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 27 28 29 30 31 32 33 34 35 36 S P O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 1 2 3 3 3 3 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 261.1500609999998 AuxInfo=1/0/N:13,11,12,16,17,9,14,8,10,15,7,6,5,4,3,2,1/E:(2,3)/CRV:7.3,9.3,10.3,12.1,16.4,17.1/rA:37nS1P4OOOO1NCCC3CCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s2;;s2;s4;s7;s3;s8;s8;s9;s10;s4s6s14;s10;s5;s8;s9;s9;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s16;s16;s16;s17;s17;s17;/rC:-2.5311,-1.6871,-.21;-2.0087,.1484,-.3856;-.9404,.7086,.7057;3.4649,.1037,-.441;-1.2243,.5558,-1.7284;2.9619,-1.0619,1.4037;-3.2508,1.2348,-.3008;4.8383,-.3079,-.3889;-4.4479,.9932,.4949;.2208,.0428,1.0395;5.6127,.5858,.5632;5.3594,-.2299,-1.8102;-4.2425,1.1411,1.9931;1.295,.2437,.271;2.6302,-.3254,.5097;.0755,-.7694,2.2736;-1.7071,.0927,-2.9828;4.8889,-1.3415,-.0373;-4.8022,-.0104,.2616;-5.2146,1.6845,.1413;-2.9818,2.2066,-.3726;5.2373,.507,1.5823;5.5576,1.6297,.2503;6.6637,.2953,.5754;4.7847,-.8701,-2.4793;6.3978,-.5594,-1.8431;5.3194,.7905,-2.1935;-3.5402,.3951,2.3648;-3.855,2.128,2.2497;-5.1848,1.004,2.5243;1.1979,.8861,-.5935;-.6423,-1.5724,2.0906;-.3318,-.1503,3.0752;1.0163,-1.1999,2.5944;-1.8197,-.9925,-2.9854;-2.6677,.5494,-3.2288;-.9717,.3806,-3.7305; 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 1057 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 829 ENuc 1595.3565882652 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 4.500e-05 Time for diagonalization 0.272 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.140 sec Total time needed 0.416 sec 16 15 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 261.1500609999998 AuxInfo=1/0/N:13,11,12,16,17,9,14,8,10,15,7,6,5,4,3,2,1/E:(2,3)/CRV:7.3,9.3,10.3,12.1,16.4,17.1/rA:37nS1P4OOOO1NCCC3CCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s2;;s2;s4;s7;s3;s8;s8;s9;s10;s4s6s14;s10;s5;s8;s9;s9;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s16;s16;s16;s17;s17;s17;/rC:-2.5311,-1.6871,-.21;-2.0087,.1484,-.3856;-.9404,.7086,.7057;3.4649,.1037,-.441;-1.2243,.5558,-1.7284;2.9619,-1.0619,1.4037;-3.2508,1.2348,-.3008;4.8383,-.3079,-.3889;-4.4479,.9932,.4949;.2208,.0428,1.0395;5.6127,.5858,.5632;5.3595,-.2299,-1.8102;-4.2425,1.1411,1.9931;1.295,.2437,.271;2.6302,-.3254,.5097;.0755,-.7694,2.2736;-1.7071,.0927,-2.9828;4.8889,-1.3415,-.0373;-4.8022,-.0104,.2616;-5.2146,1.6845,.1413;-2.9818,2.2066,-.3726;5.2373,.507,1.5823;5.5576,1.6296,.2503;6.6637,.2953,.5754;4.7847,-.8701,-2.4793;6.3978,-.5594,-1.8431;5.3194,.7905,-2.1935;-3.5402,.3951,2.3648;-3.855,2.128,2.2497;-5.1848,1.004,2.5243;1.1979,.8861,-.5935;-.6423,-1.5724,2.0906;-.3318,-.1503,3.0752;1.0163,-1.1999,2.5944;-1.8197,-.9925,-2.9854;-2.6677,.5494,-3.2288;-.9717,.3806,-3.7305; 