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 39 40 S P O O O N C 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 H H H H H H 1 2 3 3 3 4 5 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 6 6 6 6 6 6 281.1827609999998 AuxInfo=1/0/N:18,8,9,17,19,13,14,16,12,7,11,10,15,6,5,4,3,2,1/E:(2,3)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,15.1,18.4/rA:41nSP4OOO1NCCCC3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s6;s7;s7;s3;;s10s11;s4;s10;s1s11;s14s15;s11;s13;s1;s7;s6;s8;s8;s8;s9;s9;s9;s12;s13;s13;s14;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:-4.441,-1.3443,.6529;2.0804,.7823,.0606;.7062,1.2206,-.7223;3.1246,1.5288,-.8853;2.0789,1.1163,1.4957;2.3281,-.8018,-.2788;2.337,-1.8706,.7161;3.5011,-2.8117,.4409;1.0045,-2.6083,.7538;-.4849,.6435,-.3747;-2.3421,-.7501,-1.0557;-1.1269,-.1341,-1.3274;3.2348,2.9579,-.8735;-1.044,.8245,.8809;-2.9108,-.5645,.2106;-2.2557,.213,1.1584;-3.0008,-1.5985,-2.1017;4.2388,3.4281,.1547;-5.6204,-.1251,.0131;2.4987,-1.392,1.6827;2.3195,-1.0982,-1.2432;3.5562,-3.5912,1.2009;3.3884,-3.3086,-.526;4.4477,-2.2726,.436;.7842,-3.0726,-.2099;.1852,-1.9304,.9924;1.0185,-3.3979,1.5062;-.6651,-.2582,-2.2994;3.5505,3.2355,-1.8796;2.2603,3.4233,-.7032;-.5412,1.4238,1.6267;-2.7045,.3376,2.135;-2.373,-1.6847,-2.9873;-3.2056,-2.6009,-1.7279;-3.9576,-1.1805,-2.4172;4.3457,4.5117,.093;3.9185,3.1743,1.1637;5.2186,2.9845,-.0202;-6.619,-.4863,.2545;-5.5434,-.0168,-1.067;-5.475,.8438,.4856; 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 1177 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 162 Dim 919 ENuc 1837.2675856545 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 5.492e-06 Time for diagonalization 0.377 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.193 sec Total time needed 0.580 sec 16 15 8 8 8 7 6 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 1 1 1 1 1 1 281.1827609999998 AuxInfo=1/0/N:18,8,9,17,19,13,14,16,12,7,11,10,15,6,5,4,3,2,1/E:(2,3)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,15.1,18.4/rA:41nSP4OOO1NCCCC3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s6;s7;s7;s3;;s10s11;s4;s10;s1s11;s14s15;s11;s13;s1;s7;s6;s8;s8;s8;s9;s9;s9;s12;s13;s13;s14;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:-4.441,-1.3443,.6529;2.0804,.7823,.0606;.7062,1.2206,-.7223;3.1246,1.5288,-.8853;2.0789,1.1163,1.4957;2.3281,-.8018,-.2788;2.337,-1.8706,.7161;3.5011,-2.8117,.4409;1.0045,-2.6083,.7538;-.4849,.6435,-.3747;-2.3421,-.7501,-1.0557;-1.1269,-.1341,-1.3274;3.2348,2.9579,-.8735;-1.044,.8245,.8809;-2.9108,-.5645,.2106;-2.2557,.213,1.1584;-3.0008,-1.5985,-2.1017;4.2388,3.4281,.1547;-5.6204,-.1251,.0131;2.4987,-1.392,1.6827;2.3195,-1.0982,-1.2432;3.5562,-3.5912,1.2009;3.3884,-3.3086,-.526;4.4477,-2.2726,.436;.7842,-3.0726,-.2099;.1852,-1.9304,.9924;1.0185,-3.3979,1.5062;-.6651,-.2582,-2.2994;3.5505,3.2355,-1.8796;2.2603,3.4233,-.7032;-.5412,1.4238,1.6267;-2.7045,.3376,2.135;-2.373,-1.6847,-2.9873;-3.2056,-2.6009,-1.7279;-3.9576,-1.1805,-2.4172;4.3457,4.5117,.093;3.9185,3.1743,1.1637;5.2186,2.9845,-.0202;-6.619,-.4863,.2545;-5.5434,-.0168,-1.067;-5.475,.8438,.4856; 