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 S P O O O N N N C C 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 1 2 3 3 3 4 4 4 5 5 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 6 297.1854609999998 AuxInfo=1/0/N:18,19,11,12,20,16,17,14,15,13,9,10,8,7,6,4,5,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,19.4,20.1/rA:36nS1P4OOONN2N2C3C3CCC3C3C3C3C3CCC3HHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s6;;s6;s3s7s8;s4;s5;s6s8;s9;s9;s14;s15;s11;s12;s16s17;s11;s11;s12;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s16;s17;s20;/rC:2.4121,-.7434,-1.567;2.2975,-.3249,.2952;.7985,-.3779,.9444;3.0208,-1.3103,1.3114;2.8228,1.0843,.796;-2.2058,.597,-.1499;-1.4493,-.2775,.5316;-.1744,1.3435,-.3534;-3.6062,.4674,-.1983;-.253,.2172,.3745;3.0756,-2.7245,1.0768;3.69,1.9135,.0066;-1.4243,1.5572,-.6692;-4.2629,-.2218,.8122;-4.3195,1.0316,-1.2477;-5.6428,-.3287,.7734;-5.7011,.9294,-1.2657;4.4374,-3.1185,.5553;2.9071,2.9296,-.7897;-6.3679,.2507,-.2575;2.8656,-3.1945,2.0374;2.2954,-3.0336,.3774;4.3543,2.3968,.7227;4.3021,1.2977,-.6561;-1.7989,2.3926,-1.2382;-3.693,-.6682,1.6143;-3.8088,1.5281,-2.0622;5.2278,-2.8081,1.2381;4.4922,-4.2021,.4471;4.6227,-2.6725,-.421;2.2895,3.5511,-.1433;3.602,3.5769,-1.3265;2.2587,2.4422,-1.5148;-6.1539,-.8665,1.5604;-6.2547,1.3704,-2.0834;-7.4458,.1669,-.2793; 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 1160 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 164 Dim 866 ENuc 1876.3395022165 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 8.331e-06 Time for diagonalization 0.292 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.159 sec Total time needed 0.454 sec 16 15 8 8 8 7 7 7 6 6 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 1 297.1854609999998 AuxInfo=1/0/N:18,19,11,12,20,16,17,14,15,13,9,10,8,7,6,4,5,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,19.4,20.1/rA:36nS1P4OOONN2N2C3C3CCC3C3C3C3C3CCC3HHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s6;;s6;s3s7s8;s4;s5;s6s8;s9;s9;s14;s15;s11;s12;s16s17;s11;s11;s12;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s16;s17;s20;/rC:2.4121,-.7434,-1.567;2.2975,-.3249,.2952;.7985,-.3779,.9444;3.0208,-1.3103,1.3114;2.8228,1.0843,.796;-2.2058,.597,-.1499;-1.4493,-.2775,.5316;-.1744,1.3435,-.3534;-3.6062,.4674,-.1983;-.253,.2172,.3745;3.0756,-2.7245,1.0768;3.69,1.9135,.0066;-1.4243,1.5572,-.6692;-4.2629,-.2218,.8122;-4.3195,1.0316,-1.2477;-5.6428,-.3287,.7734;-5.7011,.9294,-1.2657;4.4374,-3.1185,.5553;2.9071,2.9296,-.7897;-6.3679,.2507,-.2575;2.8656,-3.1945,2.0374;2.2954,-3.0336,.3774;4.3543,2.3968,.7227;4.3021,1.2977,-.6561;-1.7989,2.3926,-1.2382;-3.693,-.6682,1.6143;-3.8088,1.5281,-2.0622;5.2278,-2.8081,1.2381;4.4922,-4.2021,.4471;4.6227,-2.6725,-.421;2.2895,3.5511,-.1433;3.602,3.5769,-1.3265;2.2587,2.4422,-1.5148;-6.1539,-.8665,1.5604;-6.2547,1.3704,-2.0834;-7.4458,.1669,-.2793; 