Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 S P O O O O N N C C C C C C H H H H H H H H H H H 1 1 1 2 3 3 3 3 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 291.24396099999996 AuxInfo=1/0/N:16,14,15,11,13,12,10,9,8,7,5,6,4,3,1,2/E:(2,3)(11,12)/CRV:5.3,6.3,7.2,9.1,13.4,14.1/rA:27nSSS1P4OOOO1NN2CC3C3CCCHHHHHHHHHHH/rB:;;s1s3;s4;s4;;;;s9;s1s9;s2s8s9;s2s7s10;s5;s6;s7;s11;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:.7606,-1.6919,1.1158;-2.3461,-.4546,-2.2172;1.0538,1.6043,2.0306;1.5854,.222,.8256;1.3539,.5934,-.7101;3.1342,-.2073,.8211;-2.1071,2.1006,-1.6138;-1.8873,-2.7624,-.918;-1.6576,-.7741,.2126;-1.6764,.5758,.0436;-1.0049,-1.2813,1.3772;-1.9282,-1.5676,-.8687;-2.0099,.8785,-1.1442;1.6967,-.2782,-1.7838;3.8509,-.3513,2.0418;-1.6919,3.1374,-.7211;-1.0898,-.5404,2.1693;-1.4674,-2.2143,1.6918;2.775,-.2978,-1.9405;1.2099,.1167,-2.6719;1.3391,-1.2945,-1.6084;3.4646,-1.1837,2.6332;3.8,.5613,2.6363;4.8852,-.5549,1.7758;-1.7595,4.0596,-1.2901;-.669,2.9751,-.3797;-2.3463,3.1893,.1496; 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 913 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 156 Dim 694 ENuc 1847.6416430328 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 1.858e-04 Time for diagonalization 0.167 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.091 sec Total time needed 0.261 sec 16 16 16 15 8 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 291.24396099999996 AuxInfo=1/0/N:16,14,15,11,13,12,10,9,8,7,5,6,4,3,1,2/E:(2,3)(11,12)/CRV:5.3,6.3,7.2,9.1,13.4,14.1/rA:27nSSS1P4OOOO1NN2CC3C3CCCHHHHHHHHHHH/rB:;;s1s3;s4;s4;;;;s9;s1s9;s2s8s9;s2s7s10;s5;s6;s7;s11;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:.7606,-1.6919,1.1158;-2.3461,-.4546,-2.2172;1.0538,1.6043,2.0306;1.5854,.222,.8256;1.3539,.5934,-.7101;3.1342,-.2073,.8211;-2.1071,2.1006,-1.6138;-1.8873,-2.7624,-.918;-1.6576,-.7741,.2126;-1.6764,.5758,.0436;-1.0049,-1.2813,1.3772;-1.9282,-1.5676,-.8687;-2.0099,.8785,-1.1442;1.6967,-.2782,-1.7838;3.8509,-.3513,2.0418;-1.6919,3.1374,-.7211;-1.0898,-.5404,2.1693;-1.4674,-2.2143,1.6918;2.775,-.2978,-1.9405;1.2099,.1167,-2.6719;1.3391,-1.2945,-1.6084;3.4646,-1.1837,2.6332;3.8,.5613,2.6363;4.8852,-.5549,1.7758;-1.7595,4.0596,-1.2901;-.669,2.9751,-.3797;-2.3463,3.1893,.1496; 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 4 291.24396099999996 AuxInfo=1/0/N:16,14,15,11,13,12,10,9,8,7,5,6,4,3,1,2/E:(2,3)(11,12)/CRV:5.3,6.3,7.2,9.1,13.4,14.1/rA:27nSSS1P4OOOO1NN2CC3C3CCCHHHHHHHHHHH/rB:;;s1s3;s4;s4;;;;s9;s1s9;s2s8s9;s2s7s10;s5;s6;s7;s11;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:.7606,-1.6919,1.1158;-2.3461,-.4546,-2.2172;1.0538,1.6043,2.0306;1.5854,.222,.8256;1.3539,.5934,-.7101;3.1342,-.2073,.8211;-2.1071,2.1006,-1.6138;-1.8873,-2.7624,-.918;-1.6576,-.7741,.2126;-1.6764,.5758,.0436;-1.0049,-1.2813,1.3772;-1.9282,-1.5676,-.8687;-2.0099,.8785,-1.1442;1.6967,-.2782,-1.7838;3.8509,-.3513,2.0418;-1.6919,3.1374,-.7211;-1.0898,-.5404,2.1693;-1.4674,-2.2143,1.6918;2.775,-.2978,-1.9405;1.2099,.1167,-2.6719;1.3391,-1.2945,-1.6084;3.4646,-1.1837,2.6332;3.8,.5613,2.6363;4.8852,-.5549,1.7758;-1.7595,4.0596,-1.2901;-.669,2.9751,-.3797;-2.3463,3.1893,.1496; -2181.76445016 