Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 O O O N N N C C 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 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 270.17879999999985 AuxInfo=1/0/N:21,11,12,10,19,17,18,8,16,15,14,13,20,9,7,6,5,4,2,3,1/E:(2,3)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.2,20.1,21.1/rA:40nO1OO1N2NN2CCC3CCCC3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s1s5s7;s7;s8;s8;s4s5;s6s13;s14;;s15s16;s6s16;s16;s2s3s15;s19;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s5;s17;s18;s19;s19;s21;s21;s21;s2;/rC:3.2579,2.5935,-.0431;-.4956,-2.4562,-1.5314;-.4369,-2.81,.6798;1.3486,-.3764,-.3523;1.0796,1.8259,-.0503;-1.6424,1.5068,.0402;2.6796,.2082,-.344;3.5215,-.3823,.8089;2.4479,1.7092,-.1225;3.3383,.0162,-1.7095;2.8868,-.1177,2.1718;3.7581,-1.8781,.6305;.5224,.5722,-.1809;-.9314,.4003,-.1032;-1.515,-.8652,-.1597;-3.6556,.2166,.0795;-2.8908,-.9381,-.0591;-2.9605,1.4191,.1239;-5.1537,.1181,.1785;-.7249,-2.133,-.264;-5.9052,1.4387,.2257;4.4848,.1375,.7729;3.3909,-1.0397,-1.9666;2.7681,.5165,-2.4928;4.3459,.4312,-1.7062;1.9199,-.615,2.2612;3.5276,-.5079,2.9633;2.7499,.9456,2.3729;4.3104,-2.1109,-.2797;2.8123,-2.4204,.607;4.3427,-2.266,1.4656;.552,2.6725,.0891;-3.3823,-1.9041,-.0897;-3.4857,2.3603,.234;-5.5145,-.47,-.6701;-5.4016,-.4704,1.0669;-6.978,1.2563,.2698;-5.7137,2.0462,-.6593;-5.6415,2.0287,1.1038;.051,-3.2535,-1.5494; 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 1238 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 154 Dim 917 ENuc 1730.9045327850 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 1.143e-05 Time for diagonalization 0.350 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.187 sec Total time needed 0.541 sec 8 8 8 7 7 7 6 6 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 1 270.17879999999985 AuxInfo=1/0/N:21,11,12,10,19,17,18,8,16,15,14,13,20,9,7,6,5,4,2,3,1/E:(2,3)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.2,20.1,21.1/rA:40nO1OO1N2NN2CCC3CCCC3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s1s5s7;s7;s8;s8;s4s5;s6s13;s14;;s15s16;s6s16;s16;s2s3s15;s19;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s5;s17;s18;s19;s19;s21;s21;s21;s2;/rC:3.2579,2.5935,-.0431;-.4956,-2.4562,-1.5314;-.4369,-2.81,.6798;1.3486,-.3764,-.3523;1.0796,1.8259,-.0503;-1.6424,1.5068,.0402;2.6796,.2082,-.344;3.5215,-.3823,.8089;2.4479,1.7092,-.1225;3.3383,.0162,-1.7095;2.8868,-.1177,2.1718;3.7581,-1.8781,.6305;.5224,.5722,-.1809;-.9314,.4003,-.1032;-1.515,-.8652,-.1597;-3.6556,.2166,.0795;-2.8908,-.9381,-.0591;-2.9605,1.4191,.1239;-5.1537,.1181,.1785;-.7249,-2.133,-.264;-5.9052,1.4387,.2257;4.4848,.1375,.7729;3.3909,-1.0397,-1.9666;2.7681,.5165,-2.4928;4.3459,.4312,-1.7062;1.9199,-.615,2.2612;3.5276,-.5079,2.9633;2.7499,.9456,2.3729;4.3104,-2.1109,-.2797;2.8123,-2.4204,.607;4.3427,-2.266,1.4656;.552,2.6725,.0891;-3.3823,-1.9041,-.0897;-3.4857,2.3603,.234;-5.5145,-.47,-.6701;-5.4016,-.4704,1.0669;-6.978,1.2563,.2698;-5.7137,2.0462,-.6593;-5.6415,2.0287,1.1038;.051,-3.2535,-1.5494; 