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 4 281.1827609999998 AuxInfo=1/0/N:18,8,9,17,19,13,14,16,12,7,11,10,15,6,5,4,3,2,1/E:(2,3)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,15.1,18.4/rA:41nSP4OOO1NCCCC3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s6;s7;s7;s3;;s10s11;s4;s10;s1s11;s14s15;s11;s13;s1;s7;s6;s8;s8;s8;s9;s9;s9;s12;s13;s13;s14;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:-4.441,-1.3443,.6529;2.0804,.7823,.0606;.7062,1.2206,-.7223;3.1246,1.5288,-.8853;2.0789,1.1163,1.4957;2.3281,-.8018,-.2788;2.337,-1.8706,.7161;3.5011,-2.8117,.4409;1.0045,-2.6083,.7538;-.4849,.6435,-.3747;-2.3421,-.7501,-1.0557;-1.1269,-.1341,-1.3274;3.2348,2.9579,-.8735;-1.044,.8245,.8809;-2.9108,-.5645,.2106;-2.2557,.213,1.1584;-3.0008,-1.5985,-2.1017;4.2388,3.4281,.1547;-5.6204,-.1251,.0131;2.4987,-1.392,1.6827;2.3195,-1.0982,-1.2432;3.5562,-3.5912,1.2009;3.3884,-3.3086,-.526;4.4477,-2.2726,.436;.7842,-3.0726,-.2099;.1852,-1.9304,.9924;1.0185,-3.3979,1.5062;-.6651,-.2582,-2.2994;3.5505,3.2355,-1.8796;2.2603,3.4233,-.7032;-.5412,1.4238,1.6267;-2.7045,.3376,2.135;-2.373,-1.6847,-2.9873;-3.2056,-2.6009,-1.7279;-3.9576,-1.1805,-2.4172;4.3457,4.5117,.093;3.9185,3.1743,1.1637;5.2186,2.9845,-.0202;-6.619,-.4863,.2545;-5.5434,-.0168,-1.067;-5.475,.8438,.4856; -1528.82868400 1837.26758565 -3366.09626965 -5750.08986985 2383.99360019 -3052.60061350 1523.77192950 2.00331858 80.999951486109 80.999951486109 161.999902972217 -113.005771893718 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2420.1936 -2102.5541 -524.3001 -524.1138 -522.0392 -392.6782 -281.5990 -281.3249 -280.7984 -280.4153 -280.3199 -280.2456 -279.9449 -279.7956 -279.7107 -279.5931 -279.4165 -279.3410 -279.2558 -218.7056 -183.7957 -163.0358 -162.9342 -162.7735 -133.5565 -133.5337 -133.4722 -32.8595 -31.6225 -29.4341 -28.0195 -27.0138 -24.8957 -24.4260 -24.3362 -23.7908 -23.2072 -22.0611 -21.9352 -21.0347 -20.4826 -19.6599 -19.4944 -19.1951 -18.3429 -17.5362 -16.9648 -16.3665 -16.0031 -15.8436 -15.5537 -15.2598 -14.9457 -14.7333 -14.6753 -14.4254 -14.2848 -14.1297 -14.1114 -13.9905 -13.7790 -13.4683 -13.2717 -13.2006 -13.0007 -12.9560 -12.8039 -12.5255 -12.3279 -12.0271 -11.9501 -11.8117 -11.7053 -11.5044 -11.1060 -10.7066 -10.4621 -9.6941 -9.3287 -8.8728 -8.6229 1.3271 1.5670 2.7464 3.1804 3.3980 3.5424 3.6024 3.8360 4.2275 4.3228 4.4822 4.5413 4.6083 4.6852 4.8834 4.9138 4.9684 5.0746 5.2014 5.2827 5.4052 5.5510 5.6652 5.8866 5.9139 6.0051 6.1143 6.1670 6.2423 6.4076 6.4982 6.6444 6.7629 6.8747 7.0164 7.1576 7.3116 7.5432 7.6147 7.6898 7.9030 8.0199 8.1855 8.3091 8.4125 8.6707 8.6819 8.8387 8.9706 9.0125 9.1695 9.3493 9.4035 9.4942 9.7966 9.8423 10.0897 10.2969 10.3947 10.5970 10.7948 11.0556 11.1480 11.2619 11.4207 11.5683 11.6597 11.7399 11.9927 12.0525 12.1583 12.4166 12.5606 12.7776 12.8597 12.9402 13.0587 13.1548 13.2290 13.3742 13.4455 13.5591 13.7469 13.9159 