Orca 5.0.4 RELEASE 1 2 3 4 5 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 S S P O O O C C C C C C H H H H H H H H H H H H H H H 1 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 215.16616099999993 AuxInfo=1/0/N:10,11,12,9,8,7,6,4,5,3,2,1/E:(2,3)(8,9)/CRV:7.1,10.4/rA:27nSSP4OOO1CCCCCCHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s1;s2s7;s2;s9;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:.8921,1.4231,.0077;-3.4899,.7732,.2344;1.5793,-.5319,-.2108;2.3569,-.8359,1.1499;2.774,-.4933,-1.2566;.5398,-1.5043,-.6194;-.8664,1.2619,-.4861;-1.7312,.8044,.6698;-3.5749,-.6291,-.9203;-3.2151,-1.9665,-.3061;1.6461,-.8931,2.3936;3.9146,.3592,-1.1036;-.9351,.6038,-1.3488;-1.1507,2.2625,-.8095;-1.6503,1.5054,1.5015;-1.4181,-.1714,1.0418;-4.6117,-.6332,-1.2604;-2.961,-.4217,-1.7975;-3.8306,-2.1812,.567;-3.3725,-2.7631,-1.0351;-2.169,-2.0079,-.005;.8736,-1.6614,2.3711;1.1929,.0706,2.6303;2.3744,-1.1411,3.1609;4.5215,.0571,-.2513;3.6189,1.4034,-.9885;4.5013,.2622,-2.0127; 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 759 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 615 ENuc 1148.6887006599 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 1.664e-04 Time for diagonalization 0.129 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.060 sec Total time needed 0.199 sec 16 16 15 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 215.16616099999993 AuxInfo=1/0/N:10,11,12,9,8,7,6,4,5,3,2,1/E:(2,3)(8,9)/CRV:7.1,10.4/rA:27nSSP4OOO1CCCCCCHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s1;s2s7;s2;s9;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:.8921,1.4231,.0077;-3.4899,.7732,.2344;1.5793,-.5319,-.2108;2.3569,-.8359,1.1499;2.774,-.4933,-1.2566;.5398,-1.5043,-.6194;-.8664,1.2619,-.4861;-1.7312,.8044,.6698;-3.5749,-.6291,-.9203;-3.2151,-1.9665,-.3061;1.6461,-.8931,2.3936;3.9146,.3592,-1.1036;-.9351,.6038,-1.3488;-1.1507,2.2625,-.8095;-1.6503,1.5054,1.5015;-1.4181,-.1714,1.0418;-4.6117,-.6332,-1.2604;-2.961,-.4217,-1.7975;-3.8306,-2.1812,.567;-3.3725,-2.7631,-1.0351;-2.169,-2.0079,-.005;.8736,-1.6614,2.3711;1.1929,.0706,2.6303;2.3744,-1.1411,3.1609;4.5215,.0571,-.2513;3.6189,1.4034,-.9885;4.5013,.2622,-2.0127; 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" 215.16616099999993 AuxInfo=1/0/N:10,11,12,9,8,7,6,4,5,3,2,1/E:(2,3)(8,9)/CRV:7.1,10.4/rA:27nSSP4OOO1CCCCCCHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s1;s2s7;s2;s9;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:.8921,1.4231,.0077;-3.4899,.7732,.2344;1.5793,-.5319,-.2108;2.3569,-.8359,1.1499;2.774,-.4933,-1.2566;.5398,-1.5043,-.6194;-.8664,1.2619,-.4861;-1.7312,.8044,.6698;-3.5749,-.6291,-.9203;-3.2151,-1.9665,-.3061;1.6461,-.8931,2.3936;3.9146,.3592,-1.1036;-.9351,.6038,-1.3488;-1.1507,2.2625,-.8095;-1.6503,1.5054,1.5015;-1.4181,-.1714,1.0418;-4.6117,-.6332,-1.2604;-2.961,-.4217,-1.7975;-3.8306,-2.1812,.567;-3.3725,-2.7631,-1.0351;-2.169,-2.0079,-.005;.8736,-1.6614,2.3711;1.1929,.0706,2.6303;2.3744,-1.1411,3.1609;4.5215,.0571,-.2513;3.6189,1.4034,-.9885;4.5013,.2622,-2.0127; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O C H 2.4900 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 1591 GEPOL Volume 1662.4041 GEPOL Surface-area 927.7230 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -1601.28172585 1148.68870066 -2749.97042651 -4490.49481699 1740.52439048 -0.02822828 -3198.29534561 1597.01361976 2.00267255 61.000120518930 61.000120518930 122.000241037860 -99.373785827450 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2420.7625 -2420.0645 -2103.0315 -524.5626 -524.5491 -522.8294 -281.0505 -281.0178 -280.7009 -280.3372 -280.1412 -279.1476 -219.3141 -218.5771 -184.2876 -163.6240 -163.5305 -163.4030 -162.9042 -162.7990 -162.6557 -134.0401 -134.0226 -133.9687 -32.9947 -31.6725 -29.9655 -25.7638 -24.6429 -23.3008 -22.7979 -22.1903 -21.2900 -20.0500 -18.5029 -18.2484 -17.1364 -16.5087 -16.0687 -15.7892 -15.3911 -15.0886 -14.9030 -14.8740 -14.1826 -13.9533 -13.7053 -13.3571 -12.9515 -12.6863 -12.5658 -12.2503 -11.9956 -11.7787 -11.5413 -11.4438 -11.1884 -10.7749 -10.6128 -9.6159 -8.5281 1.9952 2.8364 3.1787 3.5308 3.7168 4.0124 4.0970 4.1034 4.3576 4.6680 4.7623 4.9107 5.1344 5.1853 5.4293 5.6120 5.7004 5.7412 5.9424 5.9993 6.1732 6.3702 6.8116 7.0417 7.2691 7.5019 7.6637 7.7733 7.8067 8.2326 8.2955 8.5668 8.6634 8.7479 8.9294 9.1553 9.3398 9.6520 9.7953 10.1079 10.1653 10.3192 10.6389 10.7735 11.0798 11.5392 11.7259 12.1418 12.3499 12.5976 12.7808 12.9883 13.0842 13.2278 13.3759 13.6143 13.7208 13.8445 13.9733 14.1037 14.3514 14.4388 14.4690 14.6140 14.8300 14.8837 15.0047 15.1000 15.4394 15.5420 15.6073 15.7740 15.9185 16.1133 16.2783 16.5558 17.0000 17.3277 17.4041 17.5660 17.8618 18.0807 18.4413 18.5715 18.6519 18.9035 19.0210 19.5583 19.5992 20.1657 20.4428 20.6010 20.9195 21.2123 21.5335 21.8267 22.2579 22.5726 22.8147 23.0882 23.6761 23.7854 23.9639 24.3076 24.6018 24.9549 25.1409 25.5062 25.6226 26.1875 26.4663 26.5709 26.9241 27.0848 27.2848 27.5292 27.7813 27.9498 28.1796 28.2207 28.5806 28.8157 28.9864 29.1755 29.3241 29.4297 29.9916 30.1273 30.2989 30.6152 31.0003 31.1684 31.3918 31.5799 31.6394 31.9237 32.4443 32.5990 32.8083 33.0126 33.1272 33.1956 33.6481 33.9958 34.1273 34.4857 34.5912 34.7561 35.3040 35.5832 35.7133 36.0147 36.4670 36.5594 36.8887 37.0529 37.4342 37.7458 38.9100 39.2728 39.3201 39.6295 39.7980 39.9683 40.3619 40.5158 40.6986 40.9219 41.0895 41.2627 41.4156 41.8683 41.9999 42.1090 42.1735 42.2600 42.5555 42.8003 43.0981 43.2216 43.5174 43.7256 43.9446 44.2475 44.3691 44.4620 44.6788 44.8609 44.9331 45.0870 45.2445 45.6233 45.8514 46.0054 46.3174 46.6485 47.1094 47.1823 47.6963 48.2297 48.2867 48.3555 48.5729 48.7677 49.0886 49.3704 49.5579 49.7865 49.8777 50.8557 51.2026 51.5799 52.2436 52.5109 53.0600 53.3204 53.6259 53.9618 54.2332 54.3871 54.5619 55.0629 55.3634 55.8915 56.0299 56.7075 57.1915 57.5038 57.8637 58.1586 58.5326 59.0636 59.2893 59.4460 60.1797 60.3069 60.4526 60.7017 61.1205 61.9897 62.2505 63.0502 63.2251 64.3899 64.8445 65.2730 65.6505 65.7590 66.2988 66.5739 67.4662 67.8874 68.0220 68.5138 69.3256 69.6524 70.3545 70.6654 70.7814 71.6524 72.0069 72.4803 72.5055 72.7487 73.1112 73.3390 73.6558 74.1890 74.5284 74.5983 75.1550 75.5255 75.6583 76.4346 76.4940 76.9287 77.5194 78.0279 78.2741 78.3768 78.8555 79.1428 79.4391 79.6997 80.2008 80.4437 80.6263 81.1071 81.3037 81.6574 81.8278 81.8873 82.0996 82.4579 82.9085 83.0459 83.1757 83.5021 83.7676 84.1190 84.3254 84.8759 84.9603 85.4560 85.8150 86.1384 86.3636 86.5648 86.8944 87.2505 87.3152 87.6178 87.7753 88.0023 88.3887 88.9498 89.5859 89.7617 89.7660 89.9656 90.2486 90.4676 90.5488 90.8258 90.9993 91.2988 91.9106 92.3560 92.9595 93.0642 93.1937 93.4329 93.7293 93.8118 95.2998 95.6006 95.9377 96.9689 97.2341 97.7002 97.7488 98.1799 98.3201 98.6591 99.3991 99.5080 99.9813 100.3759 100.5492 100.6395 100.8426 101.1807 101.3512 101.5629 101.5748 102.0089 102.2280 102.2602 102.8795 103.3027 103.6598 103.8643 104.4167 104.6477 105.0571 105.5163 105.8627 106.0466 106.2373 