Orca 5.0.2 RELEASE 1 2 3 4 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 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 P O O O O O O C C C C C C C H H H H H H H H H H H H H 1 2 2 2 2 2 2 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 211.04506099999992 AuxInfo=1/0/N:9,14,11,12,10,8,13,7,5,6,3,4,2,1/E:(3,4)(11,12)/CRV:5.3,6.3,7.3,8.1,9.1,14.4/rA:27nP4OOOO1OO1C3CC3CCC3CHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s8;s3;s4;s6s7s10;s6;s9;s9;s9;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:1.5471,.1223,.5116;.5808,1.0589,-.3749;.5206,-.9964,.9792;2.5039,-.4913,-.5847;2.3039,.7962,1.584;-3.3918,-.2181,-.3226;-1.4464,-.6267,-1.3412;-.4744,1.7667,.1521;-.0999,3.0439,.8089;-1.7273,1.3233,.0258;.9534,-2.0459,1.8604;2.0389,-1.2788,-1.6923;-2.1279,.0693,-.6217;-3.9476,-1.4057,-.886;.4849,2.8623,1.7123;-.9836,3.614,1.0829;.5162,3.6476,.1407;-2.5111,1.9362,.4496;.1111,-2.7222,1.9736;1.2297,-1.6468,2.8352;1.795,-2.5948,1.4377;1.3782,-2.0809,-1.3661;2.9222,-1.7142,-2.1506;1.5287,-.6531,-2.4228;-4.9676,-1.4611,-.5171;-3.403,-2.2939,-.5658;-3.9623,-1.3627,-1.975; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 831 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 118 Dim 627 ENuc 1164.2499300059 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-04 Converg. threshold II (energy diff.) 1.000e-07 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 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 5.659e-05 Time for diagonalization 0.139 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.067 sec Total time needed 0.208 sec 15 8 8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 211.04506099999992 AuxInfo=1/0/N:9,14,11,12,10,8,13,7,5,6,3,4,2,1/E:(3,4)(11,12)/CRV:5.3,6.3,7.3,8.1,9.1,14.4/rA:27nP4OOOO1OO1C3CC3CCC3CHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s8;s3;s4;s6s7s10;s6;s9;s9;s9;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:1.5471,.1223,.5116;.5808,1.0589,-.3749;.5206,-.9964,.9792;2.5039,-.4913,-.5847;2.3039,.7962,1.584;-3.3918,-.2181,-.3226;-1.4464,-.6267,-1.3412;-.4744,1.7667,.1521;-.0999,3.0439,.8089;-1.7273,1.3233,.0258;.9534,-2.0459,1.8604;2.0389,-1.2788,-1.6923;-2.1279,.0693,-.6217;-3.9476,-1.4057,-.886;.4849,2.8623,1.7123;-.9836,3.614,1.0829;.5162,3.6476,.1407;-2.5111,1.9362,.4496;.1111,-2.7222,1.9736;1.2297,-1.6468,2.8352;1.795,-2.5948,1.4377;1.3782,-2.0809,-1.3661;2.9222,-1.7142,-2.1506;1.5287,-.6531,-2.4228;-4.9677,-1.4611,-.5171;-3.403,-2.2939,-.5658;-3.9623,-1.3627,-1.975; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.04506099999992 