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:-.3419,1.4573,-.1783;3.3043,-1.0179,-.7957;-1.2846,-1.8096,.2635;-1.7338,.0542,.4552;-2.0511,.5535,1.942;-3.0515,.5501,-.3145;1.2457,.5966,.1515;1.7571,-.1161,-1.0827;4.5427,.3178,-.7771;4.8724,.8585,.6005;-2.928,-.2072,2.7828;-3.3076,.136,-1.6579;1.1208,-.0886,.9881;1.9233,1.3865,.4705;1.8938,.5802,-1.9116;1.0351,-.8676,-1.4036;5.439,-.1048,-1.2341;4.1988,1.1091,-1.4456;5.2421,.0713,1.2575;5.6504,1.6215,.5269;4.0079,1.3149,1.0814;-3.9277,-.2822,2.3548;-2.9864,.3239,3.7289;-2.5345,-1.2083,2.9579;-3.4802,-.939,-1.7114;-2.4849,.4005,-2.3235;-4.2033,.6599,-1.9799; 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 1238.3921428668 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 1.490e-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 0.066 sec Total time needed 0.202 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:-.3419,1.4573,-.1783;3.3042,-1.0179,-.7957;-1.2846,-1.8096,.2635;-1.7338,.0542,.4552;-2.0511,.5535,1.942;-3.0515,.5501,-.3145;1.2457,.5966,.1515;1.7571,-.1161,-1.0827;4.5427,.3178,-.7771;4.8724,.8585,.6005;-2.928,-.2072,2.7828;-3.3076,.136,-1.6579;1.1208,-.0886,.9881;1.9233,1.3865,.4705;1.8938,.5802,-1.9116;1.0351,-.8676,-1.4036;5.439,-.1048,-1.2341;4.1988,1.1091,-1.4456;5.2421,.0713,1.2575;5.6504,1.6215,.5269;4.0079,1.3149,1.0814;-3.9277,-.2822,2.3548;-2.9864,.3239,3.7289;-2.5345,-1.2083,2.9579;-3.4802,-.939,-1.7114;-2.4849,.4005,-2.3235;-4.2033,.6599,-1.9799; 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:-.3419,1.4573,-.1783;3.3043,-1.0179,-.7957;-1.2846,-1.8096,.2635;-1.7338,.0542,.4552;-2.0511,.5535,1.942;-3.0515,.5501,-.3145;1.2457,.5966,.1515;1.7571,-.1161,-1.0827;4.5427,.3178,-.7771;4.8724,.8585,.6005;-2.928,-.2072,2.7828;-3.3076,.136,-1.6579;1.1208,-.0886,.9881;1.9233,1.3865,.4705;1.8938,.5802,-1.9116;1.0351,-.8676,-1.4036;5.439,-.1048,-1.2341;4.1988,1.1091,-1.4456;5.2421,.0713,1.2575;5.6504,1.6215,.5269;4.0079,1.3149,1.0814;-3.9277,-.2822,2.3548;-2.9864,.3239,3.7289;-2.5345,-1.2083,2.9579;-3.4802,-.939,-1.7114;-2.4849,.4005,-2.3235;-4.2033,.6599,-1.9799; 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 1921.2953 GEPOL Surface-area 1010.7548 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 3.7s) Overall time for CPCM initialization 3.7s -1924.23598632 1238.39214287 -3162.62812919 -5116.35458561 1953.72645642 -0.01724013 -3843.86774791 1919.63176159 2.00239849 64.999959631515 64.999959631515 129.999919263030 -112.321375070171 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 -2420.7733 -2420.0600 -2419.4033 -2103.0886 -524.4939 -524.4660 -280.9980 -280.9724 -280.6794 -280.3487 -280.1845 -279.1946 -219.3204 -218.5729 -217.9890 -184.3673 -163.6265 -163.5406 -163.4098 -162.8967 -162.7965 -162.6523 -162.2954 -162.1423 -162.1376 -134.1063 -134.0903 -134.0533 -32.7116 -31.5913 -25.8090 -24.8140 -23.8665 -22.8323 -22.3146 -22.0469 -21.2152 -19.7549 -18.5506 -18.2209 -16.9782 -16.3543 -15.8284 -15.7892 -15.2974 -15.0699 -14.9082 -14.4916 -14.1866 -13.8147 -13.5662 -13.2903 -12.8079 -12.5715 -12.2497 -12.0477 -11.8321 -11.4206 -11.2615 -10.9126 -10.6244 -9.9105 -9.3618 -9.1062 -8.5056 1.7588 2.7155 2.8545 3.3075 3.4233 3.6444 3.8214 4.0391 4.1721 4.3341 4.4158 4.5069 4.9342 5.0158 5.1908 5.3774 5.3966 5.5802 5.7244 5.9374 5.9877 6.1263 6.3204 6.7108 6.8769 7.2748 7.3105 7.6605 7.7558 7.9609 8.0519 8.2071 8.3292 8.4014 8.6312 8.7334 8.9278 9.1302 9.3675 9.6050 9.7471 9.8115 10.0271 10.3775 10.5921 10.7385 10.8615 11.3322 11.4914 11.8608 12.0506 12.3955 12.4660 12.6258 12.8595 13.1206 13.1845 13.4298 13.5253 13.5920 13.7307 13.7835 14.0571 14.2108 14.3154 14.4251 14.5246 14.5852 14.8358 14.9490 15.0096 15.1202 15.2804 15.5254 15.5681 15.6946 15.8029 15.9698 16.1802 16.5164 16.5849 16.6873 16.7981 17.3156 17.5985 17.7091 17.8386 18.1659 18.4690 18.5635 19.0115 19.2002 19.3744 19.8043 20.1442 20.5043 20.9408 21.0878 21.3675 21.7004 21.9656 22.4609 22.5157 22.6131 22.8927 23.6607 24.0370 24.3779 24.5672 24.8778 25.0719 25.1847 25.2280 25.5834 25.7564 26.1043 26.5997 26.8125 26.9033 27.1541 27.3125 27.6639 27.9614 28.0273 28.1181 28.3295 28.6382 28.6672 28.9698 29.4492 29.7614 29.9358 30.0993 30.3711 30.4067 30.7466 30.8696 31.1829 31.2322 31.6363 31.6577 31.9862 32.3559 32.3851 32.7373 32.8258 33.2026 33.2450 33.7871 33.8930 34.3540 34.5254 34.7553 35.1486 35.4086 35.5370 35.7657 35.9567 36.6308 37.0880 37.4546 37.8116 38.6219 38.7762 38.9910 39.1368 39.6367 39.9102 40.0760 40.2277 40.4227 40.8297 41.0258 41.1704 41.2383 41.3284 41.5471 41.7418 41.8300 42.0386 42.3294 42.4242 42.5687 42.7349 43.0923 43.1759 43.2892 43.4658 43.6724 43.8093 44.2023 44.2906 44.3417 44.3976 44.5807 44.8071 45.1252 45.2201 45.3768 45.6724 45.7310 46.0083 46.3218 46.5825 46.7301 46.9253 47.0667 47.3912 47.6341 48.0771 48.4552 48.6394 48.8075 48.9262 49.0211 49.3456 49.3804 49.7066 49.9918 50.4324 50.7035 51.2397 51.4780 51.9023 52.1717 52.6607 52.9078 53.2964 53.5375 53.8376 54.1077 54.6123 54.9174 55.3181 55.4042 55.5842 55.9865 56.0721 56.2551 56.5076 57.2555 57.8371 57.9773 58.1959 58.4318 58.8905 59.2959 59.4123 59.9239 60.3312 60.7326 61.2989 61.8752 62.0146 62.5456 62.8508 64.0501 64.2940 64.8688 65.2994 66.4395 66.6965 66.8421 67.2590 67.4928 68.4140 68.6833 69.4400 69.8381 70.1251 70.4710 70.9031 71.0944 71.4387 71.9435 72.0607 72.4683 72.7458 72.8960 72.9884 73.2354 73.9359 74.2558 74.7005 75.0802 75.3609 75.4996 75.7614 75.9505 76.5009 77.0925 77.4684 77.9111 78.0750 78.8760 78.9649 79.3213 79.3722 80.4621 80.6778 80.9600 81.0325 81.3532 81.6187 81.9321 82.1066 82.2527 82.6946 82.7875 83.0515 83.5521 83.7662 84.0149 84.1493 84.7549 84.9688 85.1852 85.3421 85.8952 86.1257 86.5640 86.8234 86.9600 87.5890 87.7321 88.0101 88.4628 88.5981 88.8186 89.0042 89.2975 89.6618 89.7710 89.8859 90.0485 90.2470 90.9661 91.3140 92.0124 92.2567 92.6811 92.9173 93.0327 93.1480 93.3474 94.0956 94.4036 95.9440 96.4322 96.8093 97.2320 97.5049 97.5862 97.8615 98.1139 99.0832 99.3435 99.5621 100.0198 100.2274 100.4962 100.6644 100.8411 100.9669 101.2203 101.6504 101.7446 101.8840 102.1594 102.5138 102.9965 103.4000 103.7504 103.8807 104.1145 104.4997 105.3234 105.8921 105.9539 106.0571 106.2816 106.7390 106.8955 107.2666 107.4214 107.6473 108.0252 108.4439 108.8446 109.4236 109.8830 