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 37 38 S P O O O N N N 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 H H H H 1 2 3 3 3 4 4 4 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 6 6 6 6 285.1747609999998 AuxInfo=1/0/N:12,13,17,18,19,9,10,16,14,15,11,7,8,6,4,5,3,2,1/E:(1,2)(4,5)(6,7)(15,16)/CRV:8.3,9.3,10.3,11.3,12.2,13.2,18.4,19.1/rA:39nS1P4OOONN2N2CCC3CCC3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;s6;s6;s6s7s8;s9;s10;s7;s3s8;s14s15;s14;s4;s5;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:2.2891,-.6554,-1.9735;2.3934,-.0972,-.1604;1.4182,1.1496,.3055;2.1924,-1.2398,.9221;3.7765,.5513,.3198;-2.3909,-1.2262,-.4725;-2.6001,1.0329,-.0665;-.4861,-.0333,-.0331;-3.8349,-1.3297,-.5674;-1.5671,-2.4169,-.6045;-1.8179,-.0417,-.182;-4.543,-1.4148,.7775;-1.2235,-3.0845,.7189;-2.0054,2.1964,.1601;.0757,1.1254,.1677;-.6272,2.3176,.2779;-2.9003,3.3909,.2628;2.032,-.9657,2.3096;4.406,1.5695,-.4463;-4.216,-.4734,-1.1234;-4.0552,-2.2179,-1.1615;-2.1104,-3.1144,-1.244;-.6477,-2.1562,-1.1285;-4.2185,-2.2827,1.3516;-4.3546,-.5203,1.3689;-5.6206,-1.4976,.6305;-2.1154,-3.4121,1.2534;-.5965,-3.9593,.5447;-.667,-2.4027,1.3599;-.1379,3.2635,.4533;-3.7339,3.1829,.9314;-2.3708,4.2706,.6221;-3.3246,3.6246,-.7139;2.1703,-1.9102,2.8299;1.0286,-.5923,2.5171;2.769,-.2513,2.6776;4.4859,1.2807,-1.4953;5.4028,1.7063,-.0339;3.8599,2.5116,-.375; 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 1155 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 162 Dim 891 ENuc 1915.6663013427 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 2.874e-05 Time for diagonalization 0.324 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.172 sec Total time needed 0.500 sec 16 15 8 8 8 7 7 7 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 1 1 1 1 285.1747609999998 AuxInfo=1/0/N:12,13,17,18,19,9,10,16,14,15,11,7,8,6,4,5,3,2,1/E:(1,2)(4,5)(6,7)(15,16)/CRV:8.3,9.3,10.3,11.3,12.2,13.2,18.4,19.1/rA:39nS1P4OOONN2N2CCC3CCC3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;s6;s6;s6s7s8;s9;s10;s7;s3s8;s14s15;s14;s4;s5;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:2.2891,-.6554,-1.9735;2.3934,-.0972,-.1604;1.4182,1.1496,.3055;2.1924,-1.2398,.9221;3.7765,.5513,.3198;-2.3909,-1.2262,-.4725;-2.6001,1.0329,-.0665;-.4861,-.0333,-.0331;-3.8349,-1.3297,-.5674;-1.5671,-2.4169,-.6044;-1.8179,-.0417,-.182;-4.543,-1.4148,.7775;-1.2235,-3.0845,.7189;-2.0054,2.1964,.1601;.0757,1.1254,.1677;-.6272,2.3176,.2779;-2.9003,3.3909,.2628;2.032,-.9657,2.3096;4.406,1.5695,-.4463;-4.216,-.4734,-1.1234;-4.0552,-2.2179,-1.1615;-2.1104,-3.1144,-1.244;-.6477,-2.1562,-1.1285;-4.2185,-2.2827,1.3516;-4.3546,-.5203,1.3689;-5.6206,-1.4976,.6305;-2.1154,-3.4121,1.2534;-.5965,-3.9593,.5447;-.667,-2.4027,1.3599;-.1379,3.2635,.4533;-3.7339,3.1829,.9314;-2.3708,4.2706,.6221;-3.3246,3.6246,-.7139;2.1703,-1.9102,2.8299;1.0286,-.5923,2.5171;2.769,-.2513,2.6776;4.4859,1.2807,-1.4953;5.4027,1.7063,-.0339;3.8599,2.5116,-.375; 