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 4 297.1854609999998 AuxInfo=1/0/N:18,19,11,12,20,16,17,14,15,13,9,10,8,7,6,4,5,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,19.4,20.1/rA:36nS1P4OOONN2N2C3C3CCC3C3C3C3C3CCC3HHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s6;;s6;s3s7s8;s4;s5;s6s8;s9;s9;s14;s15;s11;s12;s16s17;s11;s11;s12;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s16;s17;s20;/rC:2.4121,-.7434,-1.567;2.2975,-.3249,.2952;.7985,-.3779,.9444;3.0208,-1.3103,1.3114;2.8228,1.0843,.796;-2.2058,.597,-.1499;-1.4493,-.2775,.5316;-.1744,1.3435,-.3534;-3.6062,.4674,-.1983;-.253,.2172,.3745;3.0756,-2.7245,1.0768;3.69,1.9135,.0066;-1.4243,1.5572,-.6692;-4.2629,-.2218,.8122;-4.3195,1.0316,-1.2477;-5.6428,-.3287,.7734;-5.7011,.9294,-1.2657;4.4374,-3.1185,.5553;2.9071,2.9296,-.7897;-6.3679,.2507,-.2575;2.8656,-3.1945,2.0374;2.2954,-3.0336,.3774;4.3543,2.3968,.7227;4.3021,1.2977,-.6561;-1.7989,2.3926,-1.2382;-3.693,-.6682,1.6143;-3.8088,1.5281,-2.0622;5.2278,-2.8081,1.2381;4.4922,-4.2021,.4471;4.6227,-2.6725,-.421;2.2895,3.5511,-.1433;3.602,3.5769,-1.3265;2.2587,2.4422,-1.5148;-6.1539,-.8665,1.5604;-6.2547,1.3704,-2.0834;-7.4458,.1669,-.2793; -1596.57736569 1876.33950222 -3472.91686790 -5919.87327223 2446.95640432 -3188.14826298 1591.57089729 2.00314561 82.000075518772 82.000075518772 164.000151037544 -117.730434134231 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2419.1289 -2103.2964 -524.7995 -524.2522 -524.2214 -395.3109 -393.1939 -392.5162 -282.7954 -281.8847 -281.5254 -281.2973 -281.2604 -280.3383 -280.2467 -280.1893 -280.1509 -280.1031 -279.3695 -279.1840 -217.7151 -184.5033 -162.0262 -161.8674 -161.8601 -134.2532 -134.2301 -134.1973 -33.9152 -33.0793 -32.0239 -31.5283 -28.6040 -27.2744 -26.2879 -24.4813 -24.1229 -23.8168 -23.7511 -22.9272 -21.3721 -21.2711 -20.5307 -20.1653 -19.8758 -19.5093 -18.7156 -18.0023 -17.3902 -17.0468 -16.8009 -16.4444 -16.3796 -16.0937 -15.6871 -15.5222 -15.0771 -14.9436 -14.7219 -14.6273 -14.4772 -13.9869 -13.5313 -13.4695 -13.1310 -13.1113 -12.9431 -12.8040 -12.5690 -12.3856 -12.0542 -11.7619 -11.5163 -11.4675 -11.3053 -11.0289 -10.6077 -10.1771 -9.8116 -9.2129 -9.0370 -8.8006 0.7823 1.2541 2.6061 3.1757 3.2351 3.4355 3.7058 3.7531 3.8159 4.0179 4.1551 4.3851 4.5530 4.5884 4.6480 4.7065 4.8765 4.9932 5.1756 5.3640 5.4187 5.5223 5.5999 5.8041 5.8969 6.0568 6.0929 6.1923 6.4848 6.6396 6.9890 7.1708 7.1939 7.3092 7.5721 7.6297 7.7015 7.8751 8.0488 8.1694 8.2666 8.2862 8.3744 8.4871 8.6095 8.6944 8.9449 9.0694 9.2616 9.4546 9.5491 9.6553 9.7875 9.9816 9.9925 10.0492 10.4200 10.4944 10.6351 10.8834 11.0581 11.2606 11.3924 11.6052 11.6820 11.8722 11.9730 12.1137 12.2950 12.4618 12.6205 12.7490 12.7740 