Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 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 O O O O N C C C C C C C C C H H H H H H H H H H H 1 1 2 2 2 2 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 250.23059999999987 AuxInfo=1/0/N:16,14,10,11,12,13,8,9,15,7,6,4,5,3,2,1/E:(3,4)(5,6)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:27nSSOO1O1O1NC3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;s1;s1;s1;;;s3;s2;s8;s8;s9s10;s9s11;s1;s2s6s7;s7;s10;s11;s12;s13;s14;s14;s14;s7;s16;s16;s16;/rC:3.5652,-.196,-.6078;-3.0462,.9034,.9559;2.7686,-.1266,.8208;2.6399,-.6728,-1.6138;4.2387,1.0697,-.7972;-2.9753,-.9517,-.9583;-5.0137,-.1397,-.4174;1.405,.1175,.7925;-1.3165,.5642,.8481;.5614,-.8861,1.2386;.9123,1.3403,.3689;-.8025,-.6526,1.2852;-.4574,1.5556,.3892;4.7473,-1.4379,-.1974;-3.6865,-.2186,-.3086;-5.749,-.9693,-1.3474;.9671,-1.8346,1.5655;1.576,2.1277,.035;-1.4617,-1.4235,1.6614;-.8508,2.5035,.0467;4.2411,-2.3804,-.0011;5.4098,-1.5445,-1.0564;5.3262,-1.1235,.6687;-5.5354,.4987,.163;-6.804,-.7268,-1.257;-5.6223,-2.0297,-1.128;-5.4441,-.7873,-2.3778; 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 909 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 136 Dim 672 ENuc 1348.2629903338 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 7.711e-06 Time for diagonalization 0.157 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.081 sec Total time needed 0.240 sec 16 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 250.23059999999987 AuxInfo=1/0/N:16,14,10,11,12,13,8,9,15,7,6,4,5,3,2,1/E:(3,4)(5,6)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:27nSSOO1O1O1NC3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;s1;s1;s1;;;s3;s2;s8;s8;s9s10;s9s11;s1;s2s6s7;s7;s10;s11;s12;s13;s14;s14;s14;s7;s16;s16;s16;/rC:3.5652,-.196,-.6078;-3.0462,.9034,.9559;2.7686,-.1266,.8208;2.6399,-.6728,-1.6138;4.2387,1.0697,-.7972;-2.9753,-.9517,-.9583;-5.0137,-.1397,-.4174;1.405,.1175,.7925;-1.3165,.5642,.8481;.5614,-.8861,1.2386;.9123,1.3403,.3689;-.8025,-.6526,1.2852;-.4574,1.5556,.3892;4.7473,-1.4379,-.1974;-3.6865,-.2186,-.3086;-5.749,-.9693,-1.3474;.9671,-1.8346,1.5655;1.576,2.1277,.035;-1.4617,-1.4235,1.6614;-.8508,2.5035,.0467;4.2411,-2.3804,-.0011;5.4098,-1.5445,-1.0564;5.3262,-1.1235,.6687;-5.5354,.4987,.163;-6.804,-.7268,-1.257;-5.6223,-2.0297,-1.128;-5.4441,-.7873,-2.3778; 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" 250.23059999999987 