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 4 285.1747609999998 AuxInfo=1/0/N:12,13,17,18,19,9,10,16,14,15,11,7,8,6,4,5,3,2,1/E:(1,2)(4,5)(6,7)(15,16)/CRV:8.3,9.3,10.3,11.3,12.2,13.2,18.4,19.1/rA:39nS1P4OOONN2N2CCC3CCC3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;s6;s6;s6s7s8;s9;s10;s7;s3s8;s14s15;s14;s4;s5;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:2.2891,-.6554,-1.9735;2.3934,-.0972,-.1604;1.4182,1.1496,.3055;2.1924,-1.2398,.9221;3.7765,.5513,.3198;-2.3909,-1.2262,-.4725;-2.6001,1.0329,-.0665;-.4861,-.0333,-.0331;-3.8349,-1.3297,-.5674;-1.5671,-2.4169,-.6045;-1.8179,-.0417,-.182;-4.543,-1.4148,.7775;-1.2235,-3.0845,.7189;-2.0054,2.1964,.1601;.0757,1.1254,.1677;-.6272,2.3176,.2779;-2.9003,3.3909,.2628;2.032,-.9657,2.3096;4.406,1.5695,-.4463;-4.216,-.4734,-1.1234;-4.0552,-2.2179,-1.1615;-2.1104,-3.1144,-1.244;-.6477,-2.1562,-1.1285;-4.2185,-2.2827,1.3516;-4.3546,-.5203,1.3689;-5.6206,-1.4976,.6305;-2.1154,-3.4121,1.2534;-.5965,-3.9593,.5447;-.667,-2.4027,1.3599;-.1379,3.2635,.4533;-3.7339,3.1829,.9314;-2.3708,4.2706,.6221;-3.3246,3.6246,-.7139;2.1703,-1.9102,2.8299;1.0286,-.5923,2.5171;2.769,-.2513,2.6776;4.4859,1.2807,-1.4953;5.4028,1.7063,-.0339;3.8599,2.5116,-.375; -1560.91077646 1915.66630134 -3476.57707780 -5951.20120286 2474.62412506 -3116.82685624 1555.91607979 2.00321013 80.999991986078 80.999991986078 161.999983972156 -114.797642418971 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2419.1111 -2103.3472 -524.8142 -524.4507 -524.3649 -392.9912 -392.1255 -391.9222 -282.7065 -282.3610 -281.3579 -281.2187 -281.2150 -280.3963 -280.3059 -279.5804 -279.5366 -279.2274 -279.1821 -217.6956 -184.5488 -162.0066 -161.8465 -161.8416 -134.3141 -134.2860 -134.2176 -33.5432 -32.2705 -31.6485 -30.6662 -28.5909 -27.4216 -24.9031 -24.1516 -23.9307 -23.1435 -22.8916 -22.3814 -22.0460 -21.1661 -20.7609 -20.2116 -18.8795 -18.6611 -17.8693 -17.4681 -16.9841 -16.5401 -16.1314 -15.9923 -15.6310 -15.5460 -15.3488 -15.3075 -15.0489 -14.7967 -14.6507 -14.3778 -14.3096 -13.9664 -13.5048 -13.3861 -13.2319 -12.9905 -12.9483 -12.8673 -12.3852 -12.2133 -12.1327 -11.9440 -11.8691 -11.6045 -11.2014 -11.1076 -10.5532 -10.3425 -9.5244 -9.1324 -8.9582 -8.0609 1.3793 2.0502 3.0376 3.3376 3.4343 3.4926 3.6786 3.7192 3.9546 4.1743 4.1967 4.4113 4.6693 4.7865 4.8986 5.0664 5.1304 5.1585 5.2964 5.3512 5.5643 5.7321 5.8522 5.9203 5.9823 6.1853 6.2317 6.2846 6.4453 6.6620 6.7604 6.9499 7.1065 7.3193 7.4008 7.4821 7.7390 7.7538 7.9578 8.0519 8.0969 8.2153 8.2923 8.4842 8.5920 8.7206 9.0153 9.1847 9.3624 9.4705 9.7161 9.7375 10.0121 10.2532 10.5062 10.5625 10.7021 10.7819 11.0091 11.1321 11.4003 11.5363 11.6461 11.7647 11.7921 12.0831 12.1056 12.1982 12.3899 12.5857 12.7286 12.8770 12.9529 13.0318 13.0979 13.1952 13.3825 13.4395 13.5066 13.7888 13.8537 13.9600 