1847.64164303 -4029.40609319 -6683.78969641 2654.38360322 -4358.29674858 2176.53229842 2.00240389 78.000013575171 78.000013575171 156.000027150341 -133.459998889090 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2421.6870 -2420.9306 -2419.3790 -2103.1825 -525.1450 -524.6532 -524.6401 -523.1983 -394.9244 -393.5223 -283.6464 -283.3355 -282.1058 -281.4083 -281.3995 -281.2707 -220.2294 -219.4824 -217.9603 -184.4526 -164.5326 -164.4379 -164.3344 -163.7870 -163.7040 -163.5689 -162.2688 -162.1122 -162.1079 -134.1987 -134.1819 -134.1268 -33.8010 -32.9349 -32.8663 -31.8135 -31.5514 -27.3159 -25.3212 -24.9129 -23.8852 -23.0625 -22.5728 -22.1570 -21.6164 -20.5382 -18.8633 -18.4400 -17.5046 -17.3403 -17.1113 -16.7543 -16.3907 -16.1192 -15.8662 -15.6160 -15.5184 -15.3408 -15.1907 -14.5531 -14.2816 -14.0313 -13.6421 -13.5431 -13.0910 -12.9010 -12.4673 -12.3004 -11.7748 -11.5851 -11.3990 -10.9719 -10.6043 -10.4065 -10.1287 -9.3393 -9.1054 -8.7494 1.5066 1.7696 1.8450 2.3301 2.8817 3.0641 3.2274 3.4932 3.5465 3.8730 3.9891 4.3558 4.4735 4.7447 4.8162 4.8489 5.1013 5.1599 5.2643 5.3802 5.5014 5.6278 5.7150 6.1293 6.3222 6.4904 6.8572 7.1892 7.3868 7.4541 7.6338 7.8045 7.8430 8.0207 8.1739 8.3104 8.5711 8.7389 8.9041 9.1860 9.4035 9.5484 9.6425 9.8864 10.0881 10.2744 10.6054 10.7716 11.0004 11.0249 11.1761 11.3801 11.5808 11.7085 11.8902 11.9647 12.4414 12.5414 12.5995 12.7131 12.8647 13.0453 13.2679 13.3475 13.4560 13.7288 13.7908 13.8548 13.9758 14.0594 14.2260 14.3800 14.5053 14.5391 14.6272 14.8360 15.0212 15.2312 15.5087 15.6004 15.7753 15.9905 16.4137 16.4252 16.5864 16.7666 16.9232 17.1426 17.3845 17.6287 17.9730 18.1374 18.4786 18.5622 18.6268 18.7705 19.1663 19.2464 19.5587 19.6743 19.9491 20.2339 20.3943 20.6509 20.7208 21.1237 21.4255 21.8028 21.8442 22.0936 22.2993 22.5226 22.7393 23.0105 23.1082 23.5001 23.7243 24.0920 24.3435 24.5731 24.6861 24.9156 25.4067 25.5223 25.5865 25.8162 26.1558 26.1870 26.5720 26.7848 27.0326 27.1117 27.4343 27.6493 27.8829 28.0721 28.2108 28.2453 28.3960 28.5062 29.0225 29.1545 29.4135 29.6404 30.0106 30.0551 30.2387 30.6078 30.8090 30.9262 30.9978 31.2684 31.5964 31.6813 31.8568 32.1575 32.5797 32.5910 33.1337 33.3321 33.5262 33.6443 34.0315 34.2671 34.4665 35.1848 35.2833 35.6399 36.3523 36.7017 37.2984 37.3384 37.5944 37.9893 38.3366 38.4077 38.7605 39.3729 39.5727 39.7517 39.9077 40.1137 40.4047 