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:-.7184,1.7553,-.1587;3.5288,.6207,-.7284;-.4703,-1.6161,.4313;-1.6119,-.1053,.0717;-2.7295,.2172,1.178;-2.516,-.2118,-1.2451;.8701,1.2956,-.9543;1.9725,1.107,.0671;3.2406,-1.1601,-.9641;3.3941,-1.9713,.3066;-2.3829,.2594,2.5658;-3.1799,-1.442,-1.5686;1.0989,2.1181,-1.6308;.7145,.4057,-1.5627;1.6948,.3627,.8135;2.1672,2.0422,.5932;2.2539,-1.305,-1.4066;3.9693,-1.4761,-1.712;4.4122,-1.9143,.691;2.7161,-1.6305,1.0891;3.1652,-3.0209,.1124;-1.616,1.0102,2.7621;-2.0324,-.7128,2.9117;-3.2871,.5291,3.1052;-2.4624,-2.2523,-1.6962;-3.7003,-1.2732,-2.5076;-3.9044,-1.7162,-.8018; 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 1267.9502965449 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 1.466e-04 Time for diagonalization 0.130 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.066 sec Total time needed 0.199 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:-.7184,1.7553,-.1587;3.5288,.6207,-.7284;-.4703,-1.6161,.4313;-1.6119,-.1053,.0717;-2.7295,.2172,1.178;-2.516,-.2118,-1.2451;.8701,1.2956,-.9543;1.9725,1.107,.0671;3.2406,-1.1601,-.9641;3.3941,-1.9713,.3066;-2.3829,.2594,2.5658;-3.1799,-1.442,-1.5686;1.0989,2.1181,-1.6308;.7145,.4057,-1.5627;1.6948,.3627,.8135;2.1672,2.0422,.5932;2.2539,-1.305,-1.4066;3.9693,-1.4761,-1.712;4.4122,-1.9143,.691;2.7161,-1.6305,1.0891;3.1652,-3.0209,.1124;-1.616,1.0102,2.7621;-2.0324,-.7128,2.9117;-3.2871,.5291,3.1052;-2.4624,-2.2523,-1.6962;-3.7003,-1.2733,-2.5076;-3.9044,-1.7162,-.8018; 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:-.7184,1.7553,-.1587;3.5288,.6207,-.7284;-.4703,-1.6161,.4313;-1.6119,-.1053,.0717;-2.7295,.2172,1.178;-2.516,-.2118,-1.2451;.8701,1.2956,-.9543;1.9725,1.107,.0671;3.2406,-1.1601,-.9641;3.3941,-1.9713,.3066;-2.3829,.2594,2.5658;-3.1799,-1.442,-1.5686;1.0989,2.1181,-1.6308;.7145,.4057,-1.5627;1.6948,.3627,.8135;2.1672,2.0422,.5932;2.2539,-1.305,-1.4066;3.9693,-1.4761,-1.712;4.4122,-1.9143,.691;2.7161,-1.6305,1.0891;3.1652,-3.0209,.1124;-1.616,1.0102,2.7621;-2.0324,-.7128,2.9117;-3.2871,.5291,3.1052;-2.4624,-2.2523,-1.6962;-3.7003,-1.2732,-2.5076;-3.9044,-1.7162,-.8018; 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 1538 GEPOL Volume 1895.4233 GEPOL Surface-area 969.1415 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -1924.22803408 1267.95029654 -3192.17833062 -5175.40253538 1983.22420476 -0.01722143 -3843.85700618 1919.62897210 2.00239581 65.000016464351 65.000016464351 130.000032928702 -112.323509831281 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 -2420.7799 -2420.0471 -2419.4095 -2103.1039 -524.5083 -524.4896 -280.9750 -280.9485 -280.6641 -280.2982 -280.1233 -279.1337 -219.3263 -218.5608 -217.9961 -184.3819 -163.6324 -163.5467 -163.4157 -162.8873 -162.7831 -162.6395 -162.3032 -162.1502 -162.1434 -134.1205 -134.1058 -134.0674 -32.7093 -31.5973 -25.8146 -24.8059 -23.8519 -22.7627 -22.3214 -22.0140 -21.1378 -19.8684 -18.3919 -18.2021 -16.9695 -16.3786 -15.8405 -15.7285 -15.2891 -15.0234 -14.9098 -14.6709 -14.0380 -13.8615 -13.5465 -12.9868 -12.8395 -12.5564 -12.2121 -12.0380 -11.8045 -11.4357 -11.3473 -10.9160 -10.6645 -9.8639 -9.3659 -9.1192 -8.4941 1.7280 2.7913 2.9222 3.0670 3.2730 3.7654 3.9305 4.0370 4.2389 4.3842 4.5367 4.7210 4.8962 5.2110 5.2844 5.4681 5.5583 5.6728 5.7062 5.8742 5.9876 6.0965 6.3045 6.4147 7.0957 7.3653 7.4390 7.5772 7.6907 8.0175 8.1002 8.2165 8.3439 8.4855 8.6811 8.9124 9.0363 9.1322 9.3202 9.6111 9.9244 10.0894 10.2402 10.3525 10.4870 10.7162 11.1175 11.2870 11.7030 11.9991 12.1166 12.2620 12.6052 12.8429 13.0834 13.1688 13.3171 13.3708 13.5627 13.6128 13.8104 13.9330 14.0822 14.2634 14.3441 14.4843 14.6286 14.7559 14.9498 14.9766 15.0706 15.1888 15.2910 15.3974 15.6315 15.8069 15.8352 15.9855 16.2705 16.6334 16.8659 16.9040 17.3615 17.4891 17.7032 17.9131 18.2319 18.3225 18.6091 18.7218 19.0390 19.2474 19.4281 19.9718 20.1897 20.4591 20.9887 21.3561 21.4294 21.7837 21.9590 22.1827 22.6972 22.8709 23.6152 23.6367 24.1873 24.3716 24.6104 24.7952 24.9988 25.1334 25.4323 25.6057 26.0761 26.3183 26.5384 26.8661 26.9280 27.2129 27.7668 28.0593 28.0705 28.2013 28.2911 28.3869 28.6128 28.7675 29.2751 29.3842 29.8085 29.9262 30.1536 30.3420 30.6870 30.8103 30.9091 31.2733 31.3929 31.5007 31.6120 32.1922 32.4648 32.6881 32.7609 33.0146 33.1612 33.4004 33.6343 33.8698 34.1003 34.5695 34.6743 34.7937 35.0608 35.5811 35.9392 36.2239 36.7952 37.0658 37.3746 37.7656 38.3912 38.7275 38.9293 39.4217 39.6719 39.8132 40.1551 40.5850 40.6758 40.9049 41.0419 41.1655 41.3812 41.5307 41.7024 41.9762 42.1005 42.1334 42.4124 42.5524 42.6160 42.9323 43.1876 43.3483 43.6165 43.7522 43.8960 44.0281 44.1826 44.5384 44.6370 44.7330 44.8383 44.8406 45.1104 45.2324 45.4180 45.6838 45.9462 46.2193 46.4304 46.7361 46.9279 47.3666 47.4995 47.6783 47.8986 48.1657 48.2994 48.5433 48.7892 48.9754 49.0609 49.2925 49.7073 49.8742 50.2624 50.6603 50.9177 51.2283 51.5592 52.1446 52.5665 52.6440 52.8492 53.4062 53.6916 53.8822 54.2582 54.6293 55.0124 55.0751 55.3330 55.6272 56.0551 56.4339 56.7223 57.3535 57.6877 57.9280 58.1715 58.4225 58.8569 59.4219 59.6073 59.7426 60.2939 60.9112 61.0757 61.3100 62.0061 62.1521 62.5361 62.9826 64.1259 64.3203 64.7572 65.0766 66.3840 66.6566 67.1603 67.3694 67.9846 68.1862 68.9165 69.4019 69.7391 70.2841 70.5747 70.9975 71.3918 71.5580 72.0966 72.3377 72.4769 72.6601 72.7601 73.2727 73.4843 73.8817 74.5717 74.9228 75.0776 75.4032 75.7830 76.0372 76.2251 76.6283 77.5496 77.8812 78.0060 78.5915 78.8376 79.0356 79.3911 79.5197 80.6298 80.7930 80.8375 81.0994 81.5674 81.7809 82.1470 82.2184 82.3326 82.4277 82.6414 83.0988 83.4417 83.6974 83.7850 84.2149 84.8290 84.9591 85.3738 85.5040 86.0743 86.3235 86.7821 86.9059 87.3736 87.5922 88.0287 88.3509 88.5912 88.8314 89.3041 89.4225 89.5898 89.6819 89.9731 90.1882 90.2759 90.6023 90.9232 91.3897 91.7550 92.5684 92.8199 92.8413 93.1664 93.2487 93.5584 94.0622 94.6987 96.2586 96.5102 96.9578 97.2708 97.4687 97.6426 97.9426 98.4753 99.0435 99.3928 99.5954 99.9195 100.3382 100.5823 100.6791 100.8426 101.1715 101.3232 101.4413 101.6330 102.2027 102.3171 102.7331 103.0600 103.3951 103.5065 103.9501 104.3522 104.7670 104.8797 105.8566 105.9637 106.0715 106.3422 106.8655 107.0616 107.4047 107.5354 107.7403 108.2583 108.6491 108.9672 109.3688 109.7370 