AuxInfo=1/0/N:16,14,10,11,12,13,8,9,15,7,6,4,5,3,2,1/E:(3,4)(5,6)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:27nSSOO1O1O1NC3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;s1;s1;s1;;;s3;s2;s8;s8;s9s10;s9s11;s1;s2s6s7;s7;s10;s11;s12;s13;s14;s14;s14;s7;s16;s16;s16;/rC:3.5652,-.196,-.6078;-3.0462,.9034,.9559;2.7686,-.1266,.8208;2.6399,-.6728,-1.6138;4.2387,1.0697,-.7972;-2.9753,-.9517,-.9583;-5.0137,-.1397,-.4174;1.405,.1175,.7925;-1.3165,.5642,.8481;.5614,-.8861,1.2386;.9123,1.3403,.3689;-.8025,-.6526,1.2852;-.4574,1.5556,.3892;4.7473,-1.4379,-.1974;-3.6865,-.2186,-.3086;-5.749,-.9693,-1.3474;.9671,-1.8346,1.5655;1.576,2.1277,.035;-1.4617,-1.4235,1.6614;-.8508,2.5035,.0467;4.2411,-2.3804,-.0011;5.4098,-1.5445,-1.0564;5.3262,-1.1235,.6687;-5.5354,.4987,.163;-6.804,-.7268,-1.257;-5.6223,-2.0297,-1.128;-5.4441,-.7873,-2.3778; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S O N C H 2.4900 1.6280 1.8900 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 1573 GEPOL Volume 1741.4145 GEPOL Surface-area 962.8765 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -1501.73742134 1348.26299033 -2850.00041167 -4742.87314441 1892.87273274 -0.03891638 -2998.98284259 1497.24542125 2.00300018 67.999984860841 67.999984860841 135.999969721683 -103.603020868558 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2426.7994 -2420.8213 -525.3026 -523.8469 -523.7861 -522.9233 -393.3779 -283.2867 -281.9327 -280.8821 -280.6811 -280.3412 -280.2083 -280.1955 -280.1078 -280.0867 -224.4197 -219.3620 -168.8149 -168.6743 -168.6699 -163.6820 -163.5763 -163.4481 -34.8400 -32.2727 -32.1513 -31.1647 -28.7275 -27.2588 -25.2606 -24.5149 -24.0688 -23.2387 -22.0885 -20.8125 -20.1821 -19.1935 -18.9674 -18.0003 -17.3529 -16.9717 -16.6195 -15.9921 -15.7695 -15.7027 -15.4706 -15.3144 -14.8455 -14.6107 -14.5731 -14.4348 -14.1300 -13.8630 -13.5668 -13.3317 -12.9540 -12.8008 -12.3804 -12.1842 -11.9654 -11.7926 -11.3194 -10.2957 -10.1637 -9.7310 -9.6678 -9.0096 0.8961 1.3201 2.5964 2.7322 3.3053 3.4269 3.5318 3.9510 4.3062 4.3859 4.4839 4.5768 4.7893 4.9463 5.0586 5.3572 5.5289 5.6386 5.7795 5.9424 6.0412 6.4143 6.4460 6.6551 6.9014 7.1003 7.5421 7.7041 7.9909 8.0839 8.2655 8.2925 8.3693 8.5298 8.6197 8.7141 9.0372 9.0865 9.2994 9.5369 10.0101 10.0514 10.3440 10.5530 10.6719 10.8841 11.0540 11.3481 11.3765 11.5631 11.9194 11.9617 12.1194 12.2487 12.5098 12.5526 12.6680 12.8167 12.9832 13.0421 13.2675 13.5014 13.5917 13.7293 13.9938 14.1245 14.1742 14.2445 14.6519 14.9052 14.9522 15.1217 15.1588 15.2936 15.4862 15.6111 15.7795 15.9793 16.0789 16.2507 16.5159 16.7566 16.8365 17.0594 17.3318 17.4094 17.6929 17.8902 18.1971 18.3442 18.6007 18.7461 19.0437 19.2694 19.5510 19.8391 19.9554 20.4164 20.5870 20.6055 20.9724 21.0603 21.2243 21.6882 21.8653 22.0027 22.4909 22.4961 22.7821 23.0775 23.2684 23.4016 23.6630 24.0095 24.3833 24.7901 24.9938 25.0912 25.3443 25.3969 25.6833 25.8312 25.8865 26.1030 26.5839 26.7174 26.8513 27.2541 27.4299 27.5786 27.8156 27.9764 28.0689 28.4217 28.8928 28.9610 29.1478 29.3458 29.5346 29.7548 29.7699 30.1871 30.3364 30.6014 31.0372 31.3520 31.7657 32.1057 32.4945 32.6004 32.9435 33.2919 33.4762 33.6915 33.9797 34.2224 34.7165 35.0594 35.3233 35.5417 35.6679 