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:.714,1.4937,.0766;-2.3893,.2018,.908;1.2742,-.4565,-.3896;1.7475,-1.0638,1.007;2.6632,-.3678,-1.1642;.2974,-1.2417,-1.1781;-.837,1.7407,-.858;-2.0571,1.7509,.0431;-3.0809,-.8036,-.439;-3.1092,-2.2612,-.0221;.822,-1.322,2.069;3.7916,.3559,-.6662;-.9142,.9975,-1.6486;-.7361,2.7135,-1.34;-2.9281,2.0248,-.5575;-1.9549,2.5192,.8108;-4.0852,-.4481,-.6724;-2.4698,-.681,-1.3328;-3.6935,-2.4116,.8861;-3.5619,-2.8658,-.8082;-2.1028,-2.6403,.1551;.0314,-1.9993,1.7478;.3761,-.3974,2.4325;1.3907,-1.7889,2.8686;4.2031,-.1176,.2244;3.5347,1.3926,-.4422;4.5414,.3475,-1.4528; 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 1186.2461070031 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 1.892e-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 0.061 sec Total time needed 0.197 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:.714,1.4937,.0766;-2.3893,.2018,.908;1.2742,-.4565,-.3896;1.7475,-1.0638,1.007;2.6632,-.3678,-1.1642;.2974,-1.2417,-1.1781;-.837,1.7407,-.858;-2.0571,1.7509,.0431;-3.0809,-.8036,-.439;-3.1092,-2.2612,-.0221;.822,-1.322,2.069;3.7916,.3559,-.6662;-.9142,.9975,-1.6486;-.7361,2.7135,-1.34;-2.9281,2.0248,-.5575;-1.9549,2.5192,.8108;-4.0852,-.4481,-.6724;-2.4698,-.681,-1.3328;-3.6935,-2.4116,.8861;-3.5619,-2.8658,-.8082;-2.1028,-2.6403,.1551;.0314,-1.9993,1.7478;.3761,-.3974,2.4325;1.3907,-1.7889,2.8686;4.2031,-.1176,.2244;3.5347,1.3926,-.4422;4.5414,.3475,-1.4528; 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:.714,1.4937,.0766;-2.3893,.2018,.908;1.2742,-.4565,-.3896;1.7475,-1.0638,1.007;2.6632,-.3678,-1.1642;.2974,-1.2417,-1.1781;-.837,1.7407,-.858;-2.0571,1.7509,.0431;-3.0809,-.8036,-.439;-3.1092,-2.2612,-.0221;.822,-1.322,2.069;3.7916,.3559,-.6662;-.9142,.9975,-1.6486;-.7361,2.7135,-1.34;-2.9281,2.0248,-.5575;-1.9549,2.5192,.8108;-4.0852,-.4481,-.6724;-2.4698,-.681,-1.3328;-3.6935,-2.4116,.8861;-3.5619,-2.8658,-.8082;-2.1028,-2.6403,.1551;.0314,-1.9993,1.7478;.3761,-.3974,2.4325;1.3907,-1.7889,2.8686;4.2031,-.1176,.2244;3.5347,1.3926,-.4422;4.5414,.3475,-1.4528; 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 1579 GEPOL Volume 1623.1124 GEPOL Surface-area 874.1650 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -1601.27920549 1186.24610700 -2787.52531250 -4566.37492028 1778.84960778 -0.02842531 -3198.30314734 1597.02394185 2.00266450 61.000012543731 61.000012543731 122.000025087462 -99.378914560771 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 -2420.6933 -2419.9632 -2102.9868 -524.5096 -524.4617 -522.7710 -281.0006 -280.9410 -280.6531 -280.3321 -280.0705 -279.2136 -219.2467 -218.4844 -184.2377 -163.5551 -163.4649 -163.3355 -162.8073 -162.7092 -162.5622 -133.9911 -133.9731 -133.9185 -32.9277 -31.6011 -29.9003 -25.7302 -24.5928 -23.3118 -22.7653 -22.1318 -21.3868 -19.7542 -18.5682 -18.1384 -17.0876 -16.4710 -16.0133 -15.4823 -15.3351 -15.1712 -14.8332 -14.7693 -14.5454 -14.2561 -13.7050 -13.2242 -12.7897 -12.6056 -12.2254 -12.1193 -12.0202 -11.7715 -11.4856 -11.4119 -11.0996 -10.7272 -10.6499 -9.5196 -8.4271 2.1382 2.7557 3.0753 