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 4 270.17879999999985 AuxInfo=1/0/N:21,11,12,10,19,17,18,8,16,15,14,13,20,9,7,6,5,4,2,3,1/E:(2,3)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.2,20.1,21.1/rA:40nO1OO1N2NN2CCC3CCCC3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s1s5s7;s7;s8;s8;s4s5;s6s13;s14;;s15s16;s6s16;s16;s2s3s15;s19;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s5;s17;s18;s19;s19;s21;s21;s21;s2;/rC:3.2579,2.5935,-.0431;-.4956,-2.4562,-1.5314;-.4369,-2.81,.6798;1.3486,-.3764,-.3523;1.0796,1.8259,-.0503;-1.6424,1.5068,.0402;2.6796,.2082,-.344;3.5215,-.3823,.8089;2.4479,1.7092,-.1225;3.3383,.0162,-1.7095;2.8868,-.1177,2.1718;3.7581,-1.8781,.6305;.5224,.5722,-.1809;-.9314,.4003,-.1032;-1.515,-.8652,-.1597;-3.6556,.2166,.0795;-2.8908,-.9381,-.0591;-2.9605,1.4191,.1239;-5.1537,.1181,.1785;-.7249,-2.133,-.264;-5.9052,1.4387,.2257;4.4848,.1375,.7729;3.3909,-1.0397,-1.9666;2.7681,.5165,-2.4928;4.3459,.4312,-1.7062;1.9199,-.615,2.2612;3.5276,-.5079,2.9633;2.7499,.9456,2.3729;4.3104,-2.1109,-.2797;2.8123,-2.4204,.607;4.3427,-2.266,1.4656;.552,2.6725,.0891;-3.3823,-1.9041,-.0897;-3.4857,2.3603,.234;-5.5145,-.47,-.6701;-5.4016,-.4704,1.0669;-6.978,1.2563,.2698;-5.7137,2.0462,-.6593;-5.6415,2.0287,1.1038;.051,-3.2535,-1.5494; -973.11260959 1730.90453279 -2704.01714237 -4762.03125282 2058.01411045 -1942.14186497 969.02925538 2.00421386 77.000023904810 77.000023904810 154.000047809621 -93.280778048422 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -524.8469 -523.1657 -522.6782 -393.5858 -393.0873 -392.1231 -283.6658 -282.5247 -282.0423 -281.5695 -281.1266 -280.9312 -280.8103 -280.7989 -280.7931 -280.3754 -279.8803 -279.8030 -279.4548 -279.0576 -279.0521 -33.7859 -32.0503 -31.2158 -30.6270 -29.7558 -27.3906 -26.3362 -25.8076 -25.1211 -24.1853 -23.4011 -22.4086 -21.7466 -21.4149 -20.8419 -20.6129 -19.8886 -19.5164 -19.2059 -18.2080 -17.7545 -17.1770 -16.7035 -16.4452 -16.3120 -16.0732 -15.7963 -15.5556 -15.0817 -14.9859 -14.7992 -14.5858 -14.5259 -14.2348 -14.1428 -13.8555 -13.7178 -13.1670 -13.0950 -13.0467 -12.9116 -12.8807 -12.7466 -12.6684 -12.3014 -11.7575 -11.6861 -11.6203 -11.4401 -11.1815 -10.9569 -10.5323 -10.1779 -9.9592 -9.2721 -9.1316 0.0647 0.7113 2.3144 2.4392 2.8188 3.0489 3.3899 3.5520 3.6653 3.8246 4.1648 4.2061 4.4827 4.6227 4.7418 4.7567 5.0355 5.2140 5.3248 5.3871 5.5847 5.7371 6.0119 6.0919 6.1977 6.2635 6.4320 6.5571 6.5834 6.6742 6.7981 7.0093 7.0471 7.2336 7.3366 7.5094 7.6658 8.1012 8.1677 8.3494 8.5269 8.5716 8.7029 8.7501 8.8203 9.0158 9.2063 9.2522 9.3986 9.5443 9.7023 9.7297 9.9252 10.1496 10.3793 10.4595 10.6392 10.7615 10.8687 10.9540 11.3106 11.3735 11.4467 11.6538 11.7811 11.9245 12.1048 12.2215 12.3330 12.5650 12.5914 12.6807 12.8080 13.0121 13.1996 13.2576 13.4852 13.4950 13.6149 13.6318 13.7428 13.8690 13.8954 14.0695 14.1277 14.1804 14.3141 14.4137 14.4456 14.5908 14.6865 14.7633 14.8923 15.0940 15.1546 15.2265 15.2608 15.3793 15.4431 15.6113 15.6914 15.8140 16.0183 16.0843 16.1795 16.4109 16.5708 16.8797 17.0689 