Orca 5.0.4 RELEASE 1 2 3 4 5 7s4p1d 4s1p 7s4p1d 7s6p5d1f 7s4p1d 3s2p1d 2s1p 3s2p1d 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 C H H H C C H C C H H H C C C H C H C H C C C C H C H C H C C C H C H C H C C H C H N N N Nb H H H H H H H F 1 2 2 2 1 1 2 1 1 2 2 2 1 1 1 2 1 2 1 2 1 1 1 1 2 1 2 1 2 1 1 1 2 1 2 1 2 1 1 2 1 2 3 3 3 4 2 2 2 2 2 2 2 5 1 Nb ECP Def2-ECP 45 Nb 1 442.1816831999999 AuxInfo=1/0/N:1,9,26,17,24,28,15,19,23,30,14,21,6,5,8,22,13,44,43;32,34,41,36,39,38,54;31,45;46/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(14,15)(16,17)(18,19);(2,3)(4,5);;/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18-1,19-1;1.3,2.3,3.3,4.3,5.3,6.3;2.1;/rA:54nCHHHC3C3HC3CHHHC3C3C3HC3HC3HC3C3C3C3HC3HC3HC3CC3HC3HC3HCCHC3HNNN2NbHHHHHHHF/rB:s1;s1;s1;s1;s5;s6;s6;s8;s9;s9;s9;;s13;s14;s15;s15;s17;s17;s19;s13s19;;s22;s23;s24;s24;s26;s26;s28;s22s28;;;s32;s32;s34;s34;s36;s36;s38;s39;s32s39;s41;s8s13;s5s22;s31;s38s39s43s44s45;s31;s31;s31;s21;s14;s23;s30;s38;/rC:2.0744,-.233,3.5249;2.7204,-1.0492,3.1686;1.666,-.4979,4.5081;2.7178,.6508,3.6523;.9673,.0338,2.5435;-.3131,.2661,3.0346;-.4293,.1945,4.1155;-1.4552,.7296,2.329;-2.6172,1.1806,3.1772;-2.8416,2.2406,2.9849;-2.4017,1.0527,4.2441;-3.5318,.6232,2.9276;-2.6712,1.4913,.4565;-3.8724,.8173,.2102;-4.9541,1.4924,-.3518;-5.885,.9525,-.5415;-4.8544,2.8455,-.6699;-5.7037,3.371,-1.1119;-3.6613,3.5226,-.4173;-3.5715,4.5846,-.6585;-2.577,2.8516,.1408;2.5426,.0485,.6982;2.9158,-.9506,-.216;4.139,-.8761,-.8854;4.4096,-1.6598,-1.5972;5.0118,.1776,-.6364;5.9702,.234,-1.1568;4.6512,1.1682,.2831;5.328,2.0041,.4765;3.4279,1.1149,.9377;-.0137,2.767,-2.1776;-.7565,-3.0109,.2048;-.7914,-3.5987,1.1245;.214,-3.3376,-.812;.8574,-4.2111,-.6883;.2632,-2.5841,-1.9461;.9221,-2.8315,-2.7828;-.5103,-1.3657,-2.0421;-1.699,-1.1971,-1.176;-2.619,-.7581,-1.5724;-1.7384,-2.0848,-.0449;-2.5663,-1.9896,.6629;-1.543,.8315,1.0131;1.2414,.0226,1.2338;-.0223,1.5755,-1.4189;-.0661,.117,-.4463;-1.0132,3.2402,-2.1754;.7133,3.5072,-1.7949;.243,2.5562,-3.2311;-1.6343,3.3666,.3346;-3.9569,-.2405,.464;2.2487,-1.8021,-.3778;3.1268,1.9138,1.6188;-.6182,-.8569,-3.3051;/R:/0/N:1,9,31,26,17,24,28,15,19,32,34,23,30,14,21,41,36,6,5,8,22,13,39,38,54,45,44,43,46/E:(1,2)(4,5)(6,7,8,9)(12,13,14,15)(19,20)(21,22)(27,28)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.2 Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 0.804000 XMuePBE 0.219520 Correlation PBE PBE beta parameter CBetaPBE 0.066725 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.250000 ScalDFX 0.750000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF NL short-range parameter 6.900000 RI-approximation to the Coulomb term is turned on functions 1736 RIJ-COSX (HFX calculated with COS-X)) on IntName reaction-8_dneb_irc_2 HFTyp RHF Charge 0 Mult 1 NEL 212 Dim 548 ENuc 2968.6098942827 