KVEC( 791) = 5 -5 -28 9.9930 8 KVEC( 792) = 1 -7 -28 9.9930 16 KVEC( 793) = 1 -4 -33 10.0016 16 KVEC( 794) = 1 -3 -34 10.0127 16 KVEC( 795) = 6 -10 0 10.0142 8 KVEC( 796) = 4 -9 -19 10.0265 16 KVEC( 797) = 6 -10 -2 10.0302 16 KVEC( 798) = 3 -6 -29 10.0376 16 KVEC( 799) = 5 -7 -24 10.0422 16 KVEC( 800) = 7 -9 -8 10.0499 16 KVEC( 801) = 3 -11 -8 10.0499 16 KVEC( 802) = 5 -8 -21 10.0528 16 KVEC( 803) = 4 -11 -1 10.0549 16 KVEC( 804) = 4 -10 -14 10.0640 16 KVEC( 805) = 4 -6 -28 10.0665 16 KVEC( 806) = 7 -8 -15 10.0698 16 KVEC( 807) = 1 -5 -32 10.0721 16 KVEC( 808) = 0 -8 -26 10.0750 8 KVEC( 809) = 1 -11 -12 10.0762 16 KVEC( 810) = 6 -10 -4 10.0782 16 KVEC( 811) = 4 -11 -3 10.0868 16 KVEC( 812) = 2 -6 -30 10.0899 16 KVEC( 813) = 5 -10 -11 10.0943 16 KVEC( 814) = 2 -11 -11 10.0943 16 KVEC( 815) = 1 -2 -35 10.1050 16 KVEC( 816) = 0 -9 -23 10.1109 8 KVEC( 817) = 8 -8 -10 10.1202 8 KVEC( 818) = 2 -10 -18 10.1351 16 KVEC( 819) = 0 -11 -13 10.1391 8 KVEC( 820) = 4 -11 -5 10.1504 16 KVEC( 821) = 6 -10 -6 10.1576 16 KVEC( 822) = 1 -10 -19 10.1725 16 KVEC( 823) = 5 -6 -27 10.1761 16 KVEC( 824) = 3 -10 -17 10.1781 16 KVEC( 825) = 0 -7 -29 10.1835 8 KVEC( 826) = 7 -9 -10 10.1928 16 KVEC( 827) = 3 -11 -10 10.1928 16 KVEC( 828) = 3 -8 -25 10.2003 16 KVEC( 829) = 0 0 -36 10.2043 2 KVEC( 830) = 5 -9 -18 10.2076 16 KVEC( 831) = 6 -9 -15 10.2152 16 KVEC( 832) = 7 -7 -20 10.2177 8 KVEC( 833) = 2 -8 -26 10.2204 16 KVEC( 834) = 1 -6 -31 10.2223 16 KVEC( 835) = 0 -4 -34 10.2312 8 KVEC( 836) = 4 -11 -7 10.2449 16 KVEC( 837) = 0 -3 -35 10.2499 8 KVEC( 838) = 6 -7 -23 10.2558 16 KVEC( 839) = 2 -9 -23 10.2558 16 KVEC( 840) = 3 -9 -22 10.2592 16 KVEC( 841) = 4 -8 -24 10.2601 16 KVEC( 842) = 6 -10 -8 10.2677 16 KVEC( 843) = 1 -1 -36 10.2764 8 KVEC( 844) = 1 -11 -14 10.2814 16 KVEC( 845) = 5 -10 -13 10.2835 16 KVEC( 846) = 2 -11 -13 10.2835 16 KVEC( 847) = 3 -7 -28 10.2839 16 KVEC( 848) = 4 -4 -32 10.2893 8 KVEC( 849) = 6 -8 -20 10.2896 16 KVEC( 850) = 0 -10 -20 10.2896 8 KVEC( 851) = 3 -4 -33 10.2923 16 KVEC( 852) = 0 -5 -33 10.2923 8 KVEC( 853) = 8 -8 -12 10.2934 8 KVEC( 854) = 4 -10 -16 10.3007 16 KVEC( 855) = 3 -3 -34 10.3031 8 KVEC( 856) = 0 -12 0 10.3045 4 KVEC( 857) = 4 -7 -27 10.3200 16 KVEC( 858) = 1 -8 -27 10.3200 16 KVEC( 859) = 0 -12 -2 10.3201 8 KVEC( 860) = 7 -8 -17 10.3220 16 KVEC( 861) = 2 -7 -29 10.3273 16 KVEC( 862) = 1 -9 -24 10.3317 16 KVEC( 863) = 4 -9 -21 10.3421 16 KVEC( 864) = 8 -9 -1 10.3441 16 KVEC( 865) = 1 -12 -1 10.3441 16 KVEC( 866) = 0 -2 -36 10.3479 8 KVEC( 867) = 0 -11 -15 10.3586 8 KVEC( 868) = 3 -5 -32 10.3608 16 KVEC( 869) = 6 -6 -26 10.3637 8 KVEC( 870) = 7 -9 -12 10.3648 16 KVEC( 871) = 3 -11 -12 10.3648 16 KVEC( 872) = 4 -5 -31 10.3656 16 KVEC( 873) = 0 -12 -4 10.3667 8 KVEC( 874) = 4 -11 -9 10.3696 16 KVEC( 875) = 2 -4 -34 10.3744 16 KVEC( 876) = 8 -9 -3 10.3751 16 KVEC( 877) = 1 -12 -3 10.3751 16 KVEC( 878) = 5 -11 0 10.3758 8 KVEC( 879) = 5 -11 -2 10.3913 16 KVEC( 880) = 2 -3 -35 10.3928 16 KVEC( 881) = 5 -8 -23 10.3986 16 KVEC( 882) = 6 -10 -10 10.4076 16 KVEC( 883) = 0 -6 -32 10.4317 8 KVEC( 884) = 2 -10 -20 10.4320 16 KVEC( 885) = 5 -7 -26 10.4346 16 KVEC( 886) = 2 -5 -33 10.4346 16 KVEC( 887) = 8 -9 -5 10.4369 16 KVEC( 888) = 1 -12 -5 10.4369 16 KVEC( 889) = 5 -11 -4 10.4376 16 KVEC( 890) = 0 -12 -6 10.4439 8 KVEC( 891) = 2 -12 0 10.4466 8 KVEC( 892) = 5 -5 -30 10.4490 8 KVEC( 893) = 1 -7 -30 10.4490 16 KVEC( 894) = 3 -10 -19 10.4585 16 KVEC( 895) = 2 -12 -2 10.4620 16 KVEC( 896) = 6 -9 -17 10.4639 16 KVEC( 897) = 1 -10 -21 10.4837 16 KVEC( 898) = 0 -9 -25 10.4854 8 KVEC( 899) = 7 -10 -1 10.4857 16 KVEC( 900) = 2 -2 -36 10.4894 8 KVEC( 901) = 8 -8 -14 10.4944 8 KVEC( 902) = 0 -8 -28 10.4968 8 KVEC( 903) = 5 -10 -15 10.5000 16 KVEC( 904) = 2 -11 -15 10.5000 16 KVEC( 905) = 5 -9 -20 10.5024 16 KVEC( 906) = 3 -6 -31 