14.0246 14.1970 14.2628 14.4029 14.4682 14.6102 14.6767 14.8117 14.8526 14.9646 15.0406 15.1162 15.2139 15.4616 15.5244 15.6017 15.7734 15.8645 15.9930 16.1852 16.3066 16.4524 16.5877 16.7242 16.8513 16.9193 17.1439 17.3020 17.4299 17.6970 17.9284 18.1145 18.2996 18.3478 18.7195 18.7739 18.9673 19.2461 19.5318 19.5872 19.8012 20.0061 20.1301 20.4604 20.5367 20.6013 20.8277 20.9680 21.1099 21.1802 21.2385 21.7980 22.1588 22.2681 22.3999 22.5594 22.7166 22.9024 22.9935 23.1217 23.3827 23.4691 23.6108 23.9928 24.1170 24.2445 24.5469 24.6090 24.8213 24.9784 25.2144 25.5320 25.7782 25.8752 26.0419 26.1648 26.2893 26.6271 26.6693 26.8590 26.9504 27.2110 27.4789 27.5249 27.7074 27.8307 27.9719 28.2635 28.3436 28.4865 28.6530 28.7288 28.9325 29.1654 29.3665 29.4295 29.5053 29.6135 29.7495 29.8303 29.9726 30.3013 30.3732 30.8911 31.0049 31.0354 31.2020 31.4270 31.5037 31.5937 31.7511 32.0191 32.2930 32.3616 32.5193 32.6099 32.7914 33.1295 33.1619 33.3633 33.8017 33.9602 34.2435 34.3687 34.6374 34.8842 35.0521 35.1521 35.3882 35.4923 35.6981 35.7858 36.0004 36.2190 36.4368 36.7535 36.8773 37.0334 37.2231 37.4854 37.7135 38.0148 38.1204 38.3724 38.5815 38.7607 39.0663 39.3913 39.8641 39.9323 40.0137 40.0479 40.3293 40.6044 40.6466 40.7577 40.8565 41.0307 41.2173 41.3632 41.5246 41.5902 41.7548 42.0161 42.1769 42.3263 42.3735 42.6473 42.7632 42.9958 43.1486 43.1948 43.3392 43.3574 43.5501 43.6199 43.6962 43.8445 43.9519 44.0063 44.1868 44.3301 44.5807 44.6395 44.7118 44.9518 45.0797 45.3377 45.4140 45.5250 45.8183 45.9087 46.1572 46.3639 46.6367 46.7824 46.8188 46.8932 47.1326 47.6124 47.6812 47.8172 47.8586 48.4135 48.6900 49.0275 49.0358 49.2683 49.3636 49.5475 49.6920 50.0569 50.1486 50.4224 50.6040 50.8375 51.0257 51.4669 51.9134 52.0849 52.7336 52.8603 53.1873 53.5275 53.5523 53.9222 54.2632 54.4879 54.6816 54.9710 55.2274 55.7052 55.7487 56.1761 56.2459 56.5761 56.8715 57.1453 57.3054 57.6555 57.8067 58.0759 58.4169 58.6949 59.0075 59.3504 59.4455 59.8218 60.2001 60.7777 61.0353 61.2173 61.3584 61.5732 61.9540 62.4007 62.6510 63.0746 63.2062 63.6022 64.0341 64.2478 64.5098 65.1713 65.3238 65.6647 65.7353 65.9994 66.1734 66.6404 67.0916 67.2385 67.5880 67.8346 68.4898 68.9073 69.0270 69.2475 69.6832 69.7266 70.2734 70.4337 71.0494 71.4931 71.6246 71.6822 71.8728 72.0444 72.2242 72.3904 72.6246 72.7871 72.9562 73.2374 73.5035 74.0114 74.4754 74.8489 75.1653 75.3016 75.6153 75.6906 75.7655 76.0496 76.3077 76.6855 76.7536 76.9008 77.0936 77.2443 77.7060 77.7654 78.2013 78.5220 78.5844 78.6269 78.8806 79.0830 79.1320 79.5336 79.7033 79.9040 80.0253 80.2531 80.7383 80.8733 80.9611 81.1039 81.4068 81.4546 81.7086 81.8362 81.8933 81.9675 82.3805 82.4298 82.8118 82.8707 82.9431 83.0219 83.2112 83.4427 83.5976 84.0757 84.1524 84.3516 84.4798 84.5864 84.7776 84.8844 85.1760 85.3259 85.7396 85.8787 86.0854 86.1395 86.3940 86.6609 87.0896 87.2162 