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 2.386e-04 Time for diagonalization 0.048 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.024 sec Total time needed 0.075 sec 0 1 PBE0 D3BJ def2-SVP def2/J RIJCOSX TightSCF defgrid3 IRC pal8 irc maxiter 50 inithess read hess_filename "reaction-8_dneb_freq.hess" Init_displ length Scale_init_displ 0.1 TolRMSG 1e-6 maxcore 3700 442.1816831999999 AuxInfo=1/0/N:1,9,26,17,24,28,15,19,23,30,14,21,6,5,8,22,13,44,43;32,34,41,36,39,38,54;31,45;46/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(14,15)(16,17)(18,19);(2,3)(4,5);;/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18-1,19-1;1.3,2.3,3.3,4.3,5.3,6.3;2.1;/rA:54nCHHHC3C3HC3CHHHC3C3C3HC3HC3HC3C3C3C3HC3HC3HC3CC3HC3HC3HCCHC3HNNN2NbHHHHHHHF/rB:s1;s1;s1;s1;s5;s6;s6;s8;s9;s9;s9;;s13;s14;s15;s15;s17;s17;s19;s13s19;;s22;s23;s24;s24;s26;s26;s28;s22s28;;;s32;s32;s34;s34;s36;s36;s38;s39;s32s39;s41;s8s13;s5s22;s31;s38s39s43s44s45;s31;s31;s31;s21;s14;s23;s30;s38;/rC:2.0744,-.233,3.5249;2.7204,-1.0492,3.1686;1.666,-.4979,4.5081;2.7178,.6508,3.6523;.9673,.0338,2.5435;-.3131,.2661,3.0346;-.4293,.1945,4.1155;-1.4552,.7296,2.329;-2.6172,1.1806,3.1772;-2.8416,2.2406,2.9849;-2.4017,1.0527,4.2441;-3.5318,.6232,2.9276;-2.6712,1.4913,.4565;-3.8724,.8173,.2102;-4.9541,1.4924,-.3518;-5.885,.9525,-.5415;-4.8544,2.8455,-.6699;-5.7037,3.371,-1.1119;-3.6613,3.5226,-.4173;-3.5715,4.5846,-.6585;-2.577,2.8516,.1408;2.5426,.0485,.6982;2.9158,-.9506,-.216;4.139,-.8761,-.8854;4.4096,-1.6598,-1.5972;5.0118,.1776,-.6364;5.9702,.234,-1.1568;4.6512,1.1682,.2831;5.328,2.0041,.4765;3.4279,1.1149,.9377;-.0137,2.767,-2.1776;-.7565,-3.0109,.2048;-.7914,-3.5987,1.1245;.214,-3.3376,-.812;.8574,-4.2111,-.6883;.2632,-2.5841,-1.9461;.9221,-2.8315,-2.7828;-.5103,-1.3657,-2.0421;-1.699,-1.1971,-1.176;-2.619,-.7581,-1.5724;-1.7384,-2.0848,-.0449;-2.5663,-1.9896,.6629;-1.543,.8315,1.0131;1.2414,.0226,1.2338;-.0223,1.5755,-1.4189;-.0661,.117,-.4463;-1.0132,3.2402,-2.1754;.7133,3.5072,-1.7949;.243,2.5562,-3.2311;-1.6343,3.3666,.3346;-3.9569,-.2405,.464;2.2487,-1.8021,-.3778;3.1268,1.9138,1.6188;-.6182,-.8569,-3.3051;/R:/0/N:1,9,31,26,17,24,28,15,19,32,34,23,30,14,21,41,36,6,5,8,22,13,39,38,54,45,44,43,46/E:(1,2)(4,5)(6,7,8,9)(12,13,14,15)(19,20)(21,22)(27,28)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.2 -1248.48029482 2968.60989428 -4217.09018910 -7622.11067006 3405.02048095 -2446.84100631 1198.36071149 2.04182345 105.999961523785 105.999961523785 211.999923047569 -126.570920984901 -7.206498595951 -133.777419580853 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -673.1541 -392.0170 -391.8240 -390.3737 -280.2061 -280.1641 -279.8797 -279.7763 -279.5524 -278.8926 -278.8615 -278.8054 -278.7718 -278.7560 -278.7301 -278.7081 -278.6477 -278.6382 -278.6350 -278.6259 -278.5991 -278.5366 -278.5343 -278.4361 -278.3600 -278.2511 -278.1010 -278.0923 -63.8699 -38.6523 -37.9963 -37.9460 -32.3239 -26.3142 -25.9942 -23.8854 -23.6337 -23.3484 -22.4253 -22.0783 -21.2450 -20.9825 -20.7772 -20.5964 -20.2727 -20.1083 -20.0336 -19.3922 -17.5597 -17.2351 -17.0378 -16.9611 -16.6622 -16.4409 -16.4222 -15.9060 -15.4046 -14.6611 -14.4795 -14.0522 -13.7752 -13.6400 -13.2827 -13.2602 -13.1069 -13.0012 -12.8316 -12.5434 -12.3633 -12.2758 -12.1933 -12.0271 -11.9403 -11.9074 -11.8348 -11.7284 -11.6039 -11.4976 -11.4793 -11.3195 -11.0268 -10.8752 -10.7406 -10.5693 -10.4703 -10.4035 -10.2262 -10.2042 -10.1248 -9.9467 -9.8552 -9.5065 -9.3823 -9.2263 -9.1154 -8.7290 -7.5942 -7.4666 -7.3407 -7.2692 -7.1285 -6.9319 -6.6139 -6.3343 -5.9451 -4.3571 -1.2989 -0.9708 -0.6335 -0.2477 -0.1586 -0.0967 0.2131 0.7144 1.1473 1.3078 1.5642 1.6215 1.8310 1.9660 2.1477 2.3377 2.4398 2.5519 2.7603 2.8308 2.9714 3.1255 3.2284 3.3996 3.5213 3.7256 3.7590 3.8722 3.9461 4.0333 4.2187 4.2533 4.3191 4.4077 4.5090 4.5611 4.6733 4.9247 5.0405 5.1420 5.2206 5.4808 5.7111 6.0661 6.2211 6.3391 6.6945 6.9376 6.9540 7.2078 7.3179 7.5024 7.8194 7.9970 8.0430 8.1169 8.2211 8.3271 8.6889 8.9793 9.0446 9.1231 9.2580 9.5355 9.6348 9.7821 9.8656 10.1134 10.4194 10.6194 10.7062 10.9527 11.2109 11.3065 11.4863 11.6828 11.7480 12.0322 12.2281 12.3578 12.4203 12.4812 12.6666 12.7248 12.8763 12.9568 13.0203 13.3010 13.4036 13.5568 13.6648 13.7241 13.8770 13.9303 14.0116 14.1262 14.2929 14.4566 14.5530 14.6404 14.9784 15.0988 15.2058 15.5432 15.6400 15.7222 15.8392 15.9227 16.0324 16.3364 16.4009 16.4836 16.6530 16.8002 16.8794 17.2043 17.3564 17.3760 17.5029 17.7065 17.8017 17.9034 18.0094 18.0562 18.0984 18.1394 18.2714 18.4415 18.5574 18.7072 18.7422 18.8514 18.9347 18.9942 19.0213 19.2035 19.2899 19.3682 19.4047 19.5420 19.6055 19.7916 19.8982 19.9265 20.0650 20.1543 20.2465 20.4809 20.6087 20.7138 20.8313 20.8537 20.9312 21.0881 21.1739 21.3162 21.4384 21.5923 21.8687 22.0983 22.1190 22.2657 22.3859 22.5508 22.7013 22.8179 22.9603 23.1397 23.3187 23.5047 23.6923 23.8343 24.0779 24.1290 24.4549 24.6568 25.2164 25.4658 25.7192 25.8047 25.8544 26.4318 26.7011 27.5330 27.8831 28.2327 28.5337 28.7300 29.0259 29.1725 29.6302 29.8174 30.2034 30.2509 30.4841 30.8550 30.9681 31.3346 31.6971 31.7906 32.0958 32.2476 32.5910 32.7046 32.9598 33.1413 33.7596 33.9649 34.0488 34.1749 34.2803 34.4493 34.5800 34.8105 34.9800 35.0719 35.1656 35.5009 35.5270 35.9239 36.0246 36.1726 36.3120 36.4724 36.6414 37.0841 37.3045 37.3850 37.8420 38.6189 38.7900 39.3443 39.6515 40.0406 40.2867 40.7602 40.9459 41.0991 41.3097 41.6710 41.8234 42.0979 42.5820 42.7590 42.8489 43.0536 43.1659 43.5249 44.0639 44.4244 44.6004 44.9391 45.4440 45.6392 45.7777 46.0659 46.1290 46.3569 46.4180 46.6989 46.8879 47.1720 47.2375 47.5565 