10.5069 16 KVEC( 907) = 2 -12 -4 10.5080 16 KVEC( 908) = 1 -11 -16 10.5133 16 KVEC( 909) = 5 -11 -6 10.5143 16 KVEC( 910) = 7 -10 -3 10.5163 16 KVEC( 911) = 4 -6 -30 10.5193 16 KVEC( 912) = 0 -1 -37 10.5229 8 KVEC( 913) = 4 -11 -11 10.5234 16 KVEC( 914) = 8 -9 -7 10.5289 16 KVEC( 915) = 1 -12 -7 10.5289 16 KVEC( 916) = 1 -4 -35 10.5337 16 KVEC( 917) = 7 -7 -22 10.5428 8 KVEC( 918) = 0 -12 -8 10.5511 8 KVEC( 919) = 1 -3 -36 10.5595 16 KVEC( 920) = 4 -10 -18 10.5626 16 KVEC( 921) = 7 -9 -14 10.5644 16 KVEC( 922) = 3 -11 -14 10.5644 16 KVEC( 923) = 2 -6 -32 10.5721 16 KVEC( 924) = 6 -10 -12 10.5761 16 KVEC( 925) = 7 -10 -5 10.5772 16 KVEC( 926) = 2 -12 -6 10.5842 16 KVEC( 927) = 1 -5 -34 10.5855 16 KVEC( 928) = 7 -8 -19 10.5985 16 KVEC( 929) = 3 -8 -27 10.6019 16 KVEC( 930) = 0 -11 -17 10.6039 8 KVEC( 931) = 5 -6 -29 10.6090 16 KVEC( 932) = 6 -8 -22 10.6125 16 KVEC( 933) = 0 -10 -22 10.6125 8 KVEC( 934) = 3 -9 -24 10.6134 16 KVEC( 935) = 5 -11 -8 10.6207 16 KVEC( 936) = 6 -7 -25 10.6251 16 KVEC( 937) = 2 -9 -25 10.6251 16 KVEC( 938) = 3 -12 -1 10.6254 16 KVEC( 939) = 2 -8 -28 10.6364 16 KVEC( 940) = 4 -8 -26 10.6445 16 KVEC( 941) = 0 -7 -31 10.6463 8 KVEC( 942) = 8 -9 -9 10.6503 16 KVEC( 943) = 1 -12 -9 10.6503 16 KVEC( 944) = 3 -12 -3 10.6556 16 KVEC( 945) = 1 -2 -37 10.6621 16 KVEC( 946) = 7 -10 -7 10.6680 16 KVEC( 947) = 4 -9 -23 10.6784 16 KVEC( 948) = 0 -12 -10 10.6872 8 KVEC( 949) = 2 -12 -8 10.6899 16 KVEC( 950) = 4 -11 -13 10.7051 16 KVEC( 951) = 1 -9 -26 10.7135 16 KVEC( 952) = 1 -6 -33 10.7135 16 KVEC( 953) = 3 -12 -5 10.7158 16 KVEC( 954) = 8 -8 -16 10.7216 8 KVEC( 955) = 3 -7 -30 10.7275 16 KVEC( 956) = 6 -9 -19 10.7368 16 KVEC( 957) = 5 -10 -17 10.7421 16 KVEC( 958) = 2 -11 -17 10.7421 16 KVEC( 959) = 4 -7 -29 10.7471 16 KVEC( 960) = 1 -8 -29 10.7471 16 KVEC( 961) = 2 -10 -22 10.7506 16 KVEC( 962) = 5 -11 -10 10.7560 16 KVEC( 963) = 3 -10 -21 10.7614 16 KVEC( 964) = 5 -8 -25 10.7630 16 KVEC( 965) = 6 -11 -1 10.7633 16 KVEC( 966) = 0 -4 -36 10.7669 8 KVEC( 967) = 1 -11 -18 10.7700 16 KVEC( 968) = 0 0 -38 10.7713 2 KVEC( 969) = 6 -10 -14 10.7718 16 KVEC( 970) = 6 -6 -28 10.7742 8 KVEC( 971) = 2 -7 -31 10.7840 16 KVEC( 972) = 7 -10 -9 10.7878 16 KVEC( 973) = 7 -9 -16 10.7902 16 KVEC( 974) = 3 -11 -16 10.7902 16 KVEC( 975) = 4 -4 -34 10.7924 8 KVEC( 976) = 6 -11 -3 10.7931 16 KVEC( 977) = 0 -3 -37 10.7996 8 KVEC( 978) = 8 -9 -11 10.8001 16 KVEC( 979) = 1 -12 -11 10.8001 16 KVEC( 980) = 3 -12 -7 10.8054 16 KVEC( 981) = 3 -4 -35 10.8101 16 KVEC( 982) = 0 -5 -35 10.8101 8 KVEC( 983) = 1 -10 -23 10.8157 16 KVEC( 984) = 5 -9 -22 10.8190 16 KVEC( 985) = 2 -12 -10 10.8244 16 KVEC( 986) = 3 -3 -36 10.8352 8 KVEC( 987) = 1 -1 -38 10.8395 8 KVEC( 988) = 5 -7 -28 10.8424 16 KVEC( 989) = 4 -10 -20 10.8478 16 KVEC( 990) = 4 -5 -33 10.8503 16 KVEC( 991) = 0 -12 -12 10.8514 8 KVEC( 992) = 6 -11 -5 10.8525 16 KVEC( 993) = 3 -5 -34 10.8605 16 KVEC( 994) = 4 -12 0 10.8619 8 KVEC( 995) = 0 -11 -19 10.8733 8 KVEC( 996) = 0 -9 -27 10.8766 8 KVEC( 997) = 4 -12 -2 10.8767 16 KVEC( 998) = 7 -7 -24 10.8877 8 KVEC( 999) = 7 -8 -21 10.8975 16 KVEC( 1000) = 2 -4 -36 10.9030 16 KVEC( 1001) = 0 -2 -38 10.9073 8 KVEC( 1002) = 4 -11 -15 10.9132 16 KVEC( 1003) = 5 -5 -32 10.9153 8 KVEC( 1004) = 1 -7 -32 10.9153 16 KVEC( 1005) = 5 -11 -12 10.9191 16 KVEC( 1006) = 4 -12 -4 10.9209 16 KVEC( 1007) = 3 -12 -9 10.9237 16 KVEC( 1008) = 0 -6 -34 10.9282 8 KVEC( 1009) = 9 -9 0 10.9296 4 KVEC( 1010) = 0 -8 -30 10.9318 8 KVEC( 1011) = 2 -3 -37 10.9353 16 KVEC( 1012) = 7 -10 -11 10.9358 16 KVEC( 1013) = 6 -11 -7 10.9410 16 KVEC( 1014) = 9 -9 -2 10.9443 8 KVEC( 1015) = 2 -5 -35 10.9457 16 KVEC( 1016) = 6 -8 -24 10.9552 16 KVEC( 1017) = 0 -10 -24 10.9552 8 KVEC( 1018) = 8 -8 -18 10.9735 8 KVEC( 1019) = 8 -9 -13 10.9772 16 KVEC( 1020) = 1 -12 -13 10.9772 16 KVEC( 1021) = 