12.8029 13.1076 13.1867 13.2382 13.4819 13.5080 13.5649 13.6366 13.7053 13.7641 13.8718 13.9570 14.2667 14.3694 14.5151 14.6595 14.7483 14.8132 15.0196 15.0976 15.1591 15.2968 15.3465 15.5141 15.5550 15.6635 15.7222 15.8293 15.9542 16.1486 16.2989 16.6098 16.6936 16.9505 17.0500 17.2503 17.4380 17.4888 17.7117 17.9029 18.0062 18.2684 18.3467 18.6907 18.7845 19.0429 19.2173 19.5583 19.8168 19.8473 20.0313 20.2159 20.2822 20.5098 20.6904 20.8155 21.0663 21.1758 21.2525 21.5153 21.7070 21.8957 21.9343 22.0848 22.2575 22.4446 22.6114 22.7847 23.0639 23.1892 23.2705 23.3266 23.4862 23.6487 23.8338 24.1191 24.4339 24.5951 24.7432 24.9297 25.0117 25.1009 25.3405 25.5413 25.8523 26.0331 26.2215 26.3968 26.7613 26.8712 27.0645 27.2495 27.5069 27.6283 27.7538 27.8193 28.0128 28.2212 28.3634 28.4266 28.5016 28.7086 28.7462 28.9475 29.0906 29.3963 29.6546 29.8259 29.9475 30.1466 30.2220 30.8380 30.9275 30.9805 31.3776 31.6144 31.9227 32.0452 32.1388 32.3913 32.6385 32.7035 32.9127 33.0294 33.3247 33.4464 33.5056 33.5963 33.9660 34.1519 34.5975 34.7621 34.8007 34.9640 35.0467 35.1673 35.3425 35.4349 35.5677 36.0099 36.1604 36.4417 36.8514 37.1354 37.3856 37.4663 37.6577 37.7397 37.9519 38.1503 38.3303 38.6957 38.8658 39.0359 39.2759 39.3724 39.5533 39.7533 40.0040 40.1768 40.3326 40.6268 40.6958 40.8841 41.0246 41.2261 41.3832 41.4475 41.5164 41.6911 41.8991 42.0040 42.1049 42.2182 42.3777 42.5164 42.7671 42.9045 42.9755 43.0530 43.3629 43.4177 43.6435 43.9427 44.1218 44.1924 44.4673 44.5853 44.7315 44.9113 45.0567 45.2190 45.2516 45.4212 45.6078 45.7975 45.8365 45.9589 46.0300 46.5274 46.6850 46.7533 46.9294 47.1199 47.4192 47.6384 47.6713 48.0102 48.1726 48.3727 48.5972 48.8955 49.1943 49.2588 49.3728 49.9190 50.1857 50.6807 50.7934 51.0537 51.2733 51.5745 51.6963 51.7461 51.8610 52.4584 52.6221 52.9600 53.1511 53.5121 53.7821 54.1069 54.4972 54.6943 55.0459 55.4281 55.5172 55.9627 55.9984 56.3487 56.5648 56.7445 56.9855 57.2581 57.4624 57.7988 57.9293 58.3727 58.6460 58.7554 58.9307 59.1411 59.2949 59.5609 59.7509 60.3119 60.4207 61.1030 61.2567 61.6570 61.8883 62.2934 62.9847 63.1817 63.4322 63.7059 63.9844 64.5840 64.7422 65.0701 65.1114 65.2346 65.5224 65.8499 66.0917 66.4503 66.9235 67.0157 67.0696 67.5063 67.6058 67.9248 67.9778 68.2211 69.0368 69.4477 70.3347 70.4808 70.7602 70.9582 71.1357 71.3827 71.6211 71.7189 72.0413 72.2293 72.6294 72.8561 72.9756 73.6651 74.0125 74.1301 74.2493 74.9770 75.0499 75.1223 75.2974 75.4919 75.9833 76.1098 76.4635 76.5628 77.0224 77.2942 77.3993 77.4783 77.8868 78.0917 78.3262 78.4538 78.8436 78.9552 79.2414 79.4451 79.5990 79.6997 80.0464 80.4195 80.6956 80.7568 80.9887 81.1740 81.4809 81.5944 81.7465 81.8102 82.1891 82.3838 82.6250 82.9475 83.1036 83.4072 83.5693 83.7671 83.8993 84.0342 84.1519 84.2987 84.5595 