47.5973 47.7604 47.7660 48.0967 48.1303 48.3108 48.3274 48.4481 48.5200 48.6352 48.6669 48.7323 48.7812 48.9324 49.0799 49.1929 49.3066 49.4891 49.5398 49.6643 49.7184 49.8430 49.9546 50.0024 50.2510 50.3789 50.4319 50.6181 50.9531 51.0264 51.3056 51.3981 51.9332 51.9713 52.0096 52.3722 52.6892 52.7976 52.8769 53.1709 53.1900 53.3649 53.4222 53.6089 53.8344 54.2891 54.3844 54.5276 54.6948 54.7837 54.9435 55.2774 55.4789 55.5654 55.7649 55.9741 56.1365 56.2801 56.6346 56.8520 56.9089 57.3661 57.7159 57.8668 58.7887 58.8322 58.8963 59.1040 59.3798 59.4084 59.7169 60.1373 60.2468 60.3658 60.4570 60.6833 61.1814 61.3174 61.4971 61.6326 61.7963 62.0552 62.3253 62.4502 62.5368 62.7007 62.7431 62.9298 63.1847 63.2265 63.3660 63.7677 64.0653 64.2465 64.2668 64.3598 64.6157 64.8551 64.9363 65.2614 65.7945 66.0616 66.1806 66.3271 67.1465 67.3822 67.7649 67.9448 68.2931 69.1653 69.2210 69.7656 69.9299 70.0865 70.6434 71.3162 71.5313 71.7072 71.8351 72.1055 72.4204 72.6869 72.7401 73.1228 73.3988 74.1390 74.5184 74.7195 74.7420 74.9048 75.0597 75.1894 75.2797 75.4967 75.6152 75.8665 76.4509 76.7090 77.0212 77.5238 77.9025 78.2799 78.4267 78.9300 79.1462 79.4542 79.5486 79.9786 80.3484 80.7766 81.2516 81.5790 81.7776 81.9075 82.0101 82.2410 84.1354 84.2984 84.4306 85.4188 85.6910 85.9647 86.1178 86.7636 86.9122 88.0344 88.1273 89.3212 89.5680 91.1416 91.4384 94.1734 95.7343 96.3901 99.8220 100.1802 106.4115 1002.0065 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 C H H H C C H C C H H H C C C H C H C H C C C C H C H C H C C C H C H C H C C H C H N N N Nb H H H H H H H F 0.006973 0.070896 0.048717 0.064405 0.046841 -0.092425 -0.008514 0.009820 0.049432 0.070724 0.041916 0.056575 0.045575 0.000512 -0.027421 0.018719 -0.006900 0.019087 -0.023719 0.018837 0.026797 0.056527 -0.040212 -0.000816 0.023733 -0.009814 0.023715 -0.019471 0.023562 0.002719 0.060971 -0.030285 0.022002 -0.091722 0.021141 0.045146 0.032421 0.018631 -0.210942 0.078218 -0.006552 0.037460 -0.384261 -0.474370 -0.403166 0.791759 0.046343 0.037552 0.055718 0.021367 0.004780 0.049505 0.018972 -0.237474 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 C H H H C C H C C H H H C C C H C H C H C C C C H C H C H C C C H C H C H C C H C H N N N Nb H H H H H H H F -0.061720 0.047840 0.040158 0.047767 0.084359 -0.161947 0.031035 0.083228 -0.062312 0.053094 0.035588 0.047259 0.036461 -0.035602 -0.028036 0.034987 -0.043106 0.033355 -0.029424 0.034264 -0.021740 0.029001 -0.029070 -0.014645 0.038134 -0.038250 0.035270 -0.020039 0.036484 -0.030991 -0.000166 -0.056856 0.034215 -0.074829 0.032349 -0.014612 0.044186 0.025176 -0.078052 0.057369 0.008081 0.038570 -0.033382 -0.093179 -0.081011 -0.160830 0.031493 0.025314 0.037932 0.044840 0.034958 0.056318 0.038736 -0.088021 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 