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:-1.2491,2.4774,-.8941;-1.8158,.7183,-.3978;-1.0741,-.5633,-1.0848;3.2594,.1752,.4579;-1.6087,.2808,1.1369;2.903,-1.9024,-.3048;-3.3868,.4144,-.7607;4.6079,-.1424,.828;-4.1211,-.7981,-.4439;.1896,-1.0271,-.8809;4.6327,-.8445,2.1749;5.363,1.1719,.85;-5.1889,-.5785,.6144;1.1579,-.2709,-.3468;2.504,-.7842,-.0849;.3126,-2.4451,-1.3404;-1.8243,1.2236,2.1762;5.042,-.8,.0703;-3.4152,-1.5559,-.1046;-4.5674,-1.1943,-1.3589;-3.8562,1.122,-1.3011;5.6629,-1.05,2.4682;4.104,-1.7957,2.1428;4.1833,-.22,2.9486;4.9624,1.8487,1.6059;5.3161,1.6735,-.1162;6.4124,.9928,1.0839;-4.7448,-.2365,1.549;-5.9201,.1653,.2962;-5.7267,-1.5053,.816;.974,.7634,-.0889;.4982,-3.1109,-.4978;1.1482,-2.5721,-2.0241;-.603,-2.7593,-1.8368;-1.2002,2.108,2.0429;-2.8701,1.5363,2.2236;-1.5593,.7299,3.1083; 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 1600.7353893876 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 5.069e-05 Time for diagonalization 0.271 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 0.415 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:-1.2491,2.4774,-.8941;-1.8158,.7183,-.3978;-1.0741,-.5633,-1.0848;3.2594,.1752,.4579;-1.6087,.2808,1.1369;2.903,-1.9024,-.3048;-3.3868,.4144,-.7607;4.6079,-.1424,.828;-4.1211,-.7981,-.4439;.1896,-1.0271,-.8809;4.6327,-.8445,2.1749;5.363,1.1719,.85;-5.1889,-.5785,.6144;1.1579,-.2709,-.3468;2.504,-.7842,-.0849;.3126,-2.4451,-1.3404;-1.8243,1.2236,2.1762;5.042,-.8,.0703;-3.4152,-1.5559,-.1046;-4.5674,-1.1943,-1.3589;-3.8562,1.122,-1.3011;5.6629,-1.05,2.4682;4.104,-1.7957,2.1428;4.1833,-.22,2.9486;4.9624,1.8487,1.6059;5.3161,1.6735,-.1162;6.4124,.9928,1.0839;-4.7448,-.2365,1.549;-5.9201,.1653,.2962;-5.7267,-1.5053,.816;.974,.7634,-.0889;.4982,-3.1109,-.4978;1.1482,-2.5721,-2.0241;-.603,-2.7593,-1.8368;-1.2002,2.108,2.0429;-2.8701,1.5363,2.2236;-1.5593,.7299,3.1083; 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:-1.2491,2.4774,-.8941;-1.8158,.7183,-.3978;-1.0741,-.5633,-1.0848;3.2594,.1752,.4579;-1.6087,.2808,1.1369;2.903,-1.9024,-.3048;-3.3868,.4144,-.7607;4.6079,-.1424,.828;-4.1211,-.7981,-.4439;.1896,-1.0271,-.8809;4.6327,-.8445,2.1749;5.363,1.1719,.85;-5.1889,-.5785,.6144;1.1579,-.2709,-.3468;2.504,-.7842,-.0849;.3126,-2.4451,-1.3404;-1.8243,1.2236,2.1762;5.042,-.8,.0703;-3.4152,-1.5559,-.1046;-4.5674,-1.1943,-1.3589;-3.8562,1.122,-1.3011;5.6629,-1.05,2.4682;4.104,-1.7957,2.1428;4.1833,-.22,2.9486;4.9624,1.8487,1.6059;5.3161,1.6735,-.1162;6.4124,.9928,1.0839;-4.7448,-.2365,1.549;-5.9201,.1653,.2962;-5.7267,-1.5053,.816;.974,.7634,-.0889;.4982,-3.1109,-.4978;1.1482,-2.5721,-2.0241;-.603,-2.7593,-1.8368;-1.2002,2.108,2.0429;-2.8701,1.5363,2.2236;-1.5593,.7299,3.1083; -1488.51138388 1600.73538939 -3089.24677327 -5226.61553414 2137.36876087 -2972.30872768 1483.79734380 2.00317701 75.000035845840 75.000035845840 150.000071691680 -107.360707430952 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 -2419.1758 -2103.1267 -524.7824 -524.4369 -524.1706 -522.4609 -393.0104 -282.8972 -282.1599 -281.3034 -281.1600 -281.0079 -279.7315 -279.5479 -279.4504 -279.3118 -279.2496 -217.7609 -184.3720 -162.0731 -161.9094 -161.9084 -134.1231 -134.0985 -134.0567 -33.1577 -33.0905 -31.9022 -30.5649 -28.5026 -25.2819 -24.7688 -24.1515 -23.1350 -22.6054 -22.3454 -21.9378 -20.7879 -20.3830 -19.9808 -18.2868 -17.9539 -17.3824 -16.9252 -16.4916 -16.3159 -15.8890 -15.6547 -15.5459 -15.2483 -15.0320 -14.9551 -14.6734 -14.4844 -14.1450 -13.7814 -13.6493 -13.3806 -13.2422 -13.2139 -13.1393 -13.0334 -12.6723 -12.4354 -12.3884 -12.2459 -11.8560 -11.5148 -11.3836 -10.5499 -10.3510 -9.9004 -9.2754 -9.1491 -8.9907 1.2753 2.6923 3.3172 3.3369 3.5623 3.5762 3.7764 3.8373 4.0057 4.3190 4.4660 4.6365 4.6941 4.7267 4.8468 4.9585 5.0551 5.1138 5.3122 5.3607 5.4534 5.6821 5.8701 5.9459 6.0670 6.2820 6.3270 6.5443 6.5546 6.6092 6.7531 6.8816 7.1912 7.2150 7.6086 7.7081 7.8245 7.9653 8.2233 8.4231 8.5061 8.5678 8.7447 8.9642 9.0543 9.1904 9.2311 9.3659 9.6339 9.8548 10.1324 10.2915 10.3015 10.5363 10.7792 10.8848 11.1951 11.3116 11.5225 11.5860 11.6416 11.8180 12.1098 12.1983 12.3909 12.6913 12.8532 12.9102 12.9680 13.3042 13.3307 13.5844 13.6314 13.6570 13.8613 13.8981 13.9571 14.1038 14.1623 14.2551 14.3057 14.4189 14.5357 14.5828 14.7168 14.8822 14.9085 14.9303 15.0499 15.2540 15.3055 15.3227 15.3871 15.5240 15.5848 15.7611 15.9230 16.0712 16.1054 16.5402 16.8984 17.1197 17.2119 17.2908 17.4398 17.8192 17.9556 18.2705 18.4845 18.5543 18.7451 18.8673 18.9741 19.3234 19.4611 19.5337 19.6824 19.7763 20.1667 20.2420 20.6864 20.8683 21.1396 21.3439 21.4455 21.8215 22.2219 22.2372 22.6935 23.0135 23.0968 23.2569 23.5421 23.8751 24.0953 24.3229 24.5912 24.6461 24.7154 25.0341 25.1186 25.3508 25.6437 25.7835 25.9200 26.1856 26.2728 26.5701 26.6672 26.7391 26.8638 27.1718 27.4484 27.6033 27.7526 27.9460 28.1255 28.1883 28.3457 28.5139 28.5223 28.6548 28.6795 28.9872 29.1151 29.2890 29.4480 29.5579 29.8226 29.8625 30.3619 30.4337 30.7344 30.8892 31.0869 31.1473 31.3741 31.5811 31.6535 31.8161 32.0470 32.2745 32.3982 32.4517 32.8448 32.8824 32.9860 33.2560 33.3143 33.5348 34.0519 34.2087 34.5910 34.6979 34.9658 35.2221 35.3565 35.5892 35.9792 36.1225 36.1500 36.4120 36.6169 36.9473 37.1159 37.2547 37.4448 37.8316 38.0932 38.1599 38.4888 38.7703 39.0207 39.0543 39.2258 39.5008 39.6093 40.0448 40.1451 40.3464 40.6590 40.7862 40.8983 40.9623 41.2360 41.3123 41.4833 41.6054 41.7836 41.8581 42.0078 42.0808 42.2225 42.3820 42.5634 42.6971 42.7759 42.8738 43.0342 43.2719 43.4477 43.5051 43.7284 43.7739 43.9478 44.0178 44.1723 44.4024 44.5455 44.6018 44.8203 44.9271 45.0218 45.1060 45.4471 45.6835 45.7485 45.9316 46.0387 46.2447 46.4765 46.6750 46.7347 46.9930 47.2484 47.6027 47.6428 47.9398 48.2860 48.8057 48.9709 49.1390 49.3104 49.7901 50.0795 50.4034 50.6090 51.1337 51.5355 51.6181 52.2317 52.5979 52.9281 53.4356 53.6111 53.9727 54.4758 54.7330 54.9579 55.1449 55.5193 55.5672 56.0852 56.5211 56.7844 57.1228 57.3023 57.7357 57.9314 