4 -6 -32 10.9826 16 KVEC( 1022) = 3 -9 -26 10.9854 16 KVEC( 1023) = 3 -6 -33 10.9854 16 KVEC( 1024) = 2 -12 -12 10.9864 16 KVEC( 1025) = 9 -9 -4 10.9882 8 KVEC( 1026) = 6 -10 -16 10.9933 16 KVEC( 1027) = 4 -12 -6 10.9942 16 KVEC( 1028) = 8 -10 0 10.9968 8 KVEC( 1029) = 5 -10 -19 11.0081 16 KVEC( 1030) = 2 -11 -19 11.0081 16 KVEC( 1031) = 6 -7 -27 11.0113 16 KVEC( 1032) = 2 -9 -27 11.0113 16 KVEC( 1033) = 8 -10 -2 11.0114 16 KVEC( 1034) = 3 -8 -29 11.0182 16 KVEC( 1035) = 6 -9 -21 11.0320 16 KVEC( 1036) = 4 -9 -25 11.0337 16 KVEC( 1037) = 7 -9 -18 11.0404 16 KVEC( 1038) = 3 -11 -18 11.0404 16 KVEC( 1039) = 2 -2 -38 11.0417 8 KVEC( 1040) = 0 -12 -14 11.0422 8 KVEC( 1041) = 4 -8 -28 11.0445 16 KVEC( 1042) = 1 -11 -20 11.0498 16 KVEC( 1043) = 5 -6 -31 11.0541 16 KVEC( 1044) = 8 -10 -4 11.0551 16 KVEC( 1045) = 6 -11 -9 11.0579 16 KVEC( 1046) = 9 -9 -6 11.0611 8 KVEC( 1047) = 2 -6 -34 11.0623 16 KVEC( 1048) = 2 -8 -30 11.0659 16 KVEC( 1049) = 1 -4 -37 11.0693 16 KVEC( 1050) = 3 -12 -11 11.0698 16 KVEC( 1051) = 3 -10 -23 11.0850 16 KVEC( 1052) = 0 -1 -39 11.0880 8 KVEC( 1053) = 2 -10 -24 11.0890 16 KVEC( 1054) = 4 -12 -8 11.0961 16 KVEC( 1055) = 1 -5 -36 11.1041 16 KVEC( 1056) = 1 -3 -38 11.1083 16 KVEC( 1057) = 5 -11 -14 11.1088 16 KVEC( 1058) = 7 -10 -13 11.1107 16 KVEC( 1059) = 1 -9 -28 11.1111 16 KVEC( 1060) = 0 -7 -33 11.1188 8 KVEC( 1061) = 8 -10 -6 11.1276 16 KVEC( 1062) = 5 -8 -27 11.1445 16 KVEC( 1063) = 4 -11 -17 11.1463 16 KVEC( 1064) = 4 -10 -22 11.1545 16 KVEC( 1065) = 5 -9 -24 11.1553 16 KVEC( 1066) = 9 -9 -8 11.1623 8 KVEC( 1067) = 0 -11 -21 11.1649 8 KVEC( 1068) = 1 -10 -25 11.1665 16 KVEC( 1069) = 5 -12 -1 11.1668 16 KVEC( 1070) = 0 -13 -1 11.1668 8 KVEC( 1071) = 2 -12 -14 11.1750 16 KVEC( 1072) = 8 -9 -15 11.1802 16 KVEC( 1073) = 1 -12 -15 11.1802 16 KVEC( 1074) = 3 -7 -32 11.1822 16 KVEC( 1075) = 4 -7 -31 11.1867 16 KVEC( 1076) = 1 -8 -31 11.1867 16 KVEC( 1077) = 5 -12 -3 11.1955 16 KVEC( 1078) = 0 -13 -3 11.1955 8 KVEC( 1079) = 7 -11 0 11.1962 8 KVEC( 1080) = 1 -13 0 11.1962 8 KVEC( 1081) = 6 -6 -30 11.1983 8 KVEC( 1082) = 6 -11 -11 11.2023 16 KVEC( 1083) = 7 -11 -2 11.2105 16 KVEC( 1084) = 1 -13 -2 11.2105 16 KVEC( 1085) = 1 -6 -35 11.2119 16 KVEC( 1086) = 7 -8 -23 11.2173 16 KVEC( 1087) = 1 -2 -39 11.2202 16 KVEC( 1088) = 4 -12 -10 11.2257 16 KVEC( 1089) = 8 -10 -8 11.2282 16 KVEC( 1090) = 6 -10 -18 11.2390 16 KVEC( 1091) = 3 -12 -13 11.2427 16 KVEC( 1092) = 8 -8 -20 11.2482 8 KVEC( 1093) = 7 -7 -26 11.2507 8 KVEC( 1094) = 2 -7 -33 11.2507 16 KVEC( 1095) = 5 -12 -5 11.2528 16 KVEC( 1096) = 0 -13 -5 11.2528 8 KVEC( 1097) = 7 -11 -4 11.2534 16 KVEC( 1098) = 1 -13 -4 11.2534 16 KVEC( 1099) = 0 -12 -16 11.2584 8 KVEC( 1100) = 5 -7 -30 11.2640 16 KVEC( 1101) = 0 -9 -29 11.2827 8 KVEC( 1102) = 9 -9 -10 11.2912 8 KVEC( 1103) = 5 -10 -21 11.2962 16 KVEC( 1104) = 2 -11 -21 11.2962 16 KVEC( 1105) = 2 -13 -1 11.2981 16 KVEC( 1106) = -4 -4 -36 11.3015 8 KVEC( 1107) = 0 -4 -38 11.3057 8 KVEC( 1108) = 7 -10 -15 11.3114 16 KVEC( 1109) = 7 -9 -20 11.3136 16 KVEC( 1110) = 3 -11 -20 11.3136 16 KVEC( 1111) = 6 -8 -26 11.3160 16 KVEC( 1112) = 0 -10 -26 11.3160 8 KVEC( 1113) = 5 -11 -16 11.3237 16 KVEC( 1114) = 7 -11 -6 11.3246 16 KVEC( 1115) = 1 -13 -6 11.3246 16 KVEC( 1116) = 2 -13 -3 11.3265 16 KVEC( 1117) = 0 -5 -37 11.3326 8 KVEC( 1118) = -3 -4 -37 11.3326 16 KVEC( 1119) = 0 0 -40 11.3382 2 KVEC( 1120) = 5 -12 -7 11.3382 16 KVEC( 1121) = 0 -13 -7 11.3382 8 KVEC( 1122) = -4 -5 -35 11.3427 16 KVEC( 1123) = 6 -9 -23 11.3480 16 KVEC( 1124) = 0 -3 -39 11.3509 8 KVEC( 1125) = 1 -11 -22 11.3511 16 KVEC( 1126) = 8 -10 -10 11.3563 16 KVEC( 1127) = -3 -5 -36 11.3666 16 KVEC( 1128) = -3 -3 -38 11.3707 8 KVEC( 1129) = 6 -11 -13 11.3731 16 KVEC( 1130) = 3 -9 -28 11.3735 16 KVEC( 1131) = 0 -8 -32 11.3784 8 KVEC( 1132) = 4 -12 -12 11.3820 