AuxInfo=1/0/N:9,14,11,12,10,8,13,7,5,6,3,4,2,1/E:(3,4)(11,12)/CRV:5.3,6.3,7.3,8.1,9.1,14.4/rA:27nP4OOOO1OO1C3CC3CCC3CHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s8;s3;s4;s6s7s10;s6;s9;s9;s9;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:1.5471,.1223,.5116;.5808,1.0589,-.3749;.5206,-.9964,.9792;2.5039,-.4913,-.5847;2.3039,.7962,1.584;-3.3918,-.2181,-.3226;-1.4464,-.6267,-1.3412;-.4744,1.7667,.1521;-.0999,3.0439,.8089;-1.7273,1.3233,.0258;.9534,-2.0459,1.8604;2.0389,-1.2788,-1.6923;-2.1279,.0693,-.6217;-3.9476,-1.4057,-.886;.4849,2.8623,1.7123;-.9836,3.614,1.0829;.5162,3.6476,.1407;-2.5111,1.9362,.4496;.1111,-2.7222,1.9736;1.2297,-1.6468,2.8352;1.795,-2.5948,1.4377;1.3782,-2.0809,-1.3661;2.9222,-1.7142,-2.1506;1.5287,-.6531,-2.4228;-4.9676,-1.4611,-.5171;-3.403,-2.2939,-.5658;-3.9623,-1.3627,-1.975; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM P O C H 2.1200 1.5200 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1726 GEPOL Volume 1364.4180 GEPOL Surface-area 873.9809 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1067.48662453 1164.24993001 -2231.73655453 -3781.16369772 1549.42714319 -0.03928590 -2131.12514123 1063.63851670 2.00361787 58.999979786039 58.999979786039 117.999959572078 -82.901041031659 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2103.4645 -524.9818 -524.7766 -524.6458 -524.5995 -523.1354 -522.8512 -283.5170 -282.3932 -281.0555 -281.0547 -280.8388 -279.9186 -279.6017 -184.6581 -134.4272 -134.4087 -134.3302 -33.8202 -33.6430 -32.2638 -31.7904 -31.1026 -29.9950 -25.4672 -23.6926 -22.9272 -22.3960 -22.2891 -20.4706 -18.9975 -18.0952 -17.5538 -17.3984 -16.5532 -16.4597 -16.2830 -15.9006 -15.7579 -15.4701 -15.0932 -14.9388 -14.6570 -14.4584 -14.0542 -13.6866 -13.5194 -13.3645 -12.9528 -12.5194 -12.4514 -12.3433 -11.9398 -11.5774 -11.5027 -11.2039 -11.0725 -10.5175 -9.8034 0.7702 2.9355 3.7274 3.9405 4.1310 4.2105 4.3862 4.5170 4.8015 4.9167 4.9530 5.3939 5.6124 5.6516 5.6835 5.8873 5.9953 6.0807 6.3885 6.5327 6.6540 6.7137 7.0159 7.3016 7.3894 7.4687 7.8095 8.1317 8.3308 8.4328 8.5470 8.8472 9.2339 9.2930 9.5826 9.7590 9.8021 9.9615 10.0966 10.7046 10.8865 11.0938 11.3094 11.4036 11.8039 11.9414 12.1211 12.4517 12.6153 12.8076 12.8593 13.0761 13.0927 13.4925 13.5814 13.7455 14.1956 14.3487 14.3547 14.5393 14.7295 14.8888 14.9091 15.0165 15.2001 15.3325 15.4689 15.6012 15.6379 15.8170 16.0774 16.2903 16.3989 16.5551 16.6562 17.3800 17.4369 17.7939 17.8750 18.2281 18.7032 18.9233 19.0288 19.3473 19.4568 19.9184 20.0381 20.3892 20.8857 21.1534 21.5662 22.0642 22.3788 22.6545 22.7651 23.2332 23.2499 23.6009 24.0402 24.3092 24.4680 24.8766 25.1486 25.2751 25.3901 25.8277 25.9499 26.2337 26.3223 26.7684 26.8969 27.0699 27.1500 27.3847 27.5972 27.9041 27.9918 28.1802 28.2296 28.3118 28.6628 29.1504 29.5110 29.6530 29.7374 30.1680 30.3484 30.4091 30.7082 30.9256 31.2970 31.3703 31.5460 31.8088 31.9243 32.0917 