58.1817 58.4379 58.5222 58.9632 59.4001 59.6022 60.0672 60.2103 60.3794 60.7802 61.2164 61.6204 61.8232 62.0129 62.2997 63.1147 63.1602 63.3239 63.4303 63.9264 64.2664 64.5332 64.7521 65.0970 65.5579 66.0996 66.3027 66.5785 67.0072 67.3812 67.7738 68.6626 68.9785 69.1645 69.7577 70.1124 70.4285 70.5848 70.7594 70.9575 71.2956 71.4029 71.6007 71.7853 72.0172 72.0898 72.2513 72.5630 73.0514 73.1331 73.4427 73.8981 74.1479 74.5026 74.5499 74.5902 74.9751 75.1618 75.6553 75.9115 76.3578 76.9311 77.0597 77.6042 77.6834 77.9669 78.3466 78.6637 78.7572 79.0819 79.1510 79.2835 79.3843 79.5354 79.7636 79.9224 79.9561 80.4340 80.5298 80.7126 80.8281 80.9507 81.2156 81.3309 81.5674 81.7401 82.1941 82.2377 82.4612 82.8072 82.9378 83.1706 83.2950 83.5243 83.6830 84.1030 84.2931 84.3682 84.5686 84.6989 84.7861 85.0009 85.1712 85.2766 85.4298 85.5841 85.8185 86.2617 86.3429 86.7562 86.9047 87.0460 87.3066 87.4603 87.5946 87.9629 88.1641 88.2334 88.4600 88.7614 88.9083 89.0789 89.1165 89.2879 89.4500 89.9042 90.2325 90.4098 90.6056 90.8990 91.0644 91.3217 91.7684 91.9200 92.3537 92.4668 92.6367 92.9663 93.0915 93.1848 93.3077 93.5791 93.8238 93.8963 94.2463 94.4742 94.7643 94.9263 95.1882 95.2596 95.6153 95.7538 95.9604 96.2492 96.8166 96.9211 97.1080 97.2064 97.4450 97.5817 97.6644 97.8745 98.1168 98.3532 98.6037 98.6657 98.8590 99.3073 99.4767 99.7509 99.8193 99.8784 100.1893 100.5278 100.7207 101.0451 101.2809 101.3447 101.3719 101.5668 101.8901 101.9642 102.2626 102.7034 102.9213 103.3307 103.6764 104.1844 104.4015 104.9548 105.1805 105.2749 105.5281 105.8322 105.9057 106.0168 106.1595 106.6674 106.8376 107.2286 107.5157 107.5501 107.7307 107.9238 108.0956 108.5610 108.7133 109.0467 109.2162 109.4735 109.6616 110.0705 110.1668 110.4343 110.5160 110.7257 111.2472 111.3424 111.5977 111.7398 111.8366 112.0376 112.1418 112.2172 112.5366 112.8348 112.9359 113.2145 113.5080 113.5864 113.7137 113.9557 114.2477 114.2653 114.3651 114.6585 114.9038 114.9826 115.0637 115.2963 115.4279 115.6503 115.7988 116.0564 116.2346 116.6847 117.1748 117.3347 117.4815 117.7970 118.0680 118.3409 118.6598 118.6764 119.2206 119.6635 120.0117 120.0590 120.6657 120.7312 121.0189 121.2676 121.5927 121.6649 122.1481 122.3629 122.9206 123.2321 123.2528 123.6476 123.8232 124.7701 125.0761 125.4678 125.5888 126.2120 126.3586 126.4799 126.9865 127.2196 127.8765 127.9355 128.2708 128.5401 128.9158 129.2337 130.1482 130.3130 130.4442 131.3009 131.7375 132.0733 132.1371 132.6494 132.8137 132.8790 133.2124 133.6062 134.2403 134.2892 134.3815 134.9302 135.1317 135.9130 136.1143 136.5730 136.6599 137.0678 137.1949 137.4634 137.7401 138.6570 138.8281 139.3638 139.5821 139.8945 140.1834 140.5505 141.1155 141.3763 142.0966 142.2056 142.4486 142.5493 143.4313 143.5354 143.6827 144.1712 144.4664 144.8811 145.2043 145.2187 145.4333 145.6065 145.9408 146.0671 146.6383 146.8193 146.9648 147.0569 147.2280 147.5475 147.8153 147.8332 148.0937 148.2531 148.4187 148.5501 148.8282 149.2356 149.2876 