110.3287 110.4496 110.9834 111.3977 111.5891 111.8635 112.1127 112.5804 112.6533 112.8715 113.1065 113.5705 113.8707 114.1319 114.1821 114.3582 115.0419 115.4028 115.7973 116.2425 116.5129 116.6924 117.0200 117.2932 117.4459 118.5464 118.6106 118.7128 119.2278 119.5791 119.9230 120.3334 121.1620 121.7312 122.4288 122.8177 123.6423 124.3591 124.8545 125.4554 125.9492 126.1098 126.2483 126.4027 126.8527 127.6044 128.3363 129.4089 129.5667 130.0417 130.3361 131.7445 132.6207 132.9104 134.5227 134.6938 135.2760 136.3519 136.6007 136.7418 136.7586 137.3135 137.3962 137.9409 138.3319 138.6063 139.1647 139.4189 139.4545 139.7800 140.5825 141.7263 142.2241 142.4715 143.6686 144.7524 144.8182 145.4080 145.6175 146.1188 146.7233 147.0026 147.1281 147.2463 147.6373 147.8790 147.9485 148.1435 148.6792 149.0900 150.1826 150.6076 151.0676 151.2083 151.8952 152.2483 152.4514 152.9714 153.0732 153.1571 153.7782 154.4878 154.7468 154.9228 155.5966 156.3317 156.7484 157.4627 158.0662 158.9332 159.3645 161.0810 162.6543 163.2427 166.1963 166.3618 167.0994 168.7305 169.5792 172.8354 178.4117 182.2666 182.7304 184.0416 184.0811 186.8951 187.2810 187.5138 187.7834 188.4563 188.5707 188.8639 189.2760 189.4505 189.7650 190.0276 190.5236 191.5088 191.5410 191.9723 194.7655 196.7982 197.2044 198.4670 199.4576 200.9155 210.4881 218.5722 230.0791 246.4453 247.0778 247.3630 248.0351 255.8133 256.5886 258.1956 261.4936 262.3087 431.0974 519.3556 527.5706 537.8550 631.8459 633.8145 635.4191 642.0125 642.2774 645.9546 1199.7293 1200.9415 -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 -0.168922 -0.173056 -0.455338 0.656810 -0.339954 -0.349073 -0.090263 -0.142785 -0.101837 -0.249570 -0.122435 -0.107091 0.108209 0.140729 0.112255 0.111051 0.106352 0.094553 0.083737 0.092759 0.078035 0.124191 0.129169 0.110131 0.114495 0.109132 0.128716 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 16.1689 16.1731 16.4553 14.3432 8.3400 8.3491 6.0903 6.1428 6.1018 6.2496 6.1224 6.1071 0.8918 0.8593 0.8877 0.8889 0.8936 0.9054 0.9163 0.9072 0.9220 0.8758 0.8708 0.8899 0.8855 0.8909 0.8713 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 -0.1689 -0.1731 -0.4553 0.6568 -0.3400 -0.3491 -0.0903 -0.1428 -0.1018 -0.2496 -0.1224 -0.1071 0.1082 0.1407 0.1123 0.1111 0.1064 0.0946 0.0837 0.0928 0.0780 0.1242 0.1292 0.1101 0.1145 0.1091 0.1287 2.2875 2.1670 1.9947 5.3987 2.0917 2.0780 3.8021 3.9815 3.9326 3.9291 3.8562 3.8502 1.0441 1.0111 1.0140 1.0313 1.0014 1.0095 1.0085 1.0056 1.0071 0.9880 0.9894 1.0005 1.0007 0.9946 0.9922 2.2875 2.1670 1.9947 5.3987 2.0917 2.0780 3.8021 3.9815 3.9326 3.9291 3.8562 3.8502 1.0441 1.0111 1.0140 1.0313 1.0014 1.0095 1.0085 1.0056 1.0071 0.9880 0.9894 1.0005 1.0007 0.9946 0.9922 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 1.1614 0.9014 1.0314 0.9911 1.7872 1.1915 1.1512 0.8751 0.8701 0.9208 0.9808 0.9819 1.0026 0.9757 0.9487 0.9830 0.9832 0.9938 0.9847 0.9856 0.9771 0.9756 0.9768 0.9809 0.9717 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 -0.010713332 -1924.246699651392 11.44963 -11.61174 -0.16211 3.82100 -2.57628 1.24472 -0.09819 -0.05524 -0.15343 1.26458 3.21430