16 KVEC( 1133) = 2 -13 -5 11.3831 16 KVEC( 1134) = 2 -12 -16 11.3886 16 KVEC( 1135) = 1 -7 -34 11.3908 16 KVEC( 1136) = -5 -5 -34 11.3908 8 KVEC( 1137) = 4 -11 -19 11.4029 16 KVEC( 1138) = 1 -1 -40 11.4030 8 KVEC( 1139) = 4 -9 -27 11.4061 16 KVEC( 1140) = 8 -9 -17 11.4079 16 KVEC( 1141) = 1 -12 -17 11.4079 16 KVEC( 1142) = 6 -7 -29 11.4126 16 KVEC( 1143) = 2 -9 -29 11.4126 16 KVEC( 1144) = 7 -11 -8 11.4235 16 KVEC( 1145) = 1 -13 -8 11.4235 16 KVEC( 1146) = 3 -10 -25 11.4276 16 KVEC( 1147) = 0 -6 -36 11.4313 8 KVEC( 1148) = -2 -4 -38 11.4354 16 KVEC( 1149) = 3 -12 -15 11.4410 16 KVEC( 1150) = 2 -10 -26 11.4456 16 KVEC( 1151) = 9 -9 -12 11.4466 8 KVEC( 1152) = 3 -8 -31 11.4473 16 KVEC( 1153) = 5 -12 -9 11.4510 16 KVEC( 1154) = 0 -13 -9 11.4510 8 KVEC( 1155) = -4 -6 -34 11.4553 16 KVEC( 1156) = 3 -13 0 11.4566 8 KVEC( 1157) = 4 -8 -30 11.4587 16 KVEC( 1158) = -2 -5 -37 11.4620 16 KVEC( 1159) = 0 -2 -40 11.4675 8 KVEC( 1160) = 2 -13 -7 11.4675 16 KVEC( 1161) = 3 -13 -2 11.4706 16 KVEC( 1162) = -3 -6 -35 11.4720 16 KVEC( 1163) = 0 -11 -23 11.4772 8 KVEC( 1164) = -2 -3 -39 11.4801 16 KVEC( 1165) = 4 -10 -24 11.4811 16 KVEC( 1166) = 0 -12 -18 11.4985 8 KVEC( 1167) = 2 -8 -32 11.5072 16 KVEC( 1168) = 6 -10 -20 11.5075 16 KVEC( 1169) = 5 -9 -26 11.5098 16 KVEC( 1170) = -5 -6 -33 11.5099 16 KVEC( 1171) = 8 -10 -12 11.5109 16 KVEC( 1172) = 3 -13 -4 11.5126 16 KVEC( 1173) = 6 -12 0 11.5208 8 KVEC( 1174) = 1 -9 -30 11.5229 16 KVEC( 1175) = 1 -10 -27 11.5346 16 KVEC( 1176) = 6 -12 -2 11.5347 16 KVEC( 1177) = 7 -10 -17 11.5364 16 KVEC( 1178) = 5 -8 -29 11.5411 16 KVEC( 1179) = 8 -8 -22 11.5444 8 KVEC( 1180) = 7 -11 -10 11.5494 16 KVEC( 1181) = 1 -13 -10 11.5494 16 KVEC( 1182) = 7 -8 -25 11.5560 16 KVEC( 1183) = 9 -10 -1 11.5562 16 KVEC( 1184) = -2 -6 -36 11.5596 16 KVEC( 1185) = 5 -11 -18 11.5624 16 KVEC( 1186) = 4 -12 -14 11.5641 16 KVEC( 1187) = 6 -11 -15 11.5692 16 KVEC( 1188) = 6 -12 -4 11.5764 16 KVEC( 1189) = 2 -13 -9 11.5791 16 KVEC( 1190) = 3 -13 -6 11.5821 16 KVEC( 1191) = 9 -10 -3 11.5840 16 KVEC( 1192) = 5 -12 -11 11.5905 16 KVEC( 1193) = 0 -13 -11 11.5905 8 KVEC( 1194) = -2 -2 -40 11.5954 8 KVEC( 1195) = 0 -7 -35 11.5998 8 KVEC( 1196) = 5 -10 -23 11.6050 16 KVEC( 1197) = 2 -11 -23 11.6050 16 KVEC( 1198) = -1 -4 -39 11.6078 16 KVEC( 1199) = 7 -9 -22 11.6081 16 KVEC( 1200) = 3 -11 -22 11.6081 16 KVEC( 1201) = 2 -12 -18 11.6260 16 KVEC( 1202) = -1 -5 -38 11.6272 16 KVEC( 1203) = 9 -9 -14 11.6277 8 KVEC( 1204) = 7 -7 -28 11.6299 8 KVEC( 1205) = -6 -6 -32 11.6347 8 KVEC( 1206) = 1 -8 -33 11.6373 16 KVEC( 1207) = -4 -7 -33 11.6373 16 KVEC( 1208) = 9 -10 -5 11.6393 16 KVEC( 1209) = 6 -12 -6 11.6456 16 KVEC( 1210) = -3 -7 -34 11.6468 16 KVEC( 1211) = 0 -1 -41 11.6533 8 KVEC( 1212) = 8 -9 -19 11.6587 16 KVEC( 1213) = 1 -12 -19 11.6587 16 KVEC( 1214) = -1 -3 -40 11.6588 16 KVEC( 1215) = 3 -12 -17 11.6636 16 KVEC( 1216) = 1 -11 -24 11.6722 16 KVEC( 1217) = 3 -13 -8 11.6789 16 KVEC( 1218) = 4 -11 -21 11.6813 16 KVEC( 1219) = 6 -9 -25 11.6829 16 KVEC( 1220) = 8 -11 -1 11.6831 16 KVEC( 1221) = 4 -13 -1 11.6831 16 KVEC( 1222) = 8 -10 -14 11.6909 16 KVEC( 1223) = 6 -8 -28 11.6931 16 KVEC( 1224) = 0 -10 -28 11.6931 8 KVEC( 1225) = -5 -7 -32 11.6979 16 KVEC( 1226) = 7 -11 -12 11.7015 16 KVEC( 1227) = 1 -13 -12 11.7015 16 KVEC( 1228) = 0 -9 -31 11.7022 8 KVEC( 1229) = 8 -11 -3 11.7106 16 KVEC( 1230) = 4 -13 -3 11.7106 16 KVEC( 1231) = -1 -6 -37 11.7165 16 KVEC( 1232) = 2 -13 -11 11.7170 16 KVEC( 1233) = 9 -10 -7 11.7219 16 KVEC( 1234) = -2 -7 -35 11.7263 16 KVEC( 1235) = 6 -12 -8 11.7418 16 KVEC( 1236) = 5 -12 -13 11.7557 16 KVEC( 1237) = 0 -13 -13 11.7557 8 KVEC( 1238) = 0 -12 -20 11.7610 8 KVEC( 1239) = 8 -11 -5 11.7654 16 KVEC( 1240) = 4 -13 -5 11.7654 16 KVEC( 1241) = 4 -12 -16 11.7707 16 KVEC( 1242) = 3 -9 -30 11.7761 16 KVEC( 1243) = -1 -2 -41 