C H H H C C H C C H H H C C C H C H C H C C C C H C H C H C C C H C H C H C C H C H N N N Nb H H H H H H H F 5.9930 0.9291 0.9513 0.9356 5.9532 6.0924 1.0085 5.9902 5.9506 0.9293 0.9581 0.9434 5.9544 5.9995 6.0274 0.9813 6.0069 0.9809 6.0237 0.9812 5.9732 5.9435 6.0402 6.0008 0.9763 6.0098 0.9763 6.0195 0.9764 5.9973 5.9390 6.0303 0.9780 6.0917 0.9789 5.9549 0.9676 5.9814 6.2109 0.9218 6.0066 0.9625 7.3843 7.4744 7.4032 12.2082 0.9537 0.9624 0.9443 0.9786 0.9952 0.9505 0.9810 9.2375 6.0000 1.0000 1.0000 1.0000 6.0000 6.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 6.0000 1.0000 6.0000 1.0000 7.0000 7.0000 7.0000 13.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 9.0000 0.0070 0.0709 0.0487 0.0644 0.0468 -0.0924 -0.0085 0.0098 0.0494 0.0707 0.0419 0.0566 0.0456 0.0005 -0.0274 0.0187 -0.0069 0.0191 -0.0237 0.0188 0.0268 0.0565 -0.0402 -0.0008 0.0237 -0.0098 0.0237 -0.0195 0.0236 0.0027 0.0610 -0.0303 0.0220 -0.0917 0.0211 0.0451 0.0324 0.0186 -0.2109 0.0782 -0.0066 0.0375 -0.3843 -0.4744 -0.4032 0.7918 0.0463 0.0376 0.0557 0.0214 0.0048 0.0495 0.0190 -0.2375 3.9170 0.9890 0.9945 0.9950 4.0827 3.8266 1.0057 4.0705 3.8939 0.9960 0.9925 1.0023 3.9788 3.8798 3.8498 0.9813 3.8201 0.9817 3.8267 0.9816 3.8758 3.9242 3.8497 3.8553 0.9817 3.8278 0.9820 3.8489 0.9814 3.8756 3.9433 3.8577 0.9813 3.8509 0.9825 3.7580 0.9905 3.7127 3.6631 0.9947 3.8547 0.9828 3.1285 3.0654 3.3614 5.6453 0.9858 0.9732 0.9772 0.9941 0.9937 1.0173 0.9914 1.0987 3.9170 0.9890 0.9945 0.9950 4.0827 3.8266 1.0057 4.0705 3.8939 0.9960 0.9925 1.0023 3.9788 3.8798 3.8498 0.9813 3.8201 0.9817 3.8267 0.9816 3.8758 3.9242 3.8497 3.8553 0.9817 3.8278 0.9820 3.8489 0.9814 3.8756 3.9433 3.8577 0.9813 3.8509 0.9825 3.7580 0.9905 3.7127 3.6631 0.9947 3.8547 0.9828 3.1285 3.0654 3.3614 5.6453 0.9858 0.9732 0.9772 0.9941 0.9937 1.0173 0.9914 1.0987 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9416 0.9529 0.9399 1.0787 1.4522 1.3338 0.9325 1.2887 1.0740 1.4862 0.9329 0.9539 0.9353 1.3952 1.4137 0.9386 1.3738 0.9804 0.9794 1.3891 0.9878 1.3789 0.9795 1.3687 0.9784 1.3702 1.3548 0.9747 1.3643 0.9459 0.9794 1.4067 0.9868 1.3585 0.9787 1.4111 0.9819 1.0214 0.9479 0.9561 0.9527 0.9767 1.1382 1.5758 0.1367 0.9778 1.5783 0.9852 1.0686 0.8839 0.7164 0.9279 0.9333 1.1071 0.6532 0.9629 0.1053 0.5512 0.5938 2.2068 0.1048 0 1 0 2 0 3 0 4 4 5 4 43 5 6 5 7 7 8 7 42 8 9 8 10 8 11 12 13 12 20 12 42 13 14 13 50 14 15 14 16 16 17 16 18 18 19 18 20 20 49 21 22 21 29 21 43 22 23 22 51 23 24 23 25 25 26 25 27 27 28 27 29 29 52 30 44 30 46 30 47 30 48 31 32 31 33 31 40 31 45 33 34 33 35 35 36 35 37 37 38 37 45 37 53 38 39 38 40 38 45 40 41 40 45 42 45 43 45 44 45 45 53 -0.079801198 -1248.560096017892 -9.10348 9.62074 0.51726 13.14246 -12.66298 0.47948 42.54614 -41.02820 1.51794 1.67380 4.25447