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:-.4599,1.099,-.1055;3.7212,.08,-1.0178;-1.7344,-1.9142,-1.0353;-1.9132,-.3844,.1119;-1.9548,-.8039,1.6513;-3.2524,.4895,-.0087;1.0262,.0753,-.4442;2.2123,1.0047,-.6247;4.2103,-.5257,.6248;4.8329,.5364,1.5085;-2.1569,.1466,2.7031;-3.7314,.9382,-1.2786;.8452,-.5032,-1.348;1.1829,-.6087,.3888;2.3799,1.6229,.2585;2.0456,1.6812,-1.4647;3.3505,-.9922,1.1086;4.925,-1.3273,.4298;5.1121,.1064,2.4725;5.7316,.952,1.0532;4.1442,1.3584,1.7067;-1.8314,-.3312,3.6241;-3.2103,.4108,2.7897;-1.5664,1.0521,2.5524;-4.7498,1.2876,-1.126;-3.7383,.1275,-2.0084;-3.1245,1.7608,-1.6592; 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 1225.2029185937 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 1.835e-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 0.069 sec Total time needed 0.205 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:-.4599,1.099,-.1055;3.7212,.08,-1.0178;-1.7344,-1.9142,-1.0353;-1.9132,-.3844,.1119;-1.9548,-.8039,1.6513;-3.2524,.4895,-.0087;1.0262,.0753,-.4442;2.2123,1.0047,-.6247;4.2103,-.5257,.6248;4.8329,.5364,1.5085;-2.1569,.1466,2.7031;-3.7314,.9382,-1.2786;.8452,-.5032,-1.348;1.1829,-.6087,.3888;2.3799,1.6229,.2585;2.0456,1.6812,-1.4647;3.3505,-.9922,1.1086;4.925,-1.3273,.4298;5.1121,.1064,2.4725;5.7316,.952,1.0532;4.1442,1.3584,1.7067;-1.8314,-.3312,3.6241;-3.2103,.4108,2.7897;-1.5664,1.0521,2.5524;-4.7498,1.2876,-1.126;-3.7383,.1275,-2.0084;-3.1245,1.7608,-1.6592; 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 "1-OCTANOL" 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:-.4599,1.099,-.1055;3.7212,.08,-1.0178;-1.7344,-1.9142,-1.0353;-1.9132,-.3844,.1119;-1.9548,-.8039,1.6513;-3.2524,.4895,-.0087;1.0262,.0753,-.4442;2.2123,1.0047,-.6247;4.2103,-.5257,.6248;4.8329,.5364,1.5085;-2.1569,.1466,2.7031;-3.7314,.9382,-1.2786;.8452,-.5032,-1.348;1.1829,-.6087,.3888;2.3799,1.6229,.2585;2.0456,1.6812,-1.4647;3.3505,-.9922,1.1086;4.925,-1.3273,.4298;5.1121,.1064,2.4725;5.7316,.952,1.0532;4.1442,1.3584,1.7067;-1.8314,-.3312,3.6241;-3.2103,.4108,2.7897;-1.5664,1.0521,2.5524;-4.7498,1.2876,-1.126;-3.7383,.1275,-2.0084;-3.1245,1.7608,-1.6592; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O C H 2.4900 2.1200 1.6280 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1554 GEPOL Volume 1902.9256 GEPOL Surface-area 1015.4955 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -1924.23703614 1225.20291859 -3149.43995474 -5089.63089496 1940.19094023 -0.01910135 -3843.84608837 1919.60905223 2.00241090 64.999950952853 64.999950952853 129.999901905707 -112.319934522720 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 -2420.7236 -2420.1162 -2419.3818 -2103.1091 -524.5335 -524.5099 -281.0302 -281.0208 -280.6534 -280.4706 -280.2034 -279.2153 -219.2713 -218.6285 -217.9676 -184.3801 -163.5708 -163.4942 -163.3646 -162.9560 -162.8519 -162.7046 -162.2739 -162.1243 -162.1130 -134.1263 -134.1064 -134.0582 -32.7645 -31.6092 -25.8395 -24.8319 -23.9745 -22.8999 -22.2943 -21.9102 -21.2174 -19.9178 -18.4392 -18.2615 -17.0446 -16.2822 -15.9176 -15.9025 -15.3420 -15.1261 -14.8445 -14.6322 -14.3355 -13.7730 -13.4375 -13.0829 -12.7899 -12.6331 -12.2817 -12.2111 -11.9570 -11.4963 -11.2647 -10.8850 -10.5650 -9.8771 -9.3663 -9.0855 -8.5651 1.8070 2.5614 2.9249 3.2353 3.3649 3.6382 3.7481 4.0561 4.2260 4.4787 4.5641 4.8310 4.9698 5.1315 5.2439 5.3961 5.5545 5.5772 5.8226 5.9111 5.9425 6.0964 6.2083 6.5063 6.6705 6.9602 7.4431 7.5706 7.7688 7.9243 7.9828 8.1225 8.3785 8.4162 8.6560 8.6659 8.7640 8.9216 9.2940 9.6287 9.7358 9.9861 10.1994 10.2568 10.4808 10.7713 11.0187 11.1623 11.3578 11.8479 12.0318 12.1699 12.5498 12.5689 12.7935 12.9631 13.1284 13.2551 13.4613 13.5006 13.7508 13.8577 13.9462 14.1527 14.2770 14.3020 14.5304 14.7114 14.7359 14.8392 14.9441 15.0156 15.2775 15.3579 15.5173 15.6125 15.7450 15.9310 16.1428 16.4387 16.7668 16.9006 16.9832 17.1505 17.5846 17.7656 18.0138 18.1356 18.4919 18.6492 18.9789 19.1525 19.5843 20.0275 20.1311 20.3264 20.8301 21.1403 21.6355 21.6741 21.8492 22.1123 22.8430 22.9403 23.1588 23.3895 23.6854 23.7832 24.0261 24.4724 24.6628 24.9303 25.2427 25.7530 25.9835 26.2061 26.5194 26.6892 26.7844 27.0782 27.3278 27.4814 27.6696 27.9894 28.0926 28.2106 28.4476 28.6235 28.8707 29.2413 29.8606 30.0466 30.1236 30.2232 30.4811 30.6046 31.0664 31.0906 31.3397 31.5530 31.8170 32.1001 32.3308 32.4906 32.7340 32.9261 33.1347 33.3845 33.6333 34.2076 34.3011 34.4434 34.6715 35.1279 35.1746 35.6167 35.9751 36.2424 36.4932 37.1274 37.3687 37.5979 37.7648 38.2298 38.4141 39.3204 39.5553 39.7545 39.9137 40.2346 40.3590 40.6461 40.7866 41.0774 41.1723 41.3324 41.6569 41.7297 41.8876 41.9771 42.2581 42.3449 42.4678 42.6041 42.7192 43.0314 43.1855 43.3525 43.5305 44.0301 44.1515 44.2126 44.4608 44.4760 44.5665 44.8449 44.9119 45.1935 45.3838 45.5456 45.6986 45.8134 46.1058 46.2294 46.5988 46.7204 47.1762 47.2464 47.6390 47.8651 48.1760 48.4593 48.6562 48.8250 48.9067 48.9768 49.2013 49.3732 49.5412 50.0076 50.5886 50.9903 52.0394 52.2828 52.4321 52.6887 53.0288 53.1191 53.5688 53.9267 54.1264 54.3751 54.7598 54.8363 55.1385 55.5352 55.5915 56.0995 56.4177 56.6291 56.9945 57.2465 57.6291 58.1567 58.5484 58.9732 59.1366 59.6005 59.9211 60.3598 60.5300 60.7268 62.2023 62.7433 63.0679 63.3266 63.6565 64.2755 64.9042 65.4683 65.9588 66.4066 66.7785 67.2530 67.6285 68.1266 68.4451 68.9140 69.2336 69.9184 70.3251 70.9647 71.3607 71.8467 72.0994 72.1568 72.3188 72.7265 72.7956 73.3190 73.5735 73.7289 73.9609 74.7849 75.1193 75.2596 75.4629 75.5709 76.0136 76.8075 76.9961 77.1050 78.5034 78.6023 78.7885 79.0786 79.2083 79.6213 80.5696 80.6455 80.7675 80.9978 81.6120 81.7159 81.9080 81.9421 82.1484 82.2077 82.3823 82.7642 83.0261 83.3236 83.7281 83.8132 84.2396 84.5997 85.0298 85.4218 85.7908 86.2463 86.4889 86.8806 87.0106 87.3368 87.6845 87.8695 87.9750 88.2082 88.9606 89.3013 89.4927 89.7147 89.8920 90.0732 90.2311 90.4233 91.0681 91.1508 91.7766 92.1581 92.8062 92.9298 93.1064 93.3013 93.6982 93.7830 94.5971 95.5137 96.2521 96.8221 97.2754 97.4714 97.6054 97.8784 98.1640 98.7580 99.2311 99.8103 99.9263 100.0092 100.3971 100.6957 100.7439 101.1923 101.2188 101.5310 101.7568 101.9914 102.3341 102.5252 102.6909 102.9635 103.0297 103.5491 103.9841 104.6954 105.2373 105.6004 105.9950 106.1096 106.1418 106.5938 106.8509 107.0060 107.2604 107.5263 108.1870 