17.2037 17.2441 17.5732 17.6359 17.8058 17.8252 18.0300 18.1168 18.3287 18.6292 18.8026 19.0123 19.0961 19.3598 19.4518 19.6808 19.8970 20.0189 20.2897 20.3664 20.6950 20.9373 20.9998 21.2046 21.3986 21.5168 21.6099 21.7345 21.7967 22.0259 22.1352 22.2711 22.3034 22.6857 22.8535 22.9626 23.0867 23.1916 23.3225 23.5068 23.8029 23.9986 24.1855 24.3421 24.6138 24.6771 24.8559 25.0090 25.2814 25.4108 25.4916 25.7942 26.0730 26.1615 26.4728 26.7180 26.9295 27.0873 27.2814 27.3456 27.6413 27.7886 28.0763 28.1592 28.2331 28.2817 28.5150 28.6370 28.9732 29.0455 29.1271 29.2617 29.4060 29.5203 29.7857 29.9675 30.1150 30.2016 30.5843 30.6663 30.7321 30.9556 31.0232 31.1127 31.3790 31.5417 31.8320 31.9333 32.1232 32.1987 32.4111 32.5540 32.7385 32.9671 33.2217 33.3413 33.4528 33.6404 33.8694 34.1432 34.2486 34.5416 34.6602 34.8065 35.0172 35.1218 35.3264 35.7628 35.8713 35.9774 36.4015 36.5680 36.7558 36.9258 36.9913 37.1597 37.5016 37.6547 38.1300 38.1943 38.2469 38.3443 38.6600 38.7491 38.9733 39.1873 39.5308 39.5913 39.7284 39.7621 39.8731 40.0486 40.2975 40.3197 40.6515 40.8421 40.9534 41.1049 41.3003 41.5896 41.6912 41.7648 41.8662 42.1364 42.2390 42.4229 42.4629 42.6469 42.8266 42.9502 43.1065 43.2815 43.4505 43.6124 43.7513 43.9064 44.2829 44.4325 44.4951 44.6536 44.7229 44.9986 45.2508 45.3040 45.4928 45.7226 45.8317 46.1591 46.3377 46.5261 46.6209 46.7771 46.8603 47.2275 47.4376 47.5640 47.8215 47.8591 48.0504 48.2634 48.3491 48.6584 48.8439 49.0750 49.4615 49.6570 49.9016 50.1313 50.2797 50.5254 50.7511 50.8806 51.1315 51.3439 51.5804 51.9716 52.4480 52.6447 52.9178 53.2070 53.4804 53.7513 53.9589 54.0959 54.2689 54.5515 55.0608 55.3954 55.8764 56.2117 56.5136 56.8289 57.0096 57.2702 57.4430 57.6930 57.9912 58.1281 58.4797 58.6014 58.9631 59.1912 59.7344 60.0207 60.2408 60.6377 60.8639 61.0241 61.3654 61.4799 61.6415 61.9989 62.2172 62.5368 62.7378 63.1886 63.4752 63.9125 64.0236 64.4911 64.7138 65.0344 65.2772 65.9107 66.1989 66.5671 66.6385 67.3147 67.6196 67.6946 68.1873 68.2633 68.9484 69.0452 69.3990 69.6870 69.9560 70.0466 70.3844 70.7279 70.9572 71.3252 71.5673 71.7390 72.0332 72.2856 72.4445 72.7791 72.8262 73.0075 73.2460 73.6714 74.0768 74.4271 74.7073 74.9516 75.3332 75.6369 76.0421 76.6342 76.7559 76.9938 77.0699 77.6347 77.7936 77.9896 78.1207 78.3344 78.4356 78.6037 78.7899 78.8550 79.1718 79.2757 79.3423 79.5650 79.5939 79.7252 79.8311 80.0100 80.2167 80.3426 80.5460 80.7579 80.8274 80.9376 81.0489 81.3128 81.3689 81.6397 81.8248 82.0068 82.2811 82.4546 82.6886 82.8774 83.0412 83.1177 83.4440 83.6563 83.7330 83.8504 84.1312 84.2376 84.5168 84.7152 84.7936 84.8189 84.9340 85.2220 85.4280 85.5396 85.7998 86.0403 86.2671 86.3164 86.5686 86.6878 86.7650 86.9620 87.0340 87.1345 87.3325 87.3475 87.5647 87.8611 87.9791 88.2832 88.3499 88.3898 88.5012 88.8131 89.0024 89.1241 89.2400 89.6025 89.6577 89.7924 90.0131 90.1973 90.3514 90.4869 90.6549 90.7249 90.9577 91.0056 91.2530 91.3781 91.6137 91.7634 92.1657 92.2853 92.3320 92.6199 92.7213 92.7625 93.1275 93.1893 