13.9491 14.0216 14.0633 14.1475 14.2832 14.3286 14.5328 14.6222 14.6768 14.7448 14.8025 14.9160 14.9428 15.1239 15.1800 15.2626 15.3591 15.5284 15.6395 15.7330 15.7470 15.9099 16.0900 16.2997 16.4049 16.5427 16.6161 16.7538 17.0802 17.1725 17.2883 17.4959 17.5253 17.7417 17.8906 18.2621 18.3693 18.5821 18.7409 18.7598 18.9705 19.2995 19.4545 19.6639 19.8661 19.9517 20.1828 20.5161 20.6639 20.9071 21.2465 21.2888 21.4337 21.5916 21.7285 21.9257 22.2825 22.4037 22.6027 22.7688 22.9390 23.0743 23.1647 23.2864 23.3978 23.5817 23.8349 24.0237 24.1993 24.4602 24.5668 24.6785 25.0771 25.1965 25.3134 25.3869 25.7489 25.8950 26.0619 26.2659 26.4327 26.5672 26.7161 26.7957 26.9542 27.1128 27.2724 27.4766 27.7758 27.8314 27.9073 28.0470 28.1940 28.2676 28.4018 28.4901 28.6014 28.8292 28.8629 29.1210 29.2338 29.4623 29.6707 29.9134 30.0344 30.1404 30.3692 30.6059 30.8053 31.0275 31.1063 31.2032 31.4024 31.6395 31.7457 31.9009 32.0010 32.3472 32.3890 32.6014 32.7080 32.9369 32.9492 33.0389 33.4368 33.5233 33.7178 33.7596 33.9697 34.0089 34.1939 34.5758 34.6926 34.8515 35.0412 35.2821 35.5459 35.7326 35.7881 36.1666 36.2762 36.4549 36.7046 36.7635 36.9255 37.0437 37.1996 37.3705 37.5068 37.6490 37.7800 38.1542 38.2431 38.4450 38.6602 38.9622 39.2273 39.3485 39.6015 39.7586 39.8797 40.1211 40.2380 40.3862 40.5144 40.6772 40.8553 40.8800 41.0916 41.1497 41.3039 41.4518 41.4972 41.5732 41.7885 41.9283 42.0964 42.1450 42.3310 42.3914 42.5819 42.6701 42.7599 43.0515 43.0997 43.2867 43.3609 43.5955 43.6970 43.9510 44.0587 44.2452 44.4000 44.5859 44.7721 44.8827 44.9876 45.1201 45.3560 45.4615 45.6394 45.7571 45.8082 46.0020 46.0742 46.1638 46.5290 46.7448 46.8668 47.0760 47.1685 47.4746 47.7277 47.9872 48.0522 48.2828 48.5428 48.6496 48.9613 49.3426 49.4502 49.7517 50.2424 50.4085 50.6026 50.6972 51.1370 51.2750 51.4262 52.2707 52.6011 52.7764 52.9597 53.2927 53.4175 53.7769 54.1995 54.4907 54.5874 55.1753 55.3583 55.4767 55.7554 56.0158 56.2130 56.6513 56.9292 57.1005 57.2077 57.3495 57.7306 57.9041 58.4353 58.8233 58.9662 59.1540 59.4773 59.6102 59.8285 60.2627 60.3131 60.7639 61.1434 61.6306 61.9477 62.1926 62.2719 62.9135 63.2631 63.3413 63.5634 63.7961 64.0206 64.2790 64.6458 64.8459 65.1568 65.3525 65.6843 65.9010 66.0644 66.4511 66.7405 66.8764 67.2136 68.0442 68.1855 68.7724 68.9627 69.5611 69.8244 69.8658 70.3376 70.8022 71.0640 71.0982 71.2635 71.5839 71.7249 71.8149 71.9297 71.9449 72.4819 72.6937 72.7906 73.2020 73.4702 73.7543 73.9461 74.1466 74.5769 74.9194 75.3962 75.8053 75.9385 76.2778 76.4816 76.7077 76.9686 77.2060 77.4907 77.6126 77.9230 78.2445 78.6066 78.7788 78.8883 78.9949 79.0923 79.1734 79.5003 79.6099 79.9008 80.1174 80.2679 80.4105 80.5417 80.6408 80.7288 81.1387 81.2099 81.3845 81.4685 81.7522 81.9962 82.1082 82.2346 82.4515 82.5669 82.7081 83.0044 83.2099 83.2728 83.4442 83.5352 83.8286 83.8886 84.1561 84.2733 84.4336 84.4912 84.6655 84.7482 84.7911 85.0497 85.1999 85.4182 85.5976 85.9290 86.0683 86.1610 86.3252 86.3766 86.5910 