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 4 261.1500609999998 AuxInfo=1/0/N:13,11,12,16,17,9,14,8,10,15,7,6,5,4,3,2,1/E:(2,3)/CRV:7.3,9.3,10.3,12.1,16.4,17.1/rA:37nS1P4OOOO1NCCC3CCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s2;;s2;s4;s7;s3;s8;s8;s9;s10;s4s6s14;s10;s5;s8;s9;s9;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s16;s16;s16;s17;s17;s17;/rC:-2.5311,-1.6871,-.21;-2.0087,.1484,-.3856;-.9404,.7086,.7057;3.4649,.1037,-.441;-1.2243,.5558,-1.7284;2.9619,-1.0619,1.4037;-3.2508,1.2348,-.3008;4.8383,-.3079,-.3889;-4.4479,.9932,.4949;.2208,.0428,1.0395;5.6127,.5858,.5632;5.3594,-.2299,-1.8102;-4.2425,1.1411,1.9931;1.295,.2437,.271;2.6302,-.3254,.5097;.0755,-.7694,2.2736;-1.7071,.0927,-2.9828;4.8889,-1.3415,-.0373;-4.8022,-.0104,.2616;-5.2146,1.6845,.1413;-2.9818,2.2066,-.3726;5.2373,.507,1.5823;5.5576,1.6297,.2503;6.6637,.2953,.5754;4.7847,-.8701,-2.4793;6.3978,-.5594,-1.8431;5.3194,.7905,-2.1935;-3.5402,.3951,2.3648;-3.855,2.128,2.2497;-5.1848,1.004,2.5243;1.1979,.8861,-.5935;-.6423,-1.5724,2.0906;-.3318,-.1503,3.0752;1.0163,-1.1999,2.5944;-1.8197,-.9925,-2.9854;-2.6677,.5494,-3.2288;-.9717,.3806,-3.7305; -1488.51222292 1595.35658827 -3083.86881118 -5215.94924780 2132.08043661 -2972.31689577 1483.80467285 2.00317262 75.000062471051 75.000062471051 150.000124942103 -107.357856419409 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2419.1737 -2103.0652 -524.6053 -524.4104 -524.3163 -522.6121 -392.9905 -283.0596 -282.0956 -281.2594 -281.2303 -280.7545 -279.6743 -279.4683 -279.4181 -279.4016 -279.3301 -217.7596 -184.3164 -162.0670 -161.9108 -161.9093 -134.0657 -134.0430 -134.0009 -33.2600 -33.0021 -31.8442 -30.7187 -28.4201 -25.3186 -24.7798 -23.8461 -23.0469 -22.7555 -22.2801 -22.0343 -20.9002 -20.3529 -19.4840 -18.2025 -17.9461 -17.5272 -16.8402 -16.5839 -16.1859 -15.8315 -15.5992 -15.5019 -15.2968 -15.2376 -14.9074 -14.6842 -14.4781 -14.0516 -13.9291 -13.6628 -13.5021 -13.2614 -13.0554 -13.0173 -12.8437 -12.6432 -12.3597 -12.1821 -12.1075 -11.7554 -11.6018 -11.2500 -10.6759 -10.3220 -9.9706 -9.6138 -9.2146 -8.9955 1.0570 2.7226 3.2742 3.4080 3.5033 3.6873 3.8171 4.0844 4.2349 4.4353 4.5086 4.6690 4.6950 4.7710 4.9221 4.9610 5.1728 5.2908 5.3890 5.5212 5.6508 5.6864 5.8608 5.9320 5.9993 6.1508 6.2716 6.4377 6.4926 6.5673 6.5752 7.0274 7.1890 7.3083 7.5313 7.5926 7.7250 7.9292 8.0204 8.1088 8.5138 8.6281 8.7374 8.9156 9.0217 9.0888 9.2262 9.4466 9.5488 9.6723 9.8966 10.2937 10.5362 10.7602 10.9251 11.0922 11.2672 11.4786 11.4941 11.6893 11.8753 11.9693 12.0291 12.1868 12.2356 12.6351 12.8476 12.9744 13.1036 13.2012 13.3293 13.4341 13.6500 13.7313 13.7983 13.8817 13.9737 