110.3067 110.7052 111.1420 111.4204 111.7160 111.9433 112.1521 112.6749 112.7631 112.8197 113.5227 113.8282 114.1091 114.2128 114.2786 114.3520 114.7490 115.3391 115.6887 116.0844 116.4851 116.7002 117.2615 117.2898 117.7160 118.5200 118.5533 118.6287 118.9968 119.7422 120.1282 120.6308 120.8708 122.1410 122.4983 122.8788 124.3861 124.6249 124.9423 125.4742 125.9610 126.2708 126.3744 126.8026 126.9590 127.7105 128.7914 129.7292 130.0033 130.1508 130.4560 131.6455 132.6156 132.8848 134.7986 135.0631 135.1982 136.1674 136.5863 136.7592 136.8791 137.3725 137.4507 137.4869 138.3397 138.7217 139.2266 139.3982 139.5768 139.8511 140.5718 141.9512 142.3249 142.5536 143.4774 144.6915 144.8734 145.3882 145.8295 146.1568 146.7450 146.9657 147.0887 147.1935 147.5826 147.9434 148.0844 148.5118 148.8534 149.2622 150.5397 150.6283 151.1198 151.2243 151.9443 152.3726 152.8269 153.0659 153.2015 153.4090 153.5180 154.4316 154.6794 154.8675 155.5134 156.3648 157.1804 157.5247 157.9155 158.6590 159.3264 161.0532 162.4106 163.1035 166.1573 166.4366 167.0673 168.6464 169.6650 172.8121 178.4221 182.2706 182.8017 183.9514 183.9907 187.1213 187.5260 187.7728 188.0578 188.4612 188.5433 188.9569 189.5065 189.6161 189.8080 190.2485 190.4958 191.4696 191.5744 192.0467 194.6589 196.7756 197.2074 198.6688 199.5214 200.7932 210.4884 218.6579 230.0798 246.7971 247.3815 247.7667 249.1761 255.8027 256.5145 258.4111 261.3385 262.1579 431.2667 520.0906 527.3072 538.2882 632.0178 633.1803 636.3783 641.9688 642.1483 646.1151 1199.8620 1201.1057 -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 -0.171306 -0.186503 -0.462386 0.677720 -0.356299 -0.353195 -0.087233 -0.130825 -0.095766 -0.260506 -0.105341 -0.120826 0.130765 0.112400 0.097581 0.127705 0.087527 0.111781 0.088688 0.078053 0.095683 0.109918 0.113100 0.130747 0.111824 0.130533 0.126161 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 16.1713 16.1865 16.4624 14.3223 8.3563 8.3532 6.0872 6.1308 6.0958 6.2605 6.1053 6.1208 0.8692 0.8876 0.9024 0.8723 0.9125 0.8882 0.9113 0.9219 0.9043 0.8901 0.8869 0.8693 0.8882 0.8695 0.8738 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 -0.1713 -0.1865 -0.4624 0.6777 -0.3563 -0.3532 -0.0872 -0.1308 -0.0958 -0.2605 -0.1053 -0.1208 0.1308 0.1124 0.0976 0.1277 0.0875 0.1118 0.0887 0.0781 0.0957 0.1099 0.1131 0.1307 0.1118 0.1305 0.1262 2.2873 2.1587 1.9897 5.3776 2.0731 2.0849 3.8319 3.9448 3.9132 3.9113 3.8456 3.8488 1.0183 1.0300 1.0317 1.0121 1.0213 1.0053 1.0143 1.0040 1.0034 0.9942 1.0013 0.9916 1.0006 0.9897 0.9880 2.2873 2.1587 1.9897 5.3776 2.0731 2.0849 3.8319 3.9448 3.9132 3.9113 3.8456 3.8488 1.0183 1.0300 1.0317 1.0121 1.0213 1.0053 1.0143 1.0040 1.0034 0.9942 1.0013 0.9916 1.0006 0.9897 0.9880 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 1.1595 0.9052 1.0008 1.0079 1.7744 1.1503 1.1870 0.8680 0.8686 0.9203 0.9767 0.9941 0.9972 0.9813 0.9339 0.9912 0.9805 0.9915 0.9918 0.9849 0.9718 0.9802 0.9763 0.9765 0.9754 0.9769 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 -0.011774733 -1924.239808813346 6.51393 -7.37733 -0.86340 -7.64637 7.35567 -0.29070 1.68857 -1.50954 0.17903 0.92845 2.35994