87.2917 87.4314 87.5167 87.8188 87.9268 88.0197 88.2396 88.3762 88.4565 88.7423 88.8685 89.1092 89.2167 89.2880 89.4718 89.6784 89.9648 90.1385 90.2484 90.6050 90.8783 91.3941 91.4307 91.7803 91.8854 92.0323 92.3022 92.4463 92.5895 92.7560 93.0031 93.2134 93.3364 93.4645 93.7407 93.8551 94.1912 94.3332 94.4595 94.6034 94.9387 95.1221 95.2720 95.5585 95.7357 96.1505 96.5545 97.0001 97.0718 97.4051 97.5344 97.5967 97.8963 98.2597 98.4088 98.5343 98.7143 98.9771 99.0808 99.2830 99.6301 100.0002 100.3789 100.4461 100.5166 100.6095 100.8071 100.9205 101.2144 101.3319 101.5728 101.6484 101.7928 101.9716 102.2440 102.3616 102.4270 102.6174 102.8390 103.0886 103.4302 103.6859 103.8857 104.2973 104.6913 105.0066 105.0634 105.4521 105.7460 106.0214 106.1566 106.3920 106.5322 106.8647 107.0826 107.3650 107.5739 107.6443 107.7272 107.9954 108.0874 108.1767 108.4494 108.7126 108.8256 108.9292 109.2782 109.6726 109.8145 110.0705 110.1818 110.4374 111.0771 111.2044 111.5633 111.8048 111.9714 112.1716 112.3086 112.4326 112.5767 112.8583 112.9207 113.0962 113.3358 113.4637 113.5818 113.8331 113.8477 114.3995 114.5390 114.5937 114.6891 114.9489 115.1785 115.3703 115.6337 115.7014 116.1950 116.3198 116.4569 116.6696 116.6934 117.0541 117.1167 117.5381 117.5888 117.7787 118.2277 118.2738 118.3767 118.4933 118.7561 118.9401 119.1558 119.4960 119.8499 120.2074 120.6173 121.0228 121.6089 121.8033 122.0972 122.3765 122.6777 122.8697 123.4686 123.7033 124.0150 124.2813 124.5921 124.8129 124.9362 125.1697 125.6214 125.7645 126.0730 126.4400 126.6431 126.9262 127.1532 127.7007 128.0935 128.5866 128.8750 129.4293 130.0163 130.3188 130.7525 130.8995 131.1357 131.8492 132.4275 132.5302 132.8411 133.0021 133.3816 133.6374 133.8991 134.4406 135.3492 135.6622 135.8086 136.1371 136.2772 136.4398 136.4892 136.7078 136.8193 136.9902 137.1389 137.2475 137.4405 137.5302 138.5447 138.7059 138.7586 139.0852 139.1280 139.2495 139.5274 140.2585 140.8323 141.1499 141.5686 141.6509 142.1125 142.1764 142.3102 142.8626 142.9383 143.2288 143.4125 143.9624 144.1747 144.2579 144.4970 144.8664 145.1962 145.6127 145.6850 145.9158 146.3042 146.5163 146.5578 146.7680 146.9783 147.1832 147.4051 147.5412 147.7651 147.9370 147.9496 148.1521 148.4219 148.5483 148.8641 148.9695 149.0002 149.2019 149.7527 149.8719 150.1493 150.3964 150.5528 150.9990 151.1825 151.2787 151.4037 151.7662 152.2841 152.3966 152.7055 152.8989 153.0616 153.1957 153.3629 153.8095 153.9023 154.3682 154.7291 154.9036 155.0770 155.2411 155.3151 155.4897 156.0596 156.3819 156.5491 156.8636 157.2613 157.6291 157.8543 158.3583 158.7408 159.1486 159.6822 160.1437 160.5554 160.9342 161.3095 162.0351 162.1458 163.2163 163.4246 163.9800 164.1796 164.7590 165.5577 166.7378 167.5831 168.1796 168.2589 168.9029 169.3403 170.5909 171.6994 173.2581 175.0884 178.0772 179.2558 180.4526 182.1609 182.6385 184.2757 184.5534 186.0070 