11.7792 16 KVEC( 1244) = 7 -10 -19 11.7845 16 KVEC( 1245) = 3 -10 -27 11.7876 16 KVEC( 1246) = 6 -11 -17 11.7893 16 KVEC( 1247) = 4 -9 -29 11.7939 16 KVEC( 1248) = 6 -10 -22 11.7971 16 KVEC( 1249) = 3 -13 -10 11.8020 16 KVEC( 1250) = 0 -11 -25 11.8084 8 KVEC( 1251) = -4 -4 -38 11.8159 8 KVEC( 1252) = 2 -10 -28 11.8186 16 KVEC( 1253) = 5 -11 -20 11.8235 16 KVEC( 1254) = 4 -10 -26 11.8258 16 KVEC( 1255) = 2 -9 -31 11.8275 16 KVEC( 1256) = -6 -7 -31 11.8275 16 KVEC( 1257) = 9 -10 -9 11.8310 16 KVEC( 1258) = 9 -9 -16 11.8332 8 KVEC( 1259) = 0 -8 -34 11.8352 8 KVEC( 1260) = -4 -5 -37 11.8417 16 KVEC( 1261) = 8 -11 -7 11.8470 16 KVEC( 1262) = 4 -13 -7 11.8470 16 KVEC( 1263) = -3 -4 -39 11.8592 16 KVEC( 1264) = 8 -8 -24 11.8602 8 KVEC( 1265) = 6 -12 -10 11.8644 16 KVEC( 1266) = -1 -7 -36 11.8742 16 KVEC( 1267) = -5 -5 -36 11.8742 8 KVEC( 1268) = -3 -5 -38 11.8782 16 KVEC( 1269) = 7 -11 -14 11.8787 16 KVEC( 1270) = 1 -13 -14 11.8787 16 KVEC( 1271) = 2 -13 -13 11.8805 16 KVEC( 1272) = 5 -9 -28 11.8808 16 KVEC( 1273) = -4 -8 -32 11.8855 16 KVEC( 1274) = 2 -12 -20 11.8857 16 KVEC( 1275) = -3 -8 -33 11.8881 16 KVEC( 1276) = 8 -10 -16 11.8953 16 KVEC( 1277) = 0 0 -42 11.9051 2 KVEC( 1278) = 3 -12 -19 11.9090 16 KVEC( 1279) = -3 -3 -40 11.9091 8 KVEC( 1280) = 7 -8 -27 11.9120 16 KVEC( 1281) = 1 -10 -29 11.9183 16 KVEC( 1282) = 7 -9 -24 11.9222 16 KVEC( 1283) = 3 -11 -24 11.9222 16 KVEC( 1284) = 8 -9 -21 11.9312 16 KVEC( 1285) = 1 -12 -21 11.9312 16 KVEC( 1286) = 5 -10 -25 11.9327 16 KVEC( 1287) = 2 -11 -25 11.9327 16 KVEC( 1288) = 7 -12 -1 11.9329 16 KVEC( 1289) = -4 -6 -36 11.9362 16 KVEC( 1290) = 5 -12 -15 11.9455 16 KVEC( 1291) = 0 -13 -15 11.9455 8 KVEC( 1292) = 1 -9 -32 11.9474 16 KVEC( 1293) = 3 -13 -12 11.9509 16 KVEC( 1294) = -5 -8 -31 11.9515 16 KVEC( 1295) = 8 -11 -9 11.9551 16 KVEC( 1296) = 4 -13 -9 11.9551 16 KVEC( 1297) = -2 -8 -34 11.9592 16 KVEC( 1298) = 7 -12 -3 11.9598 16 KVEC( 1299) = 5 -13 0 11.9604 8 KVEC( 1300) = -3 -6 -37 11.9656 16 KVEC( 1301) = 9 -10 -11 11.9661 16 KVEC( 1302) = -1 -1 -42 11.9669 8 KVEC( 1303) = -2 -4 -40 11.9709 16 KVEC( 1304) = 5 -13 -2 11.9738 16 KVEC( 1305) = -5 -6 -35 11.9752 16 KVEC( 1306) = 4 -11 -23 11.9802 16 KVEC( 1307) = -2 -5 -39 11.9829 16 SIZE INCLUDING STAR MEMBERS = 17295 time in recpr: 2.000000000000000E-002 BZ-integration with TETRA-program. icor=: 1 Equal occupancy of degenerate states, tol=: 0.1E-05 call eord... call dos... ILOOP 1 ILOOP 2 FERMI ENERGY AT 0.535001308858736 SUM RULE OF TETRAHEDRON INTEGRATION CHECKED call eweigh... k-pnt spin band energy old/new occ. 1 1 32 0.541501 -0.000017/-0.000008 1 1 32 0.541501 0.000000/-0.000008 71 1 32 0.541766 -0.000024/-0.000012 71 1 32 0.541766 0.000000/-0.000012 161 1 32 0.542521 -0.000007/-0.000003 161 1 32 0.542521 0.000000/-0.000003 number of occupied bands: 36 highest energy: 0.584498487772687 Bandranges (emin - emax) and occupancy: band 1 -3.3359227866 -3.3321721971 0.200000D+01 band 2 -3.3358484074 -3.3317672645 0.200000D+01 band 3 -3.3317233351 -3.3277929530 0.200000D+01 band 4 -3.3313270695 -3.3277199833 0.200000D+01 band 5 -3.3256136060 -3.3248256217 0.200000D+01 band 6 -3.3248114192 -3.3240921528 0.200000D+01 band 7 -2.5117921353 -2.5109513508 0.200000D+01 band 8 -2.0791115967 -2.0788106575 0.200000D+01 band 9 -2.0790615076 -2.0787918009 0.200000D+01 band 10 -2.0789057292 -2.0785582349 0.200000D+01 band 11 -2.0787252981 -2.0785582349 0.200000D+01 band 12 -2.0787252981 -2.0785444935 0.200000D+01 band 13 -2.0778892474 -2.0776848973 0.200000D+01 band 14 -2.0775109050 -2.0770527289 0.200000D+01 band 15 -2.0774020847 -2.0770412480 0.200000D+01 band 16 -2.0767620961 -2.0765316539 0.200000D+01 band 17 -2.0767470869 -2.0764783387 0.200000D+01 band 18 -1.1243471513 -1.1166190009 0.200000D+01 band 19 -1.1226568340 -1.1158444576 