149.8653 150.0333 150.2850 150.4480 150.7832 151.2512 151.8430 152.0894 152.3681 152.5423 152.7296 152.9719 153.1812 153.5616 153.7046 153.8048 154.2396 154.5875 154.8605 154.9583 155.2228 155.5235 156.2202 156.2483 156.3530 156.7471 157.2033 157.4211 157.6400 158.2788 158.3736 158.5188 158.8045 158.9986 160.8099 161.5323 162.4007 162.6063 164.0134 165.7613 166.5635 166.8472 167.9604 169.0978 170.8456 171.2711 172.6480 173.0690 173.4246 175.0649 177.5578 177.9757 178.7862 179.3346 179.4751 180.9179 182.6511 183.9493 184.2796 186.3352 186.3446 186.6630 187.0827 187.4242 188.0702 188.7849 189.0640 190.1737 190.7075 191.5914 192.8349 193.7930 194.4344 196.9784 197.8269 198.8796 199.4246 200.8451 202.9351 206.0456 207.5779 216.5184 226.9504 229.1822 246.6720 247.7208 260.3486 447.5200 525.0006 623.1027 631.9235 637.0861 639.0626 642.4729 643.2069 645.6345 645.8311 648.4023 648.9458 895.9915 1199.9199 1201.4768 1206.0586 1213.1539 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 -0.376150 0.565444 -0.289970 -0.274358 -0.312724 -0.411370 -0.233929 0.148640 -0.026071 0.264638 -0.261373 -0.229089 -0.226574 -0.244683 0.405560 -0.220471 -0.119386 0.058854 0.078577 0.086987 0.144101 0.079891 0.102517 0.080853 0.080856 0.092485 0.074988 0.075449 0.075392 0.083189 0.089666 0.101576 0.106782 0.094172 0.118036 0.096968 0.120525 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 16.3762 14.4346 8.2900 8.2744 8.3127 8.4114 7.2339 5.8514 6.0261 5.7354 6.2614 6.2291 6.2266 6.2447 5.5944 6.2205 6.1194 0.9411 0.9214 0.9130 0.8559 0.9201 0.8975 0.9191 0.9191 0.9075 0.9250 0.9246 0.9246 0.9168 0.9103 0.8984 0.8932 0.9058 0.8820 0.9030 0.8795 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 -0.3762 0.5654 -0.2900 -0.2744 -0.3127 -0.4114 -0.2339 0.1486 -0.0261 0.2646 -0.2614 -0.2291 -0.2266 -0.2447 0.4056 -0.2205 -0.1194 0.0589 0.0786 0.0870 0.1441 0.0799 0.1025 0.0809 0.0809 0.0925 0.0750 0.0754 0.0754 0.0832 0.0897 0.1016 0.1068 0.0942 0.1180 0.0970 0.1205 2.0785 5.5418 2.1645 2.1385 2.0444 2.0926 3.0871 3.8539 3.9017 3.7793 3.9081 3.9282 3.9354 3.8256 4.2617 3.9371 3.8657 1.0245 1.0137 0.9975 1.0398 1.0092 1.0173 1.0086 1.0094 1.0116 1.0076 1.0053 1.0056 1.0125 1.0668 1.0070 1.0117 1.0126 1.0087 0.9913 0.9896 2.0785 5.5418 2.1645 2.1385 2.0444 2.0926 3.0871 3.8539 3.9017 3.7793 3.9081 3.9282 3.9354 3.8256 4.2617 3.9371 3.8657 1.0245 1.0137 0.9975 1.0398 1.0092 1.0173 1.0086 1.0094 1.0116 1.0076 1.0053 1.0056 1.0125 1.0668 1.0070 1.0117 1.0126 1.0087 0.9913 0.9896 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 1.9653 1.0656 1.1042 1.2288 1.0435 0.8755 1.1823 0.8939 1.9160 0.8822 0.9689 0.9537 0.9615 1.0026 0.9532 1.0008 0.9888 1.7263 0.9616 0.9869 0.9895 0.9866 0.9854 0.9927 0.9896 0.9893 0.9916 0.9931 1.0906 0.9832 0.9656 0.9751 1.0030 0.9750 0.9785 0.9794 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 -0.016422086 -1488.527805970778 4.81729 -6.06122 -1.24393 -7.22088 6.83552 -0.38536 12.13288 -11.32846 0.80443 1.53067 3.89066