40.5742 40.7886 40.8584 41.1150 41.3194 41.4208 41.6139 41.7785 41.8810 42.2753 42.3555 42.6519 42.7730 42.9572 43.2049 43.3182 43.3658 43.5228 43.7214 43.9898 44.1543 44.3393 44.5672 44.6995 44.8797 44.9281 45.0126 45.2246 45.4894 45.8155 46.1367 46.3353 46.4098 46.4981 46.5952 46.7598 47.0173 47.3463 47.5694 47.9184 48.2168 48.2820 48.6362 48.6795 49.1105 49.2673 49.4082 49.5270 49.7041 49.8521 50.3547 50.5084 50.8273 51.2877 51.3453 51.7579 52.0530 52.4282 52.5714 52.8463 53.1248 53.5701 53.8953 53.9552 54.2508 54.3210 54.6813 54.8903 54.9845 55.5052 55.7484 55.8305 56.2902 56.7797 57.0864 57.1798 57.3098 57.5337 58.2579 58.5562 58.8061 59.1497 59.5872 59.9460 60.3113 60.6140 61.1182 61.1486 61.5431 62.1643 62.3844 62.5127 63.1956 63.2618 63.8298 63.9725 64.2813 64.6224 65.0398 65.1814 66.0212 66.5551 66.6606 67.2095 67.4805 67.6066 68.6659 69.1320 69.3671 69.6586 70.0588 70.2329 70.3791 71.0095 71.3514 71.5520 71.9638 72.0811 72.3143 72.8882 73.2347 73.5829 73.7910 74.6651 74.9463 75.5017 76.0648 76.3413 76.9014 77.0887 77.2251 77.6110 78.0105 78.3630 78.5755 78.7660 79.0546 79.1963 79.3948 79.8176 80.1108 80.2586 80.4615 80.7552 81.0651 81.3355 81.5892 81.7515 82.0150 82.1291 82.3366 82.6130 82.8609 83.0678 83.3171 83.5916 83.6137 84.1067 84.3524 84.8106 85.0562 85.2381 85.5545 85.7923 86.3757 86.5278 86.6865 86.7123 87.1873 87.4885 87.6828 88.1940 88.5292 88.9684 89.5403 89.8719 89.9845 90.0781 90.6062 90.7277 91.0288 91.5240 91.8875 92.1833 92.4960 92.6296 92.9008 93.0212 93.2254 93.3689 93.7380 94.0048 94.5763 95.0458 95.7395 95.9666 96.2488 96.4573 96.8783 97.3363 97.3983 97.6518 97.6970 98.2158 98.6241 99.4333 99.6487 100.1565 100.1907 100.4423 100.6854 101.0654 101.2182 101.4578 101.5957 101.8247 101.9454 102.1906 102.5549 102.6725 102.9386 103.5033 103.8890 104.4381 105.0015 105.4458 105.7744 106.0290 106.2056 106.6333 106.7419 106.8548 107.0528 107.5972 107.9717 108.1352 108.4694 108.9629 110.4532 110.9742 111.2296 111.3333 111.9807 112.1745 112.5389 112.7549 113.1114 113.2492 113.6382 113.8191 114.2789 114.6467 115.1870 116.2550 116.4105 116.5223 116.8148 117.1261 117.4051 117.5164 117.7868 118.0698 118.6361 119.4543 119.9890 120.5558 122.7538 123.9744 124.4461 124.5534 124.7135 125.2262 125.3892 125.8355 125.9515 126.1496 126.7473 127.1679 128.2690 129.6476 130.9033 131.4679 132.4563 132.6978 133.4501 133.8032 133.9229 134.8297 136.2153 136.6345 136.8579 137.1195 137.3167 137.9197 138.5465 138.7491 138.9256 139.0831 139.3439 139.7920 140.2634 140.7459 141.3007 141.4691 141.9236 142.1662 142.3623 142.6373 143.3359 143.4451 143.7527 144.0475 144.3181 144.9601 145.3635 145.4863 145.8721 146.2013 146.3087 146.6791 146.8751 147.2117 147.2693 147.4137 147.5242 148.2588 148.9133 150.1713 150.3072 150.9910 151.0813 