0.200000D+01 band 20 -1.1124850275 -1.1102326398 0.200000D+01 band 21 -0.3978215137 -0.2890611271 0.200000D+01 band 22 -0.3263345593 -0.2357652318 0.200000D+01 band 23 0.1019580377 0.1977234922 0.200000D+01 band 24 0.1483779571 0.2799937338 0.200000D+01 band 25 0.2110579876 0.2971096946 0.200000D+01 band 26 0.2731875074 0.3194589659 0.200000D+01 band 27 0.2866923505 0.3645524018 0.200000D+01 band 28 0.3189843036 0.3980493762 0.200000D+01 band 29 0.3738180557 0.4451522416 0.200000D+01 band 30 0.4116742837 0.4708586735 0.200000D+01 band 31 0.4161773162 0.4919469637 0.200000D+01 band 32 0.4517839022 0.5456735659 0.190882D+01 band 33 0.4794040677 0.5477963814 0.188136D+01 band 34 0.4882032156 0.5601385132 0.175196D+01 band 35 0.5199663086 0.5993228735 0.367648D+00 band 36 0.5219794366 0.6234679418 0.902158D-01 band 37 0.5975242856 0.6920937755 0.000000D+00 band 38 0.6075844477 0.7425732951 0.000000D+00 band 39 0.6924808878 0.8049432967 0.000000D+00 band 40 0.7190212424 0.8356354832 0.000000D+00 band 41 0.7810491793 0.8720631187 0.000000D+00 band 42 0.7943062972 0.8863382801 0.000000D+00 band 43 0.8120930709 0.9167978052 0.000000D+00 band 44 0.8483392803 0.9547743377 0.000000D+00 band 45 0.8845550369 1.0901279332 0.000000D+00 band 46 0.9397849224 1.1226819228 0.000000D+00 band 47 0.9792319152 1.1495411109 0.000000D+00 band 48 0.9936443685 1.2618866444 0.000000D+00 band 49 1.0401431833 1.3178130363 0.000000D+00 band 50 1.1553756025 1.4109335319 0.000000D+00 band 51 1.1699161840 1.4939831217 0.000000D+00 band 52 1.2228632807 1.5046069936 0.000000D+00 band 53 1.2970868961 1.5558542985 0.000000D+00 band 54 1.3221312867 1.6274341229 0.000000D+00 band 55 1.4146326998 1.6415958963 0.000000D+00 band 56 1.4768528419 1.7076141395 0.000000D+00 band 57 1.4891604370 1.7550294305 0.000000D+00 band 58 1.5526133797 1.7768047983 0.000000D+00 band 59 1.5986464509 1.8197659461 0.000000D+00 band 60 1.6676609028 1.8833467495 0.000000D+00 band 61 1.6755012979 1.9098692592 0.000000D+00 band 62 1.7226422410 1.9340723076 0.000000D+00 band 63 1.7931359595 1.9941157531 0.000000D+00 band 64 1.8449324505 1.9998585178 0.000000D+00 band 65 1.9197348241 1.9995759193 0.000000D+00 band 66 1.9197348241 1.9986911843 0.000000D+00 band 67 1.9545320678 1.9960508500 0.000000D+00 eseper below EF 0.500000000000000 eseper minimum gap 5.000000000000000E-002 Energy to separate semicore and valence states: 5.195803772506799E-002 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.53500 wmist 67.9999999994067 FORCE-CALCULATION: F -------------------------------------------------------------------- W A V E F U N C T I O N S AND C H A R G E S IN S P H E R E S -------------------------------------------------------------------- :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 NOT EQUIV ATOM Fe1 LOCAL ROTATION MATRIX 0.70711 -0.70711 0.00000 0.70711 0.70711 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 1 POSITION: 0.500 0.000 0.250 1.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 EQUIV ATOM 2 POSITION: 0.000 0.500 0.250 0.00000 -1.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 ATOMIC PARAMETERS FOR Fe1 ENERGY PARAMETERS ARE 0.30 0.30 0.46 0.30 0.30 0.30 0.30 ENERGY PARAMETERS ARE 0.30 0.30 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.484677E+00 0.116097E+00 0.121151E+00 0.332187E+00 0.204854E-01 3 3 3 0 -0.484677E+00 0.116097E+00 0.121151E+00 0.332187E+00 0.204854E-01 3 3 3 1 0.575475E+00 0.123707E+00 -0.889871E-01 -0.323354E+00 0.144146E-01 2 2 2 1 0.575475E+00 0.123707E+00 -0.889871E-01 -0.323354E+00 0.144146E-01 2 2 2 2 0.167618E+00 -0.137942E+00 -0.623106E+00 -0.531824E+00 0.815845E+00 0 0 0 2 0.167618E+00 -0.137942E+00 -0.623106E+00 -0.531824E+00 0.815845E+00 0 0 0 3 0.753223E+00 0.770920E+00 -0.591934E-01 -0.293008E+00 0.435674E-02 0 0 0 3 