84.5994 84.9573 85.1054 85.1420 85.4968 85.6035 85.7247 85.9152 86.0401 86.2253 86.4758 86.6084 86.7726 86.8390 87.0907 87.1155 87.2902 87.4088 87.5480 87.7020 87.7988 88.0716 88.2208 88.2383 88.4978 88.7201 88.7948 89.1546 89.2438 89.5420 89.6714 89.7943 89.9595 90.3323 90.4931 90.7161 90.9509 91.0140 91.5390 91.7380 92.0927 92.3560 92.6796 92.7073 92.9180 93.1224 93.1813 93.4898 93.6734 93.7397 94.0125 94.1548 94.4090 94.4722 94.6695 94.8003 95.2277 95.3436 95.7202 96.1276 96.6946 96.8459 97.2540 97.4052 97.6713 97.6941 97.7894 97.9354 97.9593 98.4700 98.6600 98.9511 99.0140 99.4740 99.6644 100.2336 100.5740 100.7335 100.8158 101.0273 101.1945 101.2674 101.5226 101.6439 101.7681 101.9784 102.1128 102.7602 103.0547 103.2185 103.4167 103.7833 104.3817 104.5541 104.7144 105.1562 105.1795 105.4643 105.5908 105.7074 105.8300 106.0735 106.2936 106.4073 106.5042 106.6387 106.9545 107.0818 107.1398 107.3619 107.4084 107.4899 107.5645 107.9884 108.1105 108.2939 108.3957 108.6751 108.9439 109.1100 109.7683 109.8264 109.8667 110.5522 110.8056 110.9189 111.1279 111.2263 111.3166 111.4083 111.8396 112.0734 112.6072 112.9882 113.2723 113.4948 113.5718 113.8206 113.8976 114.2092 114.4417 114.5427 114.6701 114.7143 114.7924 115.3209 115.6275 116.0040 116.3534 116.7455 117.2974 117.5732 117.9230 118.0181 118.0749 118.5192 118.6506 118.8622 118.8923 119.1051 119.5293 119.8193 119.9256 120.0027 120.3314 120.8537 121.1954 121.3754 122.0127 122.2884 122.5197 122.7528 122.9297 123.0882 123.5726 124.2167 125.2719 126.0668 126.1001 126.4224 126.9186 127.0851 127.6578 127.8960 128.0288 128.1127 128.5196 128.5993 128.6931 129.2100 129.3036 129.5769 129.7042 130.1567 130.7473 131.1116 131.6906 132.0378 132.1591 132.7371 132.9252 133.1357 133.2738 133.4153 133.5404 133.6616 134.5061 134.5523 134.6242 134.7749 134.9622 135.1150 135.6478 136.0893 136.3244 136.3965 137.2304 137.7122 137.7551 138.0332 138.2147 138.4979 138.7998 139.3994 140.3411 140.8538 141.1792 141.3253 141.5582 141.6724 142.2547 142.7659 142.8756 143.1425 143.3721 143.5040 143.6353 143.7799 143.9659 144.1304 144.4713 144.5646 144.8161 145.5168 146.0421 146.2812 146.3502 146.8764 147.2228 147.4705 147.5430 147.6421 147.7797 147.9166 148.1141 148.2024 148.2796 148.3489 148.7251 149.1366 149.6874 150.2356 150.3255 150.5314 150.6397 150.6995 150.8775 151.4541 151.8351 151.9774 152.4561 152.9061 153.4939 153.7285 153.7962 154.1651 154.4824 154.6976 155.0994 155.5304 156.0096 156.5716 156.7959 156.9508 157.2493 157.4139 157.9675 158.1058 158.6305 159.3348 159.8138 160.7734 161.1880 162.0150 162.4072 162.9919 163.3887 164.3240 166.2752 166.7417 167.9351 168.3117 168.4800 169.3355 171.1711 171.4126 173.2425 173.6535 174.0365 175.3557 177.8148 179.4662 180.4222 182.1690 182.5063 182.8092 184.6937 185.6044 