86.7038 86.9155 87.0142 87.2534 87.5615 87.6365 87.7587 87.9273 88.0532 88.4704 88.4793 88.6327 88.8721 89.1230 89.2938 89.3737 89.4675 89.7941 89.8404 90.1746 90.3948 90.4918 90.7237 90.7648 90.9411 91.1454 91.3322 91.5657 91.6782 91.8510 92.3109 92.5998 92.6542 92.8485 93.0132 93.1961 93.3416 93.7299 93.8450 93.8981 93.9770 94.0778 94.2227 94.5805 94.6424 94.8008 95.1585 95.2222 95.3514 95.7729 96.3079 96.4150 96.7724 96.9019 97.0274 97.1671 97.3137 97.5909 97.8106 97.8497 98.0862 98.3043 98.3754 98.6563 98.7205 99.0140 99.0826 99.1802 99.3859 99.4660 99.6179 99.7677 99.8646 100.0898 100.1152 100.3695 100.4661 100.8489 101.0505 101.2291 101.3159 101.4458 101.8862 102.0868 102.4246 102.4840 103.0007 103.2346 103.4871 103.6624 103.9001 104.1600 104.4098 104.6692 104.7902 104.9327 105.1885 105.4696 105.6619 105.8021 106.0157 106.2971 106.4806 106.6847 107.1750 107.2509 107.3236 107.5481 107.8944 107.9820 108.1928 108.3443 108.3809 108.6832 108.9079 109.1474 109.2412 109.6756 109.8232 110.0239 110.2921 110.3245 110.5634 110.7723 110.8699 111.1236 111.4995 111.5116 111.6840 111.7292 112.0142 112.3133 112.6009 112.6696 112.7511 113.0832 113.2010 113.2789 113.5480 113.6225 113.6848 113.7872 114.0757 114.1629 114.3450 114.4487 114.6306 114.6566 114.7856 115.0230 115.0786 115.1878 115.5187 115.6259 115.9264 116.0771 116.1895 116.3700 116.5471 116.7557 117.1610 117.4270 117.5836 117.7883 117.9712 118.4940 118.7906 118.9864 119.1179 119.2648 119.4033 119.6118 119.7083 119.8134 120.1339 120.2250 120.5384 120.6953 121.0670 121.2613 121.4143 121.6194 121.9616 122.1673 122.1924 122.5718 122.6316 122.8574 124.1429 124.4028 124.8351 125.2189 125.2996 125.5381 126.1356 126.2628 126.4152 126.8367 126.9958 127.1736 127.3334 127.3904 127.9602 128.2143 128.3300 128.8545 129.3279 129.7126 129.7451 130.4854 130.7282 131.2719 131.6068 131.7444 132.3039 132.4638 132.5664 132.9966 133.2763 133.3944 133.5706 133.6040 134.1184 134.3196 134.6566 134.8987 135.2076 135.5138 135.9237 136.1944 136.4127 136.5135 136.8214 137.4673 137.8027 137.9492 138.6834 139.2722 140.5095 140.7831 140.9630 141.2588 141.3342 141.6418 141.7885 141.9161 142.0682 142.3420 142.4823 142.8307 143.0152 143.1764 143.3135 143.5494 143.8325 144.0139 144.2341 144.3644 144.6463 145.2033 145.4006 145.6968 145.9091 146.2731 146.5890 146.8425 147.2557 147.3582 147.4405 147.5857 147.7585 147.8170 147.9839 148.1502 148.1994 148.2347 148.5945 148.7641 148.8103 148.8462 149.2724 149.5265 149.6291 149.8099 150.4156 150.5710 150.8298 151.1030 151.4502 151.8967 152.1891 152.4341 152.6948 153.1885 153.6384 153.9102 153.9968 154.0889 154.3172 154.6966 154.7747 155.2026 155.2269 155.3690 155.9327 156.1050 156.3196 156.6043 156.7971 157.1144 157.4913 157.5296 157.7689 158.0578 158.5063 159.8107 160.0326 160.4356 160.8533 161.9568 163.4162 164.0623 165.3436 166.2387 167.9728 168.6044 169.4091 170.4847 172.7333 174.9951 176.9273 178.2929 179.5375 179.7076 181.0950 183.2796 184.2981 185.0954 186.1170 186.7520 188.0946 