106.5183 106.6553 107.1994 107.4094 108.0464 108.2022 108.9026 108.9911 109.6547 109.9665 110.3015 110.8792 110.9772 111.5139 111.6479 111.8798 112.1215 112.4208 112.8029 112.8473 112.9608 113.3495 113.8633 114.1369 114.3048 114.3860 114.7320 115.0218 115.5234 115.9139 116.5725 116.8205 117.2491 117.4180 117.6472 118.0411 118.5003 118.6068 118.6836 119.1280 119.6047 120.1692 120.9638 121.1696 122.3266 122.7265 123.5895 123.7969 124.3726 124.7553 125.8587 126.0069 126.1808 126.5488 127.0783 127.4268 127.9462 128.6193 129.3266 129.9615 130.1658 130.4949 131.7628 132.4925 132.8841 134.7462 135.1392 135.2809 136.3828 136.7080 136.8132 136.9021 137.1507 137.2268 137.4920 138.0690 138.3561 138.7236 139.0963 139.5202 139.8296 140.7674 141.1933 141.7308 141.9829 143.0702 143.2543 143.5131 143.8152 144.1075 144.6102 144.8486 145.4576 145.8056 145.8954 146.0993 146.7293 147.0502 147.3173 147.7381 147.9727 148.0834 148.1438 148.4208 149.0216 149.1274 149.5830 150.5354 150.8496 151.2669 151.6259 152.2568 152.4795 152.6331 152.8029 153.1836 153.2623 153.5560 153.9361 154.4578 154.9559 155.5558 155.9775 156.4903 157.3161 157.9960 158.2271 158.9804 160.3688 162.0764 162.8442 165.0709 166.7217 167.6492 168.2789 170.5758 173.4422 175.8099 177.2022 177.5993 180.7109 182.3097 183.3563 183.7260 185.0865 186.6112 187.9543 188.4217 188.6249 189.1133 189.1839 189.5643 189.8629 190.2453 190.5956 191.6326 191.9464 192.6026 194.7871 196.3908 198.4235 199.4734 200.2522 202.5862 214.1858 231.1963 237.7512 247.2615 247.5237 255.8315 256.8848 260.5388 262.4861 456.6048 527.7484 538.6689 632.0753 634.0081 636.5840 641.9575 642.2938 646.2934 1193.6873 1199.1983 1201.1104 -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 S S P O O O C C C C C C H H H H H H H H H H H H H H H -0.214322 -0.181961 0.847621 -0.342703 -0.354190 -0.636676 -0.061836 -0.148937 -0.108567 -0.249268 -0.116884 -0.109717 0.118427 0.127093 0.128454 0.104218 0.110937 0.096003 0.080906 0.097698 0.075417 0.126259 0.111879 0.135311 0.125386 0.110694 0.128760 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 S S P O O O C C C C C C H H H H H H H H H H H H H H H 16.2143 16.1820 14.1524 8.3427 8.3542 8.6367 6.0618 6.1489 6.1086 6.2493 6.1169 6.1097 0.8816 0.8729 0.8715 0.8958 0.8891 0.9040 0.9191 0.9023 0.9246 0.8737 0.8881 0.8647 0.8746 0.8893 0.8712 16.0000 16.0000 15.0000 8.0000 8.0000 8.0000 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 1.0000 1.0000 -0.2143 -0.1820 0.8476 -0.3427 -0.3542 -0.6367 -0.0618 -0.1489 -0.1086 -0.2493 -0.1169 -0.1097 0.1184 0.1271 0.1285 0.1042 0.1109 0.0960 0.0809 0.0977 0.0754 0.1263 0.1119 0.1353 0.1254 0.1107 0.1288 2.2574 2.1808 5.4797 2.0735 2.1152 1.9565 3.8154 3.9846 3.9517 3.9021 3.8379 3.8462 1.0285 1.0192 1.0089 1.0165 0.9992 1.0072 1.0157 1.0043 1.0136 0.9880 0.9958 0.9914 0.9913 0.9925 0.9892 2.2574 2.1808 5.4797 2.0735 2.1152 1.9565 3.8154 3.9846 3.9517 3.9021 3.8379 3.8462 1.0285 1.0192 1.0089 1.0165 0.9992 1.0072 1.0157 1.0043 1.0136 0.9880 0.9958 0.9914 0.9913 0.9925 0.9892 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 1.1170 0.9142 1.0243 1.0318 1.1678 1.2302 1.8557 0.8661 0.8613 0.9159 0.9988 0.9746 0.9783 1.0090 0.9383 0.9751 0.9951 0.9915 0.9847 0.9883 0.9751 0.9749 0.9766 0.9794 0.9713 0.9761 0 2 0 6 1 7 1 8 2 3 2 4 2 5 3 10 4 11 6 7 6 12 6 13 7 14 7 15 8 9 8 16 8 17 9 18 9 19 9 20 10 21 10 22 10 23 11 24 11 25 11 26 -0.011304890 -1601.293030740106 -6.26320 7.32137 1.05817 -3.63283 4.60498 0.97215 2.14756 -1.34420 0.80336 1.64626 4.18447