13.9986 14.1593 14.2511 14.3308 14.4076 14.5495 14.5914 14.7192 14.7991 14.8978 14.9281 14.9953 15.0999 15.2308 15.3685 15.4804 15.5309 15.7066 16.0503 16.0778 16.2507 16.3524 16.6358 16.7799 17.0081 17.0480 17.2455 17.5739 17.7102 18.0089 18.1093 18.1958 18.6010 18.6845 18.9110 19.2890 19.3443 19.3653 19.6319 19.8440 20.1383 20.3001 20.5426 20.7025 20.8417 21.1125 21.2667 21.5918 21.6671 22.1764 22.3752 22.5001 22.8682 23.1706 23.3212 23.4777 23.6256 23.9178 24.1779 24.2526 24.4564 24.9322 25.0120 25.1917 25.5200 25.6495 25.8712 25.9317 26.2586 26.3507 26.4664 26.6885 26.8953 26.9513 27.1348 27.3574 27.3989 27.5804 27.6853 27.8636 27.9507 28.1562 28.2749 28.3777 28.4335 28.7151 28.7603 28.8101 29.0121 29.3186 29.4578 29.5660 29.6739 30.1352 30.3274 30.4526 30.6994 30.9089 31.0367 31.2596 31.5175 31.5795 32.0114 32.2868 32.3537 32.4747 32.6893 32.7858 32.9231 33.0018 33.3527 33.5330 33.8501 34.2177 34.3282 34.4935 34.7290 34.8668 35.0374 35.1982 35.3732 35.6327 35.9250 36.2200 36.4632 36.6659 36.9916 37.0519 37.2233 37.4305 37.6525 38.0580 38.1470 38.6507 38.9562 39.0355 39.2465 39.3967 39.6563 39.8513 40.0478 40.1224 40.2793 40.4769 40.7353 40.8655 41.0900 41.1269 41.2559 41.4160 41.5736 41.6712 41.7740 41.8996 41.9795 42.2585 42.3070 42.3543 42.6591 42.7186 42.7898 42.8553 43.0744 43.2989 43.5960 43.7112 43.8823 43.9935 44.0323 44.3716 44.3799 44.4941 44.6455 44.8939 45.1355 45.2430 45.3707 45.7163 45.8220 46.0676 46.1578 46.4086 46.4697 46.6029 46.8780 47.0426 47.4249 47.5761 47.7190 47.9857 48.1346 48.5086 48.7374 48.9949 49.1510 49.4464 49.8576 50.2387 50.3377 50.5997 50.9552 51.0926 51.4552 51.9513 52.3520 52.9230 53.0937 53.5474 53.7172 54.1902 54.8408 55.1579 55.5539 55.6596 55.8102 56.1371 56.7010 56.8309 57.0336 57.3389 57.5781 58.0101 58.2738 58.4494 58.5286 58.8276 59.3663 59.4432 59.7610 60.0709 60.6180 60.8953 61.1589 61.2715 61.6794 62.1193 62.3248 62.5269 62.9423 63.1268 63.1905 63.7126 63.9535 64.2312 64.4961 64.7769 65.6808 66.1864 66.3247 67.0173 67.1456 67.9687 68.1032 68.4808 69.0163 69.3567 69.7125 69.8902 70.2149 70.4585 70.5060 70.9447 71.2348 71.4811 71.6091 72.0090 72.0229 72.1664 72.3010 72.5656 72.6539 72.9593 73.3513 73.6286 73.8913 74.4490 74.5368 74.7404 75.1230 75.3671 75.8014 76.0250 76.2518 76.5627 76.7301 77.4803 77.7013 77.8164 78.4384 78.6626 78.8043 79.0356 79.0934 79.1318 79.3670 79.4585 79.5263 79.8508 80.2003 80.5448 80.6149 80.7487 80.9578 80.9792 81.2287 81.3193 81.5263 81.7299 81.8507 82.2200 82.3237 82.5473 82.7295 82.9260 83.0686 83.2922 83.4833 83.8203 83.9868 84.3008 84.6159 84.7256 84.7678 85.0946 85.3555 85.4669 85.5481 85.7293 86.0349 86.3530 86.3654 86.5393 86.8543 87.0439 87.0876 87.1463 87.3397 87.6908 88.0137 