32.3052 32.7531 32.9683 33.2458 33.4053 34.0177 34.1817 34.4853 34.6331 35.0821 35.3702 35.5100 35.9495 36.2882 36.3165 37.1695 37.3269 37.7932 37.9128 38.1436 38.5103 38.9194 39.1603 39.6806 39.7628 39.8858 40.2180 40.4958 40.8216 41.0949 41.2567 41.4354 41.6971 41.8526 41.9116 42.1198 42.2181 42.3283 42.6967 42.7705 43.0845 43.3694 43.4622 43.7712 43.9592 44.2194 44.5081 44.7472 44.8123 45.0025 45.2368 45.6376 45.9577 46.7821 47.2204 47.3459 47.4876 48.1194 48.2114 48.6300 49.2720 49.7193 50.4462 50.6460 51.2435 51.4640 52.1590 52.6937 52.9985 53.5726 53.7087 53.7909 54.4641 54.7023 55.4735 55.6946 56.4665 56.6513 56.8561 57.2120 57.5118 58.2973 58.6850 59.0538 59.3790 59.9479 60.3327 60.7717 61.2716 61.6152 61.6934 62.0318 62.5420 62.7526 63.5043 63.7465 63.9391 64.8613 64.8960 65.2567 65.6539 66.1789 66.4763 67.2445 67.8264 68.1414 68.3561 69.2345 69.5146 70.0035 71.0244 71.1384 71.3989 71.5923 71.9766 72.1620 72.4581 72.8292 73.0178 73.4436 73.5535 74.8248 75.4462 75.6737 76.1260 76.5056 77.1477 77.4964 77.5230 77.7911 78.0776 78.4987 78.6567 78.7625 78.9573 79.0328 79.1076 79.4411 79.5694 79.8498 80.4593 80.5209 80.8914 81.0917 81.2204 81.4252 81.5275 82.0853 82.2080 82.2986 82.5300 82.7284 82.8860 83.1771 83.1934 83.3488 83.9847 84.0646 84.2290 84.7459 85.0432 85.2040 85.3823 85.6106 86.0790 86.3938 86.6621 86.9146 87.2910 87.6854 87.7387 87.9941 88.0614 88.6125 88.8358 89.1998 89.5759 89.7300 90.0289 90.5232 90.7903 91.5126 91.9643 92.2191 92.3974 92.8796 93.0021 93.2164 93.3582 93.5596 93.6259 93.8418 94.2950 95.2690 95.4003 95.4954 96.0541 96.3031 96.3680 96.8257 97.0551 97.2939 97.3491 97.5637 97.7894 97.8804 98.0669 98.6469 98.7993 99.2837 99.4894 100.0226 100.4073 100.6614 100.7799 101.1898 101.4073 101.6135 101.9116 102.0476 102.4381 102.7582 102.9440 103.1464 104.0041 104.8664 106.0632 106.2395 106.5903 106.6568 106.7859 107.0140 107.1602 107.6603 108.0735 108.3494 108.5297 108.8452 109.2965 109.3614 109.5790 111.1578 111.5886 111.7350 111.8681 111.9411 112.1912 112.6198 113.0349 113.3424 113.4639 113.5727 113.9585 114.1127 114.1646 114.5043 114.7872 115.1716 115.6627 116.1879 116.6313 116.7439 117.0719 117.4872 118.0984 118.3796 118.6542 119.1718 119.3420 119.5405 120.3680 120.4204 121.2391 122.7190 123.7729 124.1549 124.6749 124.7490 125.3222 125.8706 126.1412 126.2133 126.5186 126.5548 127.0792 127.1557 129.1275 129.3754 130.2491 130.8852 131.5470 132.2694 132.4240 132.9000 134.8170 135.1397 136.1609 136.5536 136.9722 137.0171 137.3019 137.6361 137.9076 138.0072 138.6104 138.8943 139.3903 139.7946 140.0755 140.7648 141.0124 141.2044 141.2690 141.6070 141.8162 142.2708 142.4394 143.2024 143.4306 143.5919 143.8528 144.1007 144.3630 144.5920 145.0764 145.1646 145.2266 