151.8022 152.5827 152.7828 153.1275 153.6488 154.1226 154.2696 154.4257 154.5975 154.9670 155.0944 155.5088 155.7018 156.9126 157.6465 158.2521 159.6771 161.2837 162.2945 162.6377 162.8944 163.5794 165.4962 166.0557 166.3731 166.7542 167.0743 168.1459 168.6167 169.0011 170.5141 171.0642 173.6325 174.9848 175.9866 178.6176 179.2100 179.7163 180.1904 182.3407 182.8417 184.1478 184.2919 184.3938 184.8967 185.8185 186.5113 186.7391 186.8051 187.1530 187.6144 187.9764 188.2268 188.5351 188.9800 189.1945 189.6187 190.0133 190.3889 190.6855 191.2896 191.9023 191.9745 193.9994 194.7561 195.2515 195.6904 196.0475 198.1945 198.9704 200.4232 202.1339 202.8395 203.9013 211.0291 219.1371 230.6618 244.5446 246.4065 247.7303 248.5109 255.6566 258.5890 259.3983 260.2541 261.1554 431.4829 524.2219 530.2810 547.0421 630.0596 635.5137 636.9020 642.2410 643.3392 644.0641 882.6097 894.8233 1197.7660 1200.0298 1201.2703 1205.4550 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 O O N N C C C C C C H H H H H H H H H H H -0.157205 0.018458 -0.368613 0.636292 -0.306086 -0.336276 -0.266682 -0.344437 0.008715 -0.260323 -0.073705 0.225893 0.260050 -0.155156 -0.122059 -0.106329 0.151784 0.147948 0.133438 0.118922 0.115864 0.105791 0.114291 0.116136 0.119953 0.113241 0.110096 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 O O N N C C C C C C H H H H H H H H H H H 16.1572 15.9815 16.3686 14.3637 8.3061 8.3363 8.2667 8.3444 6.9913 7.2603 6.0737 5.7741 5.7400 6.1552 6.1221 6.1063 0.8482 0.8521 0.8666 0.8811 0.8841 0.8942 0.8857 0.8839 0.8800 0.8868 0.8899 16.0000 16.0000 16.0000 15.0000 8.0000 8.0000 8.0000 8.0000 7.0000 7.0000 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 -0.1572 0.0185 -0.3686 0.6363 -0.3061 -0.3363 -0.2667 -0.3444 0.0087 -0.2603 -0.0737 0.2259 0.2600 -0.1552 -0.1221 -0.1063 0.1518 0.1479 0.1334 0.1189 0.1159 0.1058 0.1143 0.1161 0.1200 0.1132 0.1101 2.2655 2.5151 2.0973 5.4068 2.0950 2.0976 2.1318 2.1712 3.1227 2.8346 3.9607 4.3405 4.1846 3.8728 3.8807 3.8435 1.0204 0.9979 0.9969 0.9865 0.9949 0.9923 1.0038 0.9913 0.9931 1.0099 0.9977 2.2655 2.5151 2.0973 5.4068 2.0950 2.0976 2.1318 2.1712 3.1227 2.8346 3.9607 4.3405 4.1846 3.8728 3.8807 3.8435 1.0204 0.9979 0.9969 0.9865 0.9949 0.9923 1.0038 0.9913 0.9931 1.0099 0.9977 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 1.0835 0.9782 1.1382 1.1787 1.9113 1.1683 1.1260 0.8790 0.8971 1.1965 0.8730 1.9766 0.9107 0.9541 1.1669 1.7179 0.9725 0.9595 0.9794 0.9790 0.9663 0.9752 0.9765 0.9796 0.9847 0.9718 0.9793 0 3 0 10 1 11 1 12 2 3 3 4 3 5 4 13 5 14 6 12 6 15 7 11 8 9 8 10 8 11 9 12 10 16 10 17 13 18 13 19 13 20 14 21 14 22 14 23 15 24 15 25 15 26 -0.015274160 -2181.779724322099 8.40040 -7.82093 0.57947 4.52945 -4.11889 0.41056 1.85276 -1.91403 -0.06128 0.71282 1.81183