36.0274 36.2885 36.6456 37.1964 37.3550 37.4820 37.8476 38.1561 38.2759 38.3982 38.5110 38.7139 38.8462 39.3318 39.3681 39.5328 39.7118 40.2643 40.3541 40.5224 40.7195 41.1496 41.2623 41.4192 41.6792 41.7690 41.8343 42.4035 42.4974 42.5917 42.8201 43.2439 43.4205 43.5523 43.8379 43.8705 44.0077 44.1203 44.4304 44.6472 44.7061 44.9925 45.1730 45.2709 45.7755 45.8232 45.8943 46.1365 46.5571 46.6783 46.8889 47.0933 47.4108 47.5773 48.3487 48.8077 48.8576 49.0645 49.3882 49.6047 50.0948 50.2584 50.6807 51.0479 51.3069 51.8014 51.8271 52.0681 52.5691 52.9929 53.2897 53.6691 53.9025 54.0862 54.2529 54.4265 54.6603 55.0358 55.5132 55.5500 55.8422 56.9243 57.2573 57.9538 58.4495 58.7330 58.9044 59.1625 59.5135 59.6565 60.5479 60.7538 61.5019 61.6652 62.0242 62.5047 62.8419 63.1830 63.4563 63.6301 63.8566 64.6910 65.0602 65.3587 65.5599 65.8660 66.1538 66.3487 66.6656 67.0325 67.3849 67.6279 67.9986 68.1831 68.3745 69.2014 69.5191 70.0618 70.8803 71.3902 71.6113 72.2321 72.3823 72.5043 72.7764 73.2467 74.0771 74.6438 75.1509 75.2418 75.5293 75.9063 76.1747 76.6681 76.9923 77.2565 77.3718 77.7993 78.1633 78.4167 78.6500 78.7260 79.0284 79.1528 79.2167 79.6076 80.1456 80.5082 80.8560 80.9544 81.4275 81.6171 81.9904 82.0530 82.1625 82.3957 82.5431 82.6621 82.9473 83.0218 83.2103 83.5089 83.7998 84.1187 84.3873 84.6439 84.8743 85.0987 85.4277 85.5077 85.7352 85.8879 86.1760 86.7175 86.7784 87.0667 87.3005 87.5012 87.6640 87.8204 88.3029 88.4613 88.5537 88.7081 89.0285 89.0351 89.2857 89.6478 89.7431 90.0582 90.3833 90.8173 91.1340 91.2097 91.7192 92.3211 92.4171 92.4949 93.1078 93.1677 93.2727 93.5718 93.8361 94.1112 94.5189 94.8719 95.3211 95.5046 95.8510 96.2679 96.3788 96.6146 96.8760 96.9979 97.1968 97.5156 97.6648 97.7312 97.8716 97.8745 98.3858 98.5804 98.7708 99.1005 99.3653 99.6414 100.0304 100.2406 100.5339 100.9109 101.2600 101.4159 102.0043 102.7660 103.0205 103.1163 103.3337 103.7066 104.9452 105.4275 105.5047 105.6752 105.7737 106.0420 106.4329 106.5074 107.0154 107.4292 107.5217 108.0312 108.3073 108.4908 108.6168 108.8874 108.9747 109.4800 109.5939 109.8792 110.6753 111.3622 111.5665 111.9215 112.0212 112.4795 113.0345 113.3348 113.8160 114.1806 114.4097 114.4680 114.5705 115.0932 115.3696 115.4986 115.6906 116.1799 116.5439 116.8044 117.1180 117.5998 118.0708 118.2998 118.3853 118.4623 118.5626 118.9509 119.3303 119.7451 119.8303 120.3185 120.6966 121.5177 121.7571 122.5263 123.4514 123.9907 124.7278 125.7925 126.1597 126.3472 126.4804 127.4006 127.5387 127.8513 129.4741 129.5902 130.3367 130.7131 130.9701 131.2428 131.5392 131.6035 132.1707 132.3021 132.6990 133.9527 135.7893 136.3334 138.1168 138.2563 138.3945 138.6073 138.8708 139.4013 139.4624 140.5516 140.9073 141.4869 141.7692 141.9867 142.1682 142.3171 142.3946 142.4300 142.4891 142.9846 143.1128 143.5147 