188.2777 189.4518 191.0079 191.6660 191.9811 192.3185 192.9619 193.6738 196.0652 199.3342 199.6390 201.2461 201.6397 204.3757 227.4940 230.3168 238.6284 250.3087 257.1386 263.3501 472.8851 548.7228 616.0989 630.2743 632.1952 633.4838 634.2679 636.8250 637.0466 639.1417 645.8481 646.3979 647.8767 648.4189 654.0311 897.1399 1196.1200 1204.1754 1208.1251 -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 39 40 S P O O O N C 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 H H H H H H -0.095484 0.807652 -0.352087 -0.344696 -0.534201 -0.238332 0.089206 -0.241399 -0.241685 0.230952 0.053058 -0.204480 0.028160 -0.146806 -0.051271 -0.091389 -0.212781 -0.236915 -0.274910 0.069196 0.116496 0.078807 0.069383 0.098140 0.069103 0.090109 0.086878 0.097265 0.089694 0.081176 0.135523 0.117380 0.079603 0.106193 0.090677 0.078247 0.097058 0.080575 0.115695 0.098625 0.111582 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 S P O O O N C 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 H H H H H H 16.0955 14.1923 8.3521 8.3447 8.5342 7.2383 5.9108 6.2414 6.2417 5.7690 5.9469 6.2045 5.9718 6.1468 6.0513 6.0914 6.2128 6.2369 6.2749 0.9308 0.8835 0.9212 0.9306 0.9019 0.9309 0.9099 0.9131 0.9027 0.9103 0.9188 0.8645 0.8826 0.9204 0.8938 0.9093 0.9218 0.9029 0.9194 0.8843 0.9014 0.8884 16.0000 15.0000 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 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 1.0000 1.0000 -0.0955 0.8077 -0.3521 -0.3447 -0.5342 -0.2383 0.0892 -0.2414 -0.2417 0.2310 0.0531 -0.2045 0.0282 -0.1468 -0.0513 -0.0914 -0.2128 -0.2369 -0.2749 0.0692 0.1165 0.0788 0.0694 0.0981 0.0691 0.0901 0.0869 0.0973 0.0897 0.0812 0.1355 0.1174 0.0796 0.1062 0.0907 0.0782 0.0971 0.0806 0.1157 0.0986 0.1116 2.2366 5.6009 2.0746 2.1289 2.0635 3.0973 3.8892 3.9322 3.9241 3.8535 3.6577 4.0212 3.9175 3.9750 3.8801 3.9489 3.9220 3.9111 3.9898 1.0262 1.0531 1.0089 1.0059 1.0109 1.0109 1.0150 1.0148 1.0234 0.9920 1.0027 1.0229 1.0183 1.0081 1.0036 0.9968 1.0106 1.0204 1.0058 1.0024 0.9974 0.9987 2.2366 5.6009 2.0746 2.1289 2.0635 3.0973 3.8892 3.9322 3.9241 3.8535 3.6577 4.0212 3.9175 3.9750 3.8801 3.9489 3.9220 3.9111 3.9898 1.0262 1.0531 1.0089 1.0059 1.0109 1.0109 1.0150 1.0148 1.0234 0.9920 1.0027 1.0229 1.0183 1.0081 1.0036 0.9968 1.0106 1.0204 1.0058 1.0024 0.9974 0.9987 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 1.0353 1.0423 1.0438 1.2173 1.9627 1.1959 0.8772 0.8889 0.8781 0.9826 0.9685 0.9731 1.0000 0.9939 0.9784 0.9969 0.9792 0.9877 0.9962 1.4434 1.4061 1.3871 1.3201 0.9493 0.9830 0.9699 0.9834 0.9948 1.4218 0.9643 1.4086 0.9722 0.9978 0.9865 0.9819 0.9865 0.9820 0.9863 0.9730 0.9783 0.9777 0 14 0 18 1 2 1 3 1 4 1 5 2 9 3 12 5 6 5 20 6 7 6 8 6 19 7 21 7 22 7 23 8 24 8 25 8 26 9 11 9 13 10 11 10 14 10 16 11 27 12 17 12 28 12 29 13 15 13 30 14 15 15 31 16 32 16 33 16 34 17 35 17 36 17 37 18 38 18 39 18 40 -0.020194470 -1528.848878469762 4.25141 -4.25577 -0.00436 -6.34673 6.27269 -0.07403 -3.14954 1.98191 -1.16763 1.16999 2.97387