Orca 5.0.2 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 S P 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 1 2 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 231.23176099999995 AuxInfo=1/0/N:10,11,12,9,8,7,5,6,4,3,2,1/E:(2,3)(7,8)/CRV:9.4,10.1/rA:27nSSS1P4OOCCCCCCHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s4;s1;s2s7;s2;s9;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:-.2717,1.3167,.4587;3.1628,-1.2043,-.8053;-1.37,-1.7977,1.3159;-1.7415,-.1636,.3758;-3.0282,.68,.8307;-2.0772,-.4412,-1.1607;1.2618,.3212,.4945;1.5562,-.356,-.8294;4.2288,.0119,-1.6348;4.396,1.3269,-.9015;-3.2087,1.0447,2.2034;-2.4413,.6053,-2.0704;1.1853,-.3992,1.3084;2.0367,1.0407,.7573;1.547,.3594,-1.6529;.8003,-1.1111,-1.0473;5.1914,-.4922,-1.7369;3.8496,.1758,-2.6448;4.7704,1.175,.1104;5.1097,1.9587,-1.4337;3.4587,1.8803,-.8411;-4.2163,1.4412,2.2939;-2.4931,1.811,2.5024;-3.1036,.1792,2.8582;-1.776,1.4651,-1.9819;-3.4702,.9208,-1.905;-2.3488,.193,-3.0715; 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 761 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 130 Dim 626 ENuc 1251.2044575513 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 1.657e-04 Time for diagonalization 0.134 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 0.203 sec 16 16 16 15 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 231.23176099999995 AuxInfo=1/0/N:10,11,12,9,8,7,5,6,4,3,2,1/E:(2,3)(7,8)/CRV:9.4,10.1/rA:27nSSS1P4OOCCCCCCHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s4;s1;s2s7;s2;s9;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:-.2717,1.3167,.4587;3.1628,-1.2043,-.8053;-1.37,-1.7977,1.3159;-1.7415,-.1636,.3758;-3.0282,.68,.8307;-2.0772,-.4412,-1.1607;1.2618,.3212,.4945;1.5562,-.356,-.8294;4.2288,.0119,-1.6348;4.396,1.3269,-.9015;-3.2087,1.0447,2.2034;-2.4413,.6053,-2.0704;1.1853,-.3992,1.3084;2.0367,1.0407,.7573;1.547,.3594,-1.6529;.8003,-1.1111,-1.0473;5.1914,-.4922,-1.7369;3.8496,.1758,-2.6448;4.7704,1.175,.1104;5.1097,1.9587,-1.4337;3.4587,1.8803,-.8411;-4.2163,1.4412,2.2939;-2.4931,1.811,2.5024;-3.1036,.1792,2.8582;-1.776,1.4651,-1.9819;-3.4702,.9208,-1.905;-2.3488,.193,-3.0715; 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" 231.23176099999995 AuxInfo=1/0/N:10,11,12,9,8,7,5,6,4,3,2,1/E:(2,3)(7,8)/CRV:9.4,10.1/rA:27nSSS1P4OOCCCCCCHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s4;s1;s2s7;s2;s9;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:-.2717,1.3167,.4587;3.1628,-1.2043,-.8053;-1.37,-1.7977,1.3159;-1.7415,-.1636,.3758;-3.0282,.68,.8307;-2.0772,-.4412,-1.1607;1.2618,.3212,.4945;1.5562,-.356,-.8294;4.2288,.0119,-1.6348;4.396,1.3269,-.9015;-3.2087,1.0447,2.2034;-2.4413,.6053,-2.0704;1.1853,-.3992,1.3084;2.0367,1.0407,.7573;1.547,.3594,-1.6529;.8003,-1.1111,-1.0473;5.1914,-.4922,-1.7369;3.8496,.1758,-2.6448;4.7704,1.175,.1104;5.1097,1.9587,-1.4337;3.4587,1.8803,-.8411;-4.2163,1.4412,2.2939;-2.4931,1.811,2.5024;-3.1036,.1792,2.8582;-1.776,1.4651,-1.9819;-3.4702,.9208,-1.905;-2.3488,.193,-3.0715; 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 1533 GEPOL Volume 1909.7225 GEPOL Surface-area 1010.8594 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -1924.22807855 1251.20445755 -3175.43253610 -5141.80184791 1966.36931181 -0.02162174 -3843.85611156 1919.62803301 2.00239632 65.000014511179 65.000014511179 130.000029022357 -112.323495749717 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2420.7460 -2420.0606 -2419.4309 -2103.1231 -524.5463 -524.5292 -280.9949 -280.9801 -280.6384 -280.3537 -280.1649 -279.1779 -219.2929 -218.5750 -218.0174 -184.3983 -163.5969 -163.5109 -163.3870 -162.8998 -162.7969 -162.6555 -162.3236 -162.1733 -162.1639 -134.1438 -134.1233 -134.0774 -32.7681 -31.6145 -25.8054 -24.8114 -23.9192 -22.9165 -22.2713 -21.9156 -21.2803 -19.8171 -18.5388 -18.2036 -17.0334 -16.3650 -15.9094 -15.7702 -15.3489 -15.0513 -14.8285 -14.5633 -14.0284 -13.8016 -13.6266 -13.0814 -12.8776 -12.5882 -12.2669 -12.2244 -12.0208 -11.3420 -11.2664 -10.7960 -10.6092 -9.9146 -9.4094 -9.1457 -8.5091 1.8389 2.6330 2.9966 3.1635 3.4656 3.5235 3.9070 3.9923 4.1864 4.2907 4.6192 4.8007 5.0122 5.1713 5.2156 5.3577 5.5094 5.6531 5.7457 5.9130 5.9267 6.1352 6.2256 6.6468 6.9413 7.0719 7.1730 7.7262 7.8322 7.8830 8.0160 8.1960 8.2709 8.6150 8.7317 8.7656 8.9899 9.0425 9.3407 9.4516 9.7376 9.9827 10.1775 10.3197 10.6902 10.8644 11.2964 11.3920 11.5181 11.8492 12.2388 12.4475 12.4686 12.8043 12.9260 13.0930 13.1921 13.3291 13.5664 13.6297 13.7973 13.8515 13.9666 14.1327 14.2683 14.4848 14.5659 14.6819 14.8217 15.0167 15.0339 15.1588 15.2142 15.2243 15.5390 15.7272 15.7433 16.0800 16.1517 16.3518 16.5716 16.6509 17.1435 17.2523 17.4390 17.9897 18.2551 18.3097 18.6838 18.8768 19.2276 19.5216 19.8688 20.1328 20.2867 20.7089 21.1441 21.2917 21.6149 21.8498 22.0107 22.3887 22.8048 22.8577 23.2738 23.4419 23.7663 24.1929 24.3484 24.7451 24.8918 25.4075 25.5813 25.7626 26.1398 26.2683 26.4101 26.9063 26.9695 27.1027 27.4889 27.7448 28.0489 28.0921 28.3195 28.6611 28.8007 29.0410 29.1292 29.3638 29.5546 30.1032 30.3750 30.4170 30.8269 31.0232 31.1965 31.3461 31.6642 31.9818 32.0772 32.1114 32.4168 32.7063 33.0040 33.0760 33.4029 33.5447 33.7815 34.3642 34.4797 34.7700 34.9262 35.2292 35.4458 35.4952 36.6219 36.6710 36.8559 37.2021 37.3734 37.7333 38.2498 38.3892 38.7645 39.3736 39.7051 39.8025 40.1888 40.4057 40.5397 40.7715 41.0178 41.1989 41.3110 41.4830 41.6577 41.7409 41.9975 42.0742 42.1331 42.3803 42.5206 42.6296 43.0463 43.2662 43.3415 43.7446 43.7871 43.9875 44.0782 44.3507 44.4485 44.6471 44.9070 44.9327 45.0699 45.1955 45.5039 45.7777 46.0707 46.2929 46.4416 46.6321 46.6690 47.1848 47.5893 47.6581 47.9975 48.0804 48.2436 48.4880 48.6571 48.8269 48.9875 49.3639 49.4374 49.8264 50.1210 50.4562 50.7648 51.2540 51.3698 52.1995 52.4633 52.7983 52.9103 53.3373 53.8932 54.1611 54.3302 54.6209 54.9099 55.1916 55.2377 55.4141 55.9635 56.2257 56.4467 56.7355 56.9531 57.3979 57.7608 58.6071 58.7377 59.2605 59.4288 59.9585 60.1630 60.5673 60.6954 60.9543 62.1310 62.6020 62.9315 63.3159 63.7950 64.6857 65.3354 65.5024 66.4972 66.6595 66.9587 67.1842 68.0440 68.2771 68.9839 69.3112 69.7688 70.1812 70.4448 71.0548 71.2004 71.8101 72.0166 72.3544 72.7444 72.9542 73.1713 73.8009 74.1407 74.2620 74.6059 74.6948 75.0137 75.4463 75.8089 76.2962 76.5239 76.9711 77.1165 77.8731 78.4901 78.6884 78.9785 79.0846 79.5036 79.9567 80.4108 80.5994 80.9212 81.3969 81.4917 81.7733 81.9653 82.0939 82.1426 82.4112 82.4900 82.7927 83.4111 83.8811 84.0258 84.4252 84.5507 84.8732 85.3675 85.6813 85.9574 86.4443 86.7419 86.9881 87.0698 87.3677 87.8306 88.1021 88.5334 88.6752 89.0692 89.4003 89.5332 89.7678 90.1982 90.2167 90.5199 90.8742 91.2057 91.4317 91.7917 92.6254 92.8742 93.1058 93.2770 93.3214 93.7879 94.0075 95.3336 95.8084 96.3600 96.9175 97.4814 97.6602 97.9815 98.0406 98.6518 99.1904 99.4559 99.9808 100.1871 100.5345 100.6514 100.8619 100.9336 101.3657 101.4435 101.6007 101.7440 102.0780 102.4286 102.5579 102.9216 