143.9513 144.2232 144.5128 144.6313 144.8161 145.7295 145.9178 146.1358 146.3292 146.7291 146.8712 147.1102 147.1631 147.4714 147.8622 148.0431 148.3895 148.4952 148.9277 149.1021 150.7230 150.8079 151.7875 152.1554 152.6547 152.8380 153.4477 153.6071 154.0207 154.1389 154.6100 154.7024 155.0025 155.4727 155.8324 156.1820 156.5933 156.7101 159.2068 159.8011 160.0860 162.3762 164.1813 165.9948 167.7780 169.6679 169.7575 170.8732 173.2009 174.1379 174.1714 175.2179 176.1165 176.7361 177.4485 178.1553 180.8892 181.2012 181.8214 182.8223 184.4003 184.5902 185.2799 185.7591 187.0411 187.4387 188.0339 188.7391 189.2439 189.4278 190.3071 190.6752 190.9289 192.4995 194.4906 194.8470 197.3167 197.7243 198.0101 202.3860 205.8786 212.4994 216.5590 247.6544 256.9471 257.6972 262.5209 263.3235 274.4899 550.3194 612.6228 614.3122 628.2732 631.0991 634.0783 636.1991 637.3658 642.3452 645.4456 653.8886 898.0011 1189.3300 1195.2446 1197.0918 1206.0953 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 O O O O N C C C C C C C C C H H H H H H H H H H H 0.861466 -0.086930 -0.318555 -0.491217 -0.494102 -0.483718 -0.182874 0.205019 0.060547 -0.149238 -0.129628 -0.144682 -0.125318 -0.213878 0.317902 -0.157663 0.151910 0.153365 0.145668 0.139545 0.140986 0.143312 0.145254 0.172848 0.114124 0.112944 0.112913 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 O O O O N C C C C C C C C C H H H H H H H H H H H 15.1385 16.0869 8.3186 8.4912 8.4941 8.4837 7.1829 5.7950 5.9395 6.1492 6.1296 6.1447 6.1253 6.2139 5.6821 6.1577 0.8481 0.8466 0.8543 0.8605 0.8590 0.8567 0.8547 0.8272 0.8859 0.8871 0.8871 16.0000 16.0000 8.0000 8.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 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 0.8615 -0.0869 -0.3186 -0.4912 -0.4941 -0.4837 -0.1829 0.2050 0.0605 -0.1492 -0.1296 -0.1447 -0.1253 -0.2139 0.3179 -0.1577 0.1519 0.1534 0.1457 0.1395 0.1410 0.1433 0.1453 0.1728 0.1141 0.1129 0.1129 5.7755 2.3358 2.0293 1.9741 1.9844 2.0294 3.1910 3.7495 3.7531 4.0169 4.0267 3.9832 3.9958 3.8765 4.2944 3.8964 0.9985 1.0064 0.9986 1.0080 1.0071 1.0051 1.0068 1.0085 0.9973 0.9912 0.9916 5.7755 2.3358 2.0293 1.9741 1.9844 2.0294 3.1910 3.7495 3.7531 4.0169 4.0267 3.9832 3.9958 3.8765 4.2944 3.8964 0.9985 1.0064 0.9986 1.0080 1.0071 1.0051 1.0068 1.0085 0.9973 0.9912 0.9916 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 1.0133 1.8418 1.8632 0.9277 0.9720 1.1309 0.8182 1.8360 1.2984 0.8931 0.9659 1.4033 1.4105 1.3555 1.3765 1.4468 0.9780 1.4560 0.9553 0.9776 0.9734 0.9564 0.9485 0.9525 0.9803 0.9826 0.9827 0 2 0 3 0 4 0 13 1 8 1 14 2 7 5 14 6 14 6 15 6 23 7 9 7 10 8 11 8 12 9 11 9 16 10 12 10 17 11 18 12 19 13 20 13 21 13 22 15 24 15 25 15 26 -0.011186365 -1501.748607703513 -7.32726 6.38787 -0.93940 -6.17814 5.33310 -0.84505 -1.61475 3.02067 1.40593 1.89029 4.80474