0.753223E+00 0.770920E+00 -0.591934E-01 -0.293008E+00 0.435674E-02 0 0 0 4 0.862289E+00 0.130008E+01 -0.404455E-01 -0.264001E+00 0.162017E-02 0 0 0 4 0.862289E+00 0.130008E+01 -0.404455E-01 -0.264001E+00 0.162017E-02 0 0 0 5 0.950948E+00 0.186457E+01 -0.308406E-01 -0.244559E+00 0.805246E-03 0 0 0 5 0.950948E+00 0.186457E+01 -0.308406E-01 -0.244559E+00 0.805246E-03 0 0 0 6 0.102928E+01 0.247151E+01 -0.247544E-01 -0.229514E+00 0.456858E-03 0 0 0 6 0.102928E+01 0.247151E+01 -0.247544E-01 -0.229514E+00 0.456858E-03 0 0 0 7 0.110079E+01 0.312080E+01 -0.205201E-01 -0.217195E+00 0.281477E-03 0 0 0 7 0.110079E+01 0.312080E+01 -0.205201E-01 -0.217195E+00 0.281477E-03 0 0 0 8 0.116723E+01 0.381097E+01 -0.174042E-01 -0.206785E+00 0.183866E-03 0 0 0 8 0.116723E+01 0.381097E+01 -0.174042E-01 -0.206785E+00 0.183866E-03 0 0 0 LO COEFFICIENT: l,A,B,C 0 0.86781 3.47175 0.00000 1 -0.412227E-01 0.780499E-01 0 1 0 LO COEFFICIENT: l,A,B,C 1 0.78987 5.10804 0.00000 LO COEFFICIENT: l,A,B,C 1 0.07105 0.00000 0.99190 LO COEFFICIENT: l,A,B,C 2 0.97173 0.26140 0.00000 atom 1 ncomu 0 lmmax 8 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 0 TOTAL CHARGE INSIDE SPHERE 1: 13.235598 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3671 6.4187 6.4120 0.0295 2.1165 4.3022 0.0000 1.2816 1.3695 1.1432 2.6178 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0853 -0.3385 6.0615 -3.2922 0.0653 -0.3396 0.0067 -0.5852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2818 0.2052 0.3572 0.3151 6.3468 0.4310 0.0229 0.3350 EFG INSIDE SPHERE 1: 1.523130 UP TO R = 2.3900000 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.63350 MULTIPLICITY = 2 NOT EQUIV ATOM As1 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 0.633 1.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 EQUIV ATOM 2 POSITION: 0.000 0.000 0.366 -1.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 ATOMIC PARAMETERS FOR As1 ENERGY PARAMETERS ARE -0.82 0.30 -2.09 0.30 0.30 0.30 0.30 ENERGY PARAMETERS ARE 0.30 0.30 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.530840E+00 0.161037E+00 0.148331E+00 0.390425E+00 0.213672E-01 3 3 3 0 -0.530840E+00 0.161037E+00 0.148331E+00 0.390425E+00 0.213672E-01 3 3 3 1 0.549286E+00 -0.217425E+00 -0.132526E+00 -0.368368E+00 0.167871E-01 2 2 2 1 0.549286E+00 -0.217425E+00 -0.132526E+00 -0.368368E+00 0.167871E-01 2 2 2 2 0.722099E-01 -0.108705E+00 -0.113868E+01 -0.148790E+01 0.149076E+01 0 0 0 2 0.722099E-01 -0.108705E+00 -0.113868E+01 -0.148790E+01 0.149076E+01 0 0 0 3 0.892573E+00 0.938531E+00 -0.612278E-01 -0.323343E+00 0.321580E-02 0 0 0 3 0.892573E+00 0.938531E+00 -0.612278E-01 -0.323343E+00 0.321580E-02 0 0 0 4 0.104162E+01 0.171838E+01 -0.398375E-01 -0.287620E+00 0.106400E-02 0 0 0 4 0.104162E+01 0.171838E+01 -0.398375E-01 -0.287620E+00 0.106400E-02 0 0 0 5 0.115713E+01 0.253460E+01 -0.298050E-01 -0.265028E+00 0.505270E-03 0 0 0 5 0.115713E+01 0.253460E+01 -0.298050E-01 -0.265028E+00 0.505270E-03 0 0 0 6 0.125720E+01 0.340553E+01 -0.236773E-01 -0.247973E+00 0.279566E-03 0 0 0 6 0.125720E+01 0.340553E+01 -0.236773E-01 -0.247973E+00 0.279566E-03 0 0 0 7 0.134758E+01 0.433336E+01 -0.195019E-01 -0.234209E+00 0.169555E-03 0 0 0 7 0.134758E+01 0.433336E+01 -0.195019E-01 -0.234209E+00 0.169555E-03 0 0 0 8 0.143100E+01 0.531710E+01 -0.164700E-01 -0.222689E+00 0.109586E-03 0 0 0 8 0.143100E+01 0.531710E+01 -0.164700E-01 -0.222689E+00 0.109586E-03 0 0 0 0 -0.342327E+00 0.583099E+00 0 3 0 LO COEFFICIENT: l,A,B,C 0 0.88608 3.17106 0.00000 LO COEFFICIENT: l,A,B,C 0 1.67399 0.00000 -2.59582 LO COEFFICIENT: l,A,B,C 1 0.88100 3.65152 0.00000 2 -0.741121E+00 -0.435932E+00 0 1 0 LO COEFFICIENT: l,A,B,C 2 0.99702 0.06323 0.00000 LO COEFFICIENT: l,A,B,C 2 0.97638 0.00000 0.09513 atom 2 ncomu 0 lmmax 10 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 