187.4199 187.6117 187.7298 188.1978 188.6302 189.2981 190.1844 190.4766 191.7889 192.0006 193.5550 195.7978 196.6391 197.7433 198.9368 200.3438 202.2095 203.4142 216.5216 227.9733 232.2616 247.4962 248.9769 259.1850 443.1894 524.4617 619.8291 632.7382 634.3667 635.2253 636.6255 636.7658 637.0928 639.6366 646.3362 647.1048 647.9157 658.0662 881.3948 885.2926 902.5610 1203.2775 1204.0438 1205.7169 -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 S P O O O N N N C C 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 -0.396643 0.730007 -0.293374 -0.315885 -0.308473 0.130511 -0.292586 -0.361397 0.148771 0.326025 0.022554 0.029213 0.079016 -0.159978 -0.192034 -0.091529 -0.107295 -0.224704 -0.218623 -0.137797 0.093932 0.082329 0.094205 0.078682 0.139131 0.137693 0.120328 0.084560 0.079414 0.082463 0.082690 0.083966 0.086384 0.130118 0.128755 0.129574 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 S P O O O N N N C C 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 16.3966 14.2700 8.2934 8.3159 8.3085 6.8695 7.2926 7.3614 5.8512 5.6740 5.9774 5.9708 5.9210 6.1600 6.1920 6.0915 6.1073 6.2247 6.2186 6.1378 0.9061 0.9177 0.9058 0.9213 0.8609 0.8623 0.8797 0.9154 0.9206 0.9175 0.9173 0.9160 0.9136 0.8699 0.8712 0.8704 16.0000 15.0000 8.0000 8.0000 8.0000 7.0000 7.0000 7.0000 6.0000 6.0000 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 -0.3966 0.7300 -0.2934 -0.3159 -0.3085 0.1305 -0.2926 -0.3614 0.1488 0.3260 0.0226 0.0292 0.0790 -0.1600 -0.1920 -0.0915 -0.1073 -0.2247 -0.2186 -0.1378 0.0939 0.0823 0.0942 0.0787 0.1391 0.1377 0.1203 0.0846 0.0794 0.0825 0.0827 0.0840 0.0864 0.1301 0.1288 0.1296 2.0161 5.5037 2.1776 2.1371 2.1359 3.3867 2.8418 3.0457 3.8144 4.2241 3.9067 3.8896 4.0765 4.0155 4.0353 3.9489 3.9841 3.9152 3.8954 3.9770 0.9957 1.0115 0.9942 1.0168 0.9972 1.0321 1.0111 1.0046 1.0117 1.0240 1.0094 1.0114 1.0241 1.0001 1.0009 0.9993 2.0161 5.5037 2.1776 2.1371 2.1359 3.3867 2.8418 3.0457 3.8144 4.2241 3.9067 3.8896 4.0765 4.0155 4.0353 3.9489 3.9841 3.9152 3.8954 3.9770 0.9957 1.0115 0.9942 1.0168 0.9972 1.0321 1.0111 1.0046 1.0117 1.0240 1.0094 1.0114 1.0241 1.0001 1.0009 0.9993 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 1.8245 1.0493 1.2246 1.2183 1.1029 0.8664 0.8756 0.9885 0.9892 1.3026 1.6471 0.1090 1.3280 1.6156 1.3997 1.3715 0.9749 0.9824 0.9852 0.9720 0.9824 0.9920 0.9595 1.4613 0.9476 1.4709 0.9597 1.4254 0.9736 1.4344 0.9714 0.9880 0.9871 0.9790 0.9854 0.9850 0.9799 0.9746 0 1 1 2 1 3 1 4 2 9 3 10 4 11 5 6 5 8 5 12 6 9 6 12 7 9 7 12 8 13 8 14 10 17 10 20 10 21 11 18 11 22 11 23 12 24 13 15 13 25 14 16 14 26 15 19 15 33 16 19 16 34 17 27 17 28 17 29 18 30 18 31 18 32 19 35 -0.015110095 -1596.592475780848 4.73384 -5.63935 -0.90551 0.79233 -0.32492 0.46741 -1.63224 1.59168 -0.04056 1.01984 2.59223