186.7273 187.3452 187.8911 188.3349 190.0329 190.3127 190.8137 191.3048 192.0096 192.8548 196.6318 198.1013 198.2999 199.9875 201.8990 203.7805 216.9915 227.6335 231.6800 246.7562 248.2649 260.0487 442.4705 524.9945 627.9329 634.2239 640.4506 642.4092 642.6234 642.9391 643.4699 644.0231 645.9142 646.4210 648.1714 889.4017 895.9723 908.2887 1200.0537 1201.5089 1208.1470 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 37 38 S P O O O N N N 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 H H H H -0.358742 0.733470 -0.314192 -0.297615 -0.325856 -0.136044 -0.412789 -0.386636 -0.006341 -0.003530 0.409104 -0.259329 -0.259577 0.151087 0.339243 -0.261932 -0.238092 -0.141718 -0.123003 0.085239 0.073778 0.073514 0.091843 0.072393 0.092030 0.083812 0.078353 0.090136 0.079366 0.112565 0.097172 0.081812 0.098869 0.123952 0.099632 0.125377 0.107801 0.114207 0.110639 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 S P O O O N N N 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 H H H H 16.3587 14.2665 8.3142 8.2976 8.3259 7.1360 7.4128 7.3866 6.0063 6.0035 5.5909 6.2593 6.2596 5.8489 5.6608 6.2619 6.2381 6.1417 6.1230 0.9148 0.9262 0.9265 0.9082 0.9276 0.9080 0.9162 0.9216 0.9099 0.9206 0.8874 0.9028 0.9182 0.9011 0.8760 0.9004 0.8746 0.8922 0.8858 0.8894 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 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 -0.3587 0.7335 -0.3142 -0.2976 -0.3259 -0.1360 -0.4128 -0.3866 -0.0063 -0.0035 0.4091 -0.2593 -0.2596 0.1511 0.3392 -0.2619 -0.2381 -0.1417 -0.1230 0.0852 0.0738 0.0735 0.0918 0.0724 0.0920 0.0838 0.0784 0.0901 0.0794 0.1126 0.0972 0.0818 0.0989 0.1240 0.0996 0.1254 0.1078 0.1142 0.1106 2.0908 5.4794 2.1230 2.1166 2.1107 3.2052 2.9887 2.9226 3.8475 3.8563 4.0718 3.9129 3.9191 3.9413 4.0789 3.9470 3.9524 3.8789 3.8772 1.0243 1.0028 1.0041 1.0243 1.0062 1.0135 1.0112 1.0055 1.0119 1.0033 1.0145 1.0087 1.0081 1.0033 0.9875 0.9869 0.9979 1.0071 0.9902 0.9886 2.0908 5.4794 2.1230 2.1166 2.1107 3.2052 2.9887 2.9226 3.8475 3.8563 4.0718 3.9129 3.9191 3.9413 4.0789 3.9470 3.9524 3.8789 3.8772 1.0243 1.0028 1.0041 1.0243 1.0062 1.0135 1.0112 1.0055 1.0119 1.0033 1.0145 1.0087 1.0081 1.0033 0.9875 0.9869 0.9979 1.0071 0.9902 0.9886 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9629 0.9884 1.1985 1.1794 1.0535 0.8866 0.9005 0.9288 0.9260 1.2832 1.3361 1.4864 1.3302 1.4465 0.9329 0.9796 0.9990 0.9321 1.0029 0.9786 0.9939 0.9929 0.9930 0.9997 0.9906 0.9904 1.4061 0.9509 1.3958 0.9673 0.9867 1.0073 0.9729 0.9791 0.9763 0.9761 0.9712 0.9800 0.9803 0 1 1 2 1 3 1 4 2 14 3 17 4 18 5 8 5 9 5 10 6 10 6 13 7 10 7 14 8 11 8 19 8 20 9 12 9 21 9 22 11 23 11 24 11 25 12 26 12 27 12 28 13 15 13 16 14 15 15 29 16 30 16 31 16 32 17 33 17 34 17 35 18 36 18 37 18 38 -0.019537650 -1560.930314107726 -20.97304 20.66832 -0.30473 -4.02641 4.63641 0.61001 9.36003 -8.27672 1.08331 1.28005 3.25363