0 TOTAL CHARGE INSIDE SPHERE 2: 12.650138 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1508 1.465010.0201 0.0119 0.4779 0.9871 0.0000 2.0064 2.0058 2.0053 4.0026 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.2975 0.0087 -0.5081 9.9537 -2.0779 0.0003 -2.2707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0669 0.3181 1.4563 0.2766 0.0664 0.4197 0.0116 0.4542 EFG INSIDE SPHERE 2: 2.393293 UP TO R = 2.0800000 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 NOT EQUIV ATOM Ca1 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 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 ATOMIC PARAMETERS FOR Ca1 ENERGY PARAMETERS ARE 0.30 -1.15 0.30 0.30 0.30 0.30 0.30 ENERGY PARAMETERS ARE 0.30 0.30 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.537576E+00 -0.156550E+00 0.592722E-01 0.314892E+00 0.287189E-01 3 3 3 0 -0.537576E+00 -0.156550E+00 0.592722E-01 0.314892E+00 0.287189E-01 3 3 3 1 -0.127736E+00 0.150002E+00 0.543538E+00 0.614364E+00 0.579658E+00 1 1 1 1 -0.127736E+00 0.150002E+00 0.543538E+00 0.614364E+00 0.579658E+00 1 1 1 2 0.396141E+00 0.434275E-01 -0.262328E+00 -0.432674E+00 0.161652E+00 0 0 0 2 0.396141E+00 0.434275E-01 -0.262328E+00 -0.432674E+00 0.161652E+00 0 0 0 3 0.691495E+00 0.663777E+00 -0.645361E-01 -0.293332E+00 0.609155E-02 0 0 0 3 0.691495E+00 0.663777E+00 -0.645361E-01 -0.293332E+00 0.609155E-02 0 0 0 4 0.800205E+00 0.115117E+01 -0.427085E-01 -0.261385E+00 0.211065E-02 0 0 0 4 0.800205E+00 0.115117E+01 -0.427085E-01 -0.261385E+00 0.211065E-02 0 0 0 5 0.885833E+00 0.166342E+01 -0.321296E-01 -0.240946E+00 0.101465E-02 0 0 0 5 0.885833E+00 0.166342E+01 -0.321296E-01 -0.240946E+00 0.101465E-02 0 0 0 6 0.960454E+00 0.221071E+01 -0.256108E-01 -0.225524E+00 0.565432E-03 0 0 0 6 0.960454E+00 0.221071E+01 -0.256108E-01 -0.225524E+00 0.565432E-03 0 0 0 7 0.102809E+01 0.279425E+01 -0.211453E-01 -0.213082E+00 0.344670E-03 0 0 0 7 0.102809E+01 0.279425E+01 -0.211453E-01 -0.213082E+00 0.344670E-03 0 0 0 8 0.109068E+01 0.341335E+01 -0.178903E-01 -0.202665E+00 0.223617E-03 0 0 0 8 0.109068E+01 0.341335E+01 -0.178903E-01 -0.202665E+00 0.223617E-03 0 0 0 0 0.868996E-01 -0.117736E+00 0 2 0 LO COEFFICIENT: l,A,B,C 0 0.54535 4.94615 0.00000 LO COEFFICIENT: l,A,B,C 0 0.15548 0.00000 0.96183 1 0.463725E+00 0.401681E+00 0 2 0 LO COEFFICIENT: l,A,B,C 1 0.98437 0.23134 0.00000 LO COEFFICIENT: l,A,B,C 1 0.85659 0.00000 0.23595 atom 3 ncomu 0 lmmax 6 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 0 TOTAL CHARGE INSIDE SPHERE 3: 8.265459 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0546 5.9177 0.2824 0.0094 1.9740 3.9436 0.0000 0.0496 0.0600 0.0400 0.1328 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9874 -2.5039 5.8218 -1.1145 0.0087 -0.2925 0.0009 -0.3124 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0672 0.2225 0.0958 0.2819 0.2737 0.3611 0.0086 0.3474 EFG INSIDE SPHERE 3: -1.227716 UP TO R = 2.5000000 atpar (cpu,wall): 0.0 0.0 readvec (cpu,wall): 0.2 1.0 readvec, read only (cpu,wall): 0.1 0.9 blocked loop (cpu): 4.3 7.1 reduced (cpu): 0.2 0.5 ilm-tot loop (cpu): 10.2 16.4 ilm-1 loop (cpu): 3.2 ilm-2 loop (cpu): 3.2 ilm-3 loop (cpu): 3.2 write-clm (cpu,wall): 0.0 0.1 write-scf (cpu,wall): 0.0 0.0 write-efg (cpu,wakk): 0.0 0.0 write (cpu,wall): 0.0 0.1 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 SUM OF EIGENVALUES: -85.633925 max k indices: 4 4 13 n,iff1,iff2,iff3 593 24 24 60 FORCE-CALCULATION: F 1307 FOURIER COEFFICIENTS CALCULATED LARGEST COMPONENTS: 5 5 14 =====>>> CPU TIME SUMMARY TOTAL : 35.1 ... 100. PERCENT PART FERMI : 0.1 ... 0. PERCENT PART CLM : 15.2 ... 43. PERCENT PART FOURIR : 19.8 ... 56. PERCENT =====>>> WALL TIME SUMMARY TOTAL : 89.4 ... 100. PERCENT PART FERMI : 0.1 ... 0. PERCENT PART CLM : 25.7 ... 29. PERCENT PART FOURIR : 63.6 ... 71. PERCENT