88.1736 88.4075 88.4329 88.5340 88.6328 88.7233 88.8975 89.2553 89.4247 89.7804 89.9201 90.2467 90.5875 90.6794 90.8209 91.2055 91.6491 92.0382 92.1122 92.6624 92.8617 92.9943 93.0209 93.2644 93.4242 93.6956 93.8949 94.0970 94.5370 94.7933 95.2081 95.3752 95.4210 95.7101 96.2238 96.6947 96.8161 96.9621 97.0637 97.3130 97.3892 97.5213 97.6282 97.7889 98.1085 98.1537 98.5849 98.6949 98.8718 99.0816 99.2120 99.6295 99.8404 99.9715 100.2761 100.3076 100.5390 100.8529 100.9715 101.0729 101.2805 101.4327 101.5655 102.0038 102.0651 102.3201 102.6171 102.7760 103.1583 103.2788 103.3998 103.8534 104.4613 104.9017 105.2161 105.5232 105.6912 105.7448 105.8052 106.2302 106.4582 106.6397 107.1305 107.2615 107.6599 107.7131 107.9629 108.1848 108.5452 108.8057 108.9628 109.1079 109.2873 109.4305 109.6920 110.0081 110.2763 110.3053 110.7006 110.7705 111.2940 111.4263 111.5502 111.7357 112.3007 112.4148 112.6431 112.7975 112.8559 113.0029 113.3038 113.5026 113.6098 113.7643 113.8556 114.1040 114.1805 114.3656 114.5547 114.7738 114.8722 115.1361 115.2034 115.3535 115.5821 115.7625 116.0607 116.2973 116.3837 116.9881 117.0459 117.0958 117.6488 118.0990 118.1552 118.7626 118.8599 119.0231 119.3235 119.5946 119.9211 120.3505 120.5971 120.7193 120.9782 121.1173 121.4029 121.9001 122.1024 123.0595 123.1411 123.4495 123.9711 124.7231 124.7848 125.3825 125.4655 125.7719 126.3933 126.6183 126.6404 126.8663 127.5102 127.6587 127.9142 128.3211 128.4376 128.4878 129.0738 130.1912 130.4520 130.6195 131.2309 131.3656 131.8677 132.4040 132.5307 132.6902 132.8050 133.3649 133.6274 133.9497 134.2351 134.6874 134.7430 135.1084 135.7723 136.2002 136.4916 136.6503 137.0535 137.4450 137.6128 137.8424 138.6223 138.7380 139.2531 139.6805 139.8333 140.4395 140.9697 141.4046 141.9865 142.2329 142.2940 142.3929 143.2167 143.4608 143.8953 144.0341 144.1228 144.6255 144.7821 144.9096 144.9963 145.2736 145.5127 145.8607 146.1155 146.3737 146.8477 147.0086 147.1818 147.3746 147.4974 147.7709 147.9544 148.2535 148.4254 148.4663 148.6964 148.7505 149.1044 149.2835 149.3893 149.8424 150.2927 150.5907 151.3340 151.3724 151.6533 152.2253 152.3295 152.4996 152.8483 152.9625 153.2325 153.4852 153.5687 153.9450 154.1187 154.6657 154.9102 155.0873 155.2543 155.4945 156.0032 156.1962 156.6742 157.0396 157.2630 157.4050 157.5913 158.1022 158.3208 158.6889 158.8572 159.0439 160.0226 161.5664 162.1468 162.6945 164.1007 165.5064 166.1800 167.2764 167.7835 168.7685 170.6599 171.3331 172.3149 173.1068 173.2275 174.1866 176.6411 177.3333 178.9697 179.2079 180.2157 180.6703 182.5062 183.1869 184.5297 185.9052 186.2347 186.7656 187.3837 187.5689 187.9802 188.4905 189.4933 190.6031 191.0510 192.7957 193.5450 193.7271 194.7605 