108.2904 108.5613 109.0198 109.5810 109.9784 110.5976 110.9846 111.5653 111.7025 111.8067 111.8902 112.5633 112.6909 112.8851 113.2089 113.5135 113.7023 113.9579 114.1527 114.4161 114.5615 115.0681 115.3195 116.4702 116.8467 116.9335 117.1922 117.2594 117.5863 117.6848 118.4427 118.6507 118.8928 119.4386 119.7940 120.4005 120.6388 121.3485 122.6672 123.2666 124.2308 124.6313 124.6962 125.2876 125.6454 125.9968 126.5959 126.8472 126.9160 127.3743 128.7819 129.7295 129.9632 130.1412 130.6691 131.2884 132.5233 132.7346 134.5023 134.8921 134.9137 135.8724 136.5320 136.8665 136.9235 137.1979 137.2595 137.2916 138.4425 138.8160 138.9091 139.1462 139.3205 139.7915 140.6402 141.4663 142.1000 142.1481 143.6689 144.5585 145.1702 145.2812 145.7139 146.0120 146.3922 146.9638 147.1388 147.4772 147.5323 147.6898 147.8657 148.2925 148.6285 149.0302 150.3575 150.5543 151.0295 151.1413 151.8859 152.2892 152.5036 152.8711 153.0373 153.2865 153.3660 154.4560 154.4640 155.2055 155.4917 156.2157 156.9387 157.3925 157.7727 158.4401 159.2215 160.9784 162.3765 163.3827 165.9985 166.4995 166.8235 168.1186 169.8247 173.5108 178.7656 181.9699 182.7380 183.7149 184.5012 186.1975 186.9829 187.5087 188.2618 188.4670 188.5797 188.9391 189.1413 189.3171 189.8393 190.0412 190.7912 191.5772 191.7791 192.2336 194.8643 195.9430 197.7454 198.5401 199.5268 201.6754 210.6860 219.1962 230.4624 246.3191 246.6207 247.4264 247.8545 255.1295 256.1220 258.7452 260.8213 261.9505 430.9861 521.8573 527.9778 538.5905 632.1285 633.3921 636.2596 642.0575 642.3696 645.9333 1199.4215 1200.0086 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 -0.194279 -0.174055 -0.439733 0.649345 -0.335040 -0.341588 -0.095215 -0.138051 -0.099971 -0.251114 -0.110554 -0.106379 0.107532 0.123051 0.115080 0.128857 0.094555 0.105699 0.092482 0.080214 0.084994 0.126735 0.120170 0.108389 0.127491 0.106906 0.114479 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 16.1943 16.1741 16.4397 14.3507 8.3350 8.3416 6.0952 6.1381 6.1000 6.2511 6.1106 6.1064 0.8925 0.8769 0.8849 0.8711 0.9054 0.8943 0.9075 0.9198 0.9150 0.8733 0.8798 0.8916 0.8725 0.8931 0.8855 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 -0.1943 -0.1741 -0.4397 0.6493 -0.3350 -0.3416 -0.0952 -0.1381 -0.1000 -0.2511 -0.1106 -0.1064 0.1075 0.1231 0.1151 0.1289 0.0946 0.1057 0.0925 0.0802 0.0850 0.1267 0.1202 0.1084 0.1275 0.1069 0.1145 2.2808 2.1628 2.0296 5.4253 2.0991 2.0783 3.8976 3.9535 3.9440 3.9195 3.8494 3.8558 1.0313 1.0101 1.0097 1.0091 1.0089 1.0026 1.0052 1.0119 1.0018 0.9891 0.9914 1.0009 0.9906 1.0022 0.9914 2.2808 2.1628 2.0296 5.4253 2.0991 2.0783 3.8976 3.9535 3.9440 3.9195 3.8494 3.8558 1.0313 1.0101 1.0097 1.0091 1.0089 1.0026 1.0052 1.0119 1.0018 0.9891 0.9914 1.0009 0.9906 1.0022 0.9914 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 1.1049 0.9740 0.9995 1.0124 1.8772 1.2026 1.1392 0.8679 0.8754 0.9414 0.9776 0.9789 0.9982 0.9799 0.9417 0.9934 0.9788 0.9840 0.9909 0.9901 0.9767 0.9802 0.9687 0.9770 0.9723 0.9792 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 -0.010062246 -1924.247098387136 12.65261 -12.62164 0.03097 6.96106 -5.27072 1.69034 8.26020 -6.84983 1.41037 2.20167 5.59621