3.7151 3.7652 3.8462 3.9748 4.2453 4.5173 4.6705 4.8111 4.9274 5.0069 5.3113 5.4812 5.5326 5.6468 5.8384 6.0839 6.1899 6.2525 6.5199 6.8290 7.0754 7.1210 7.2990 7.7486 8.0716 8.1674 8.3108 8.3850 8.6663 8.7324 8.8014 9.0071 9.1709 9.3519 9.4243 9.7597 10.0191 10.1492 10.4060 10.5893 11.0004 11.5142 11.6953 12.0794 12.1429 12.2541 12.7163 12.9200 13.0297 13.1742 13.4098 13.5148 13.5950 13.8922 13.9818 14.2066 14.3013 14.4113 14.5531 14.6759 14.7423 14.8674 15.0124 15.0368 15.1923 15.4242 15.5795 15.7978 15.9949 16.1856 16.3616 16.5240 16.7280 16.8512 17.1827 17.3897 17.5028 17.6669 17.9394 18.0830 18.4904 18.6108 19.2266 19.3124 19.6348 19.8343 20.1294 20.3158 20.7568 21.1544 21.5471 21.8525 22.2372 22.4652 22.7362 23.2427 23.3384 23.4551 23.7778 24.3124 24.4024 24.7251 25.0538 25.2296 25.4521 25.8229 26.1745 26.2314 26.5347 26.9266 27.0493 27.2790 27.6468 27.8092 28.1030 28.2344 28.2751 28.4385 28.6622 28.9771 29.1196 29.2924 29.5777 29.9591 30.2406 30.5096 30.9010 30.9203 31.0586 31.3017 31.6515 31.7179 31.8792 32.2220 32.3864 32.6722 32.9865 33.2311 33.4774 33.5593 33.8321 34.0429 34.2680 34.5122 34.8556 35.1215 35.2651 35.7086 36.2176 36.3221 36.9272 37.0321 37.3787 38.0678 38.4158 38.8647 39.2168 39.6386 39.7623 39.9613 40.2497 40.4816 40.6568 40.7208 40.9126 41.2008 41.4606 41.5909 41.8329 41.8946 42.0389 42.1966 42.2711 42.4095 42.6681 42.7589 43.0454 43.2274 43.3442 43.8524 44.0522 44.2229 44.5028 44.7763 44.8450 44.8931 45.2176 45.4085 45.8277 45.9172 46.2137 46.5827 46.7881 47.3319 47.5864 47.7265 47.9809 48.2358 48.6239 48.6951 49.1674 49.3910 49.5448 49.6839 50.2427 50.8161 50.9911 51.3174 51.9400 52.3161 52.8565 53.0212 53.5352 53.9003 54.2251 54.3200 54.4142 54.8912 55.5154 55.6066 56.0568 56.3353 57.0294 57.4301 57.6031 57.9696 58.3077 59.1032 59.2691 59.5214 59.8463 60.3811 60.6566 60.8945 61.3455 61.7616 62.2564 62.7635 63.3239 64.0880 64.2500 64.5471 65.2397 65.6576 66.0255 66.5687 66.9115 67.2075 67.3394 68.0835 68.4893 69.4726 70.2109 70.3240 70.8984 71.1007 71.7580 72.1237 72.4029 72.4948 72.6434 73.0393 73.2429 73.6847 74.0009 74.1193 74.7075 75.3602 75.6873 75.8945 76.2620 76.7434 76.8280 77.0159 78.0194 78.3607 78.9145 78.9960 79.0389 79.5732 80.1225 80.2542 80.6723 80.9491 81.2639 81.4377 81.8462 81.9129 82.1610 82.5843 82.8461 83.1208 83.2733 83.7975 83.9789 84.2023 84.2827 84.5520 84.6936 85.0401 85.0649 85.5180 85.6718 86.0015 86.1901 86.5255 87.1704 87.1797 87.6120 87.9145 88.1431 88.2356 88.4634 88.9029 89.5325 89.6292 89.8401 90.0427 90.2657 90.7672 90.9776 91.1410 91.4865 91.9269 93.0153 93.2219 93.3485 93.6684 93.8830 94.1576 94.3985 94.6718 94.7965 95.7629 96.9697 97.2756 97.5517 97.6186 97.8341 98.0886 98.2526 99.2926 99.5298 99.9782 100.3658 100.6221 100.7450 100.9923 101.0401 101.3783 101.5071 101.8774 102.1095 102.1936 102.3884 102.8539 103.0063 103.9836 104.0923 104.2901 104.4998 104.7174 105.3339 106.0592 106.2729 106.3762 106.6967 106.7926 107.1632 107.1712 107.4347 108.0651 108.2298 108.8159 109.4132 110.1698 110.6652 111.1982 111.3072 111.5453 111.8813 112.0332 112.1637 112.3854 112.5962 