145.6139 146.0001 146.3055 146.5112 146.6151 146.8782 147.5559 147.8152 147.9871 148.3483 148.6738 148.8348 149.2022 149.4660 149.6762 150.3880 150.9804 151.3177 152.1043 152.2742 152.3103 152.7479 152.9258 153.4413 153.8228 154.0487 154.1846 154.5366 154.9693 155.1719 155.4040 155.6004 156.0636 156.4973 157.3166 157.7544 160.5910 161.2231 161.4570 163.2018 164.1279 164.6588 165.1229 167.5304 168.0670 168.3553 169.4490 170.3787 171.2966 171.7342 172.3797 172.6573 175.4079 176.0732 176.1714 178.1294 178.2943 178.5308 179.7101 180.9224 181.3282 182.4001 182.9330 184.0460 185.1424 185.3439 185.5326 186.1016 187.2020 188.3130 189.8855 190.7532 190.9887 191.2254 191.6852 192.0789 193.0126 194.6023 195.3859 196.1009 197.7985 198.7278 199.7575 200.4746 201.5346 204.3890 205.0326 205.8844 230.2572 233.3291 238.5841 469.0386 621.2920 635.8127 641.3781 641.9635 642.7559 645.4706 646.2300 1193.6948 1198.6222 1200.2408 1202.0297 1204.9157 1207.0838 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 P O O O O O O C C C C C C C H H H H H H H H H H H H H 0.925041 -0.342436 -0.325056 -0.343107 -0.640536 -0.285171 -0.498312 0.252399 -0.198941 -0.283656 -0.116366 -0.112515 0.511118 -0.123657 0.103811 0.105032 0.113543 0.136510 0.125167 0.125397 0.126925 0.121071 0.135955 0.124528 0.129811 0.116025 0.117421 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 P O O O O O O C C C C C C C H H H H H H H H H H H H H 14.0750 8.3424 8.3251 8.3431 8.6405 8.2852 8.4983 5.7476 6.1989 6.2837 6.1164 6.1125 5.4889 6.1237 0.8962 0.8950 0.8865 0.8635 0.8748 0.8746 0.8731 0.8789 0.8640 0.8755 0.8702 0.8840 0.8826 15.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9250 -0.3424 -0.3251 -0.3431 -0.6405 -0.2852 -0.4983 0.2524 -0.1989 -0.2837 -0.1164 -0.1125 0.5111 -0.1237 0.1038 0.1050 0.1135 0.1365 0.1252 0.1254 0.1269 0.1211 0.1360 0.1245 0.1298 0.1160 0.1174 5.5909 2.1140 2.0700 2.1025 1.9769 2.1144 1.9891 3.8171 3.9474 3.8844 3.8387 3.8221 4.1051 3.8595 1.0128 1.0068 1.0004 1.0195 0.9892 0.9961 0.9842 0.9898 0.9908 0.9939 0.9941 0.9933 0.9940 5.5909 2.1140 2.0700 2.1025 1.9769 2.1144 1.9891 3.8171 3.9474 3.8844 3.8387 3.8221 4.1051 3.8595 1.0128 1.0068 1.0004 1.0195 0.9892 0.9961 0.9842 0.9898 0.9908 0.9939 0.9941 0.9933 0.9940 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 1.1034 1.1729 1.2478 1.9305 0.9226 0.8610 0.8464 1.1897 0.8711 1.8362 0.9872 1.7910 0.9619 0.9891 0.9740 1.0493 0.9777 0.9763 0.9802 0.9740 0.9755 0.9761 0.9784 0.9787 0.9794 0.9807 0 1 0 2 0 3 0 4 1 7 2 10 3 11 5 12 5 13 6 12 7 8 7 9 8 14 8 15 8 16 9 12 9 17 10 18 10 19 10 20 11 21 11 22 11 23 13 24 13 25 13 26 -0.011333794 -1067.497958321445 -6.58454 4.90714 -1.67740 -4.78404 3.74712 -1.03692 -0.43629 0.21575 -0.22054 1.98432 5.04373