103.0924 103.7993 104.1689 104.6030 104.8252 105.2506 105.5470 106.0892 106.2812 106.3733 106.6507 106.9823 107.0779 107.4467 107.6929 108.1368 108.8448 109.0345 109.3253 109.9685 110.4067 110.7629 111.1430 111.6279 111.8834 111.9920 112.2869 112.4840 112.7668 112.9222 113.4569 113.7399 114.0017 114.1405 114.3812 114.5509 115.1632 115.3896 116.3319 116.3905 116.6570 117.1203 117.3692 117.6650 117.9065 118.0862 118.5168 118.8486 118.9809 119.5568 120.2991 120.6603 121.3862 121.7079 122.7174 123.0085 123.9215 124.6393 124.8595 125.7499 126.0786 126.1971 126.6508 127.0248 127.3163 127.6727 128.3351 129.2537 129.7954 130.3332 130.5041 131.8586 132.5886 132.8636 134.6823 134.8271 135.2552 136.3835 136.5649 136.7704 136.9911 137.2325 137.3309 137.5732 138.6299 138.9869 139.0796 139.2510 139.5800 140.0405 140.6173 141.6157 141.8246 142.3297 143.3328 144.8217 145.1934 145.3767 145.6891 146.0921 146.4796 146.9916 147.1574 147.3469 147.6161 147.7445 147.9411 148.1519 148.9494 149.5338 149.9596 150.8851 151.0417 151.2334 152.0436 152.2006 152.8972 153.0966 153.1450 153.3237 153.5554 154.4762 154.5099 155.1585 155.4744 156.4847 157.0678 157.1856 158.1673 158.8923 159.2466 160.9660 162.2898 163.3380 166.1235 166.5311 166.8322 167.8542 169.8420 173.5151 178.9037 182.0905 182.7973 183.8515 184.4690 186.2906 186.9594 187.5015 188.2546 188.7490 188.9382 189.0935 189.1730 189.4649 189.8454 190.0749 191.0590 191.5936 191.6537 191.9896 194.8329 195.8445 197.7974 198.7097 199.4706 201.7282 210.5859 219.0617 230.5526 246.4707 247.0819 247.4816 247.8571 255.6704 257.8084 259.1145 260.9789 262.3327 430.9345 522.5483 527.6948 538.4176 631.6668 634.6166 635.7307 642.2279 642.6905 646.5199 1199.3394 1200.7161 -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 S P O O C C C C C C H H H H H H H H H H H H H H H -0.186276 -0.184310 -0.444488 0.649442 -0.352613 -0.344946 -0.108567 -0.130034 -0.099559 -0.258047 -0.106648 -0.112848 0.122868 0.137650 0.115564 0.117094 0.105602 0.094488 0.082219 0.100951 0.083557 0.129998 0.114392 0.108560 0.110121 0.126806 0.129022 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 S P O O C C C C C C H H H H H H H H H H H H H H H 16.1863 16.1843 16.4445 14.3506 8.3526 8.3449 6.1086 6.1300 6.0996 6.2580 6.1066 6.1128 0.8771 0.8623 0.8844 0.8829 0.8944 0.9055 0.9178 0.8990 0.9164 0.8700 0.8856 0.8914 0.8899 0.8732 0.8710 16.0000 16.0000 16.0000 15.0000 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 -0.1863 -0.1843 -0.4445 0.6494 -0.3526 -0.3449 -0.1086 -0.1300 -0.0996 -0.2580 -0.1066 -0.1128 0.1229 0.1377 0.1156 0.1171 0.1056 0.0945 0.0822 0.1010 0.0836 0.1300 0.1144 0.1086 0.1101 0.1268 0.1290 2.2787 2.1654 2.0250 5.4145 2.0762 2.0761 3.8559 3.9032 3.9686 3.9035 3.8516 3.8387 1.0349 1.0064 1.0159 1.0313 1.0005 1.0101 1.0127 1.0051 0.9992 0.9908 0.9934 1.0008 1.0022 0.9926 0.9882 2.2787 2.1654 2.0250 5.4145 2.0762 2.0761 3.8559 3.9032 3.9686 3.9035 3.8516 3.8387 1.0349 1.0064 1.0159 1.0313 1.0005 1.0101 1.0127 1.0051 0.9992 0.9908 0.9934 1.0008 1.0022 0.9926 0.9882 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 1.1199 0.9297 0.9686 1.0430 1.8615 1.1371 1.1789 0.8724 0.8604 0.9199 0.9879 0.9751 0.9899 0.9826 0.9396 0.9768 0.9988 0.9899 0.9825 0.9909 0.9764 0.9785 0.9728 0.9685 0.9804 0.9753 0 3 0 6 1 7 1 8 2 3 3 4 3 5 4 10 5 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 -0.011306912 -1924.239385462940 11.68029 -11.51572 0.16457 10.62637 -8.00028 2.62609 -6.34636 5.48678 -0.85958 2.76809 7.03592