112.8199 113.2750 113.5228 113.7740 114.1988 114.3150 114.3792 114.6585 114.9288 115.5805 115.6937 116.6656 116.9374 117.2592 117.3071 117.4206 117.7543 118.2904 118.5908 118.7688 118.8820 119.3329 120.0152 120.1618 121.2445 121.3704 121.7366 122.5244 123.9520 124.4812 124.6240 125.1404 125.9643 126.1597 126.5840 127.0615 127.5233 127.7817 128.3219 129.7750 130.3033 130.7321 131.4022 131.7575 132.5811 133.0627 134.6908 134.9216 135.5607 135.9200 136.6506 136.7444 136.9314 137.1958 137.2366 137.4296 137.5837 138.1960 138.5022 139.0091 139.1096 139.7283 140.0144 141.2333 141.8137 141.9626 143.1182 143.3733 143.5870 144.0379 144.6689 144.8052 145.0356 145.4041 145.8873 145.9464 146.2844 146.8540 147.2070 147.8540 147.9655 148.0335 148.2447 148.6270 148.7826 149.4385 149.5635 149.9521 150.2316 150.7473 151.0655 151.3188 151.7696 152.0377 152.3646 152.5466 153.1775 153.3110 153.5302 154.0743 154.5642 155.0484 155.6524 156.0258 156.1921 156.7122 157.4161 157.5991 158.4034 160.4503 162.1975 162.9150 165.0743 166.7258 167.7669 168.5612 170.7659 173.5455 176.1297 176.8749 177.5344 180.9948 182.3311 183.4082 183.7802 185.1052 186.8024 187.6068 188.4782 188.9801 189.4840 189.8699 190.0932 190.2326 190.7170 191.1417 191.5113 192.7903 193.1425 195.0450 196.5889 198.6188 200.0186 200.3080 202.8239 214.3977 231.1062 237.7116 247.7754 250.2994 255.0363 256.6382 260.5329 262.7363 456.4104 529.0816 540.7951 631.9527 634.1948 636.7227 642.1438 642.5900 645.9828 1194.0400 1199.1661 1201.2669 -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 -0.207766 -0.167232 0.854298 -0.344478 -0.358727 -0.636475 -0.079580 -0.121728 -0.122559 -0.258498 -0.106631 -0.107591 0.112138 0.132918 0.113781 0.115384 0.105494 0.094744 0.091737 0.097884 0.078462 0.114332 0.107263 0.134139 0.123172 0.108281 0.127237 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 16.2078 16.1672 14.1457 8.3445 8.3587 8.6365 6.0796 6.1217 6.1226 6.2585 6.1066 6.1076 0.8879 0.8671 0.8862 0.8846 0.8945 0.9053 0.9083 0.9021 0.9215 0.8857 0.8927 0.8659 0.8768 0.8917 0.8728 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 -0.2078 -0.1672 0.8543 -0.3445 -0.3587 -0.6365 -0.0796 -0.1217 -0.1226 -0.2585 -0.1066 -0.1076 0.1121 0.1329 0.1138 0.1154 0.1055 0.0947 0.0917 0.0979 0.0785 0.1143 0.1073 0.1341 0.1232 0.1083 0.1272 2.2535 2.1852 5.4871 2.0781 2.1054 1.9591 3.8431 3.9812 3.9745 3.9334 3.8565 3.8463 1.0283 1.0092 1.0102 1.0084 1.0055 1.0054 1.0019 1.0035 1.0136 0.9858 0.9982 0.9926 0.9917 0.9956 0.9892 2.2535 2.1852 5.4871 2.0781 2.1054 1.9591 3.8431 3.9812 3.9745 3.9334 3.8565 3.8463 1.0283 1.0092 1.0102 1.0084 1.0055 1.0054 1.0019 1.0035 1.0136 0.9858 0.9982 0.9926 0.9917 0.9956 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 1.1164 0.9239 1.0284 1.0301 1.1734 1.2208 1.8590 0.8658 0.8656 0.9425 0.9800 0.9764 0.9839 0.9828 0.9552 0.9826 0.9889 0.9901 0.9878 0.9891 0.9776 0.9773 0.9776 0.9799 0.9705 0.9766 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 -0.011820072 -1601.291025566051 -8.81175 8.87563 0.06389 -2.11895 3.65598 1.53703 1.08606 -0.52855 0.55751 1.63626 4.15905