196.1187 196.7593 198.7274 199.1347 199.4560 202.5068 205.7947 207.4186 215.1451 226.7752 229.3007 247.6465 247.9677 259.7969 445.5102 523.4054 621.7379 631.7567 636.9810 638.8395 642.0760 642.7100 645.7406 646.0454 647.8001 648.5160 894.1739 1199.2650 1201.3695 1205.8000 1212.8589 -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 27 28 29 30 31 32 33 34 35 36 S P O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.394763 0.667939 -0.340035 -0.274658 -0.331224 -0.401600 -0.265581 0.141771 -0.040095 0.236220 -0.257802 -0.227698 -0.208086 -0.258304 0.445466 -0.229486 -0.121638 0.061683 0.092845 0.081147 0.124937 0.102941 0.082007 0.079863 0.090893 0.076611 0.080613 0.078696 0.068538 0.082172 0.114820 0.101905 0.089880 0.120492 0.109866 0.106332 0.113336 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 S P O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 16.3948 14.3321 8.3400 8.2747 8.3312 8.4016 7.2656 5.8582 6.0401 5.7638 6.2578 6.2277 6.2081 6.2583 5.5545 6.2295 6.1216 0.9383 0.9072 0.9189 0.8751 0.8971 0.9180 0.9201 0.9091 0.9234 0.9194 0.9213 0.9315 0.9178 0.8852 0.8981 0.9101 0.8795 0.8901 0.8937 0.8867 16.0000 15.0000 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 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 1.0000 1.0000 1.0000 1.0000 1.0000 -0.3948 0.6679 -0.3400 -0.2747 -0.3312 -0.4016 -0.2656 0.1418 -0.0401 0.2362 -0.2578 -0.2277 -0.2081 -0.2583 0.4455 -0.2295 -0.1216 0.0617 0.0928 0.0811 0.1249 0.1029 0.0820 0.0799 0.0909 0.0766 0.0806 0.0787 0.0685 0.0822 0.1148 0.1019 0.0899 0.1205 0.1099 0.1063 0.1133 2.0405 5.4786 2.1116 2.1376 2.1028 2.0963 3.0992 3.8575 3.9227 3.7258 3.9125 3.9264 3.8895 3.9573 4.1695 3.9415 3.8790 1.0243 1.0240 0.9975 1.0458 1.0166 1.0084 1.0094 1.0113 1.0082 1.0094 1.0154 1.0100 1.0132 1.0379 1.0180 1.0031 1.0361 1.0044 0.9940 0.9909 2.0405 5.4786 2.1116 2.1376 2.1028 2.0963 3.0992 3.8575 3.9227 3.7258 3.9125 3.9264 3.8895 3.9573 4.1695 3.9415 3.8790 1.0243 1.0240 0.9975 1.0458 1.0166 1.0084 1.0094 1.0113 1.0082 1.0094 1.0154 1.0100 1.0132 1.0379 1.0180 1.0031 1.0361 1.0044 0.9940 0.9909 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 1.8775 1.0939 1.1544 1.1783 0.8659 0.8693 1.1688 0.9055 1.9195 0.9126 0.9804 0.9571 0.9616 1.0022 0.9554 0.9944 0.9941 1.7817 0.9610 0.9886 0.9863 0.9869 0.9928 0.9892 0.9853 0.9800 0.9892 0.9917 1.0588 0.9789 0.9614 0.9832 0.9884 0.9721 0.9798 0.9807 0 1 1 2 1 4 1 6 2 9 3 7 3 14 4 16 5 14 6 8 6 20 7 10 7 11 7 17 8 12 8 18 8 19 9 13 9 15 10 21 10 22 10 23 11 24 11 25 11 26 12 27 12 28 12 29 13 14 13 30 15 31 15 32 15 33 16 34 16 35 16 36 -0.016230281 -1488.528453199681 10.14189 -10.49073 -0.34884 5.57841 -4.21952 1.35889 0.58026 -1.27215 -0.69189 1.56428 3.97608