93.2670 93.6008 93.9367 94.0505 94.1497 94.4110 94.5203 94.8024 94.9182 95.0280 95.2642 95.4169 95.4717 95.6657 95.8274 95.9738 96.1877 96.2457 96.4153 96.6123 96.8042 97.1479 97.3522 97.3627 97.4381 97.4833 97.9026 98.2223 98.3152 98.3839 98.6000 98.8776 99.0279 99.1685 99.4620 99.5999 99.7282 100.0193 100.2484 100.4344 100.5835 100.7379 101.0664 101.3212 101.3619 101.6239 101.9031 101.9607 102.1480 102.1627 102.3621 102.4790 102.8765 103.0556 103.1420 103.3137 103.6130 103.6659 103.8412 103.9937 104.0879 104.2981 104.6342 104.8350 105.0685 105.2068 105.7948 106.0297 106.3136 106.5936 106.8141 106.9456 107.2910 107.4862 107.5591 107.5946 107.9637 108.1946 108.4491 108.5242 108.7261 108.9102 108.9414 109.2193 109.4350 109.5344 109.7393 110.0360 110.1156 110.3553 110.5221 110.7098 111.1039 111.3171 111.5562 111.6285 111.7834 111.9291 112.0291 112.1428 112.5974 112.6745 112.6998 112.9045 112.9475 113.2064 113.3461 113.6649 113.7482 113.8945 114.2532 114.3843 114.4566 114.6669 114.7717 114.9639 115.1383 115.2818 115.5390 115.5975 115.7478 115.8349 116.0388 116.2164 116.3825 116.7149 116.8490 116.9840 117.2462 117.3550 117.7351 117.9273 118.2295 118.3723 118.6689 118.8053 119.0446 119.2840 119.3555 119.5604 119.7783 119.8385 120.2136 120.6374 120.9395 121.1369 121.2954 121.5184 121.6308 122.2120 122.5437 122.6650 122.8320 123.0576 123.1327 123.4145 123.6490 123.8759 124.1172 124.4677 124.7415 125.2703 125.5786 125.7951 126.0568 126.6690 126.8572 127.0854 127.2040 127.6803 128.2585 128.3956 128.6430 128.7052 128.8827 128.9862 129.1893 129.3405 129.6053 130.0890 130.4538 130.7489 131.0540 131.2308 131.4617 131.9233 132.0421 132.2604 132.3471 132.7221 132.9349 133.2411 133.5060 133.6744 133.8759 134.1201 134.3247 134.4410 135.3068 135.5970 135.7339 135.8534 136.2573 136.6635 136.8275 137.1029 137.4066 137.5208 137.9893 138.3629 138.4387 138.9433 139.0299 139.3696 139.6631 139.9688 140.3195 140.7776 140.9932 141.3643 141.4934 141.9223 142.2133 142.5162 142.7777 143.2289 143.4212 143.6299 143.7110 144.0982 144.2300 144.5875 144.9745 145.3169 145.4031 145.8181 146.1709 146.2206 146.2703 146.7886 147.0056 147.1706 147.3534 147.4373 147.9521 148.1812 148.4040 148.4820 148.8704 148.9199 149.0692 149.3107 149.7717 150.0372 150.1746 150.5724 150.7267 150.8413 151.2725 151.3755 151.7779 151.8589 152.0603 152.4527 152.7105 153.0598 153.3405 153.5994 154.1747 154.2740 154.8203 154.8627 155.2377 155.4218 155.7600 155.8120 156.5202 156.6584 156.8120 157.1605 157.3074 157.4095 157.8704 158.0845 158.1599 158.3984 158.9386 159.1427 159.2587 159.6861 160.0567 160.3107 161.0594 161.4461 162.3510 162.7505 163.7096 163.8529 164.8302 165.5044 165.9162 166.9188 167.4493 171.0666 171.5009 171.7692 174.2603 175.8317 176.1904 176.6283 177.9142 179.3038 179.5441 180.0351 181.3610 181.7918 182.3222 183.3487 184.6103 186.8278 188.8315 189.2393 189.9039 190.1142 192.7715 193.4538 196.5874 196.6841 199.6854 200.9649 205.7048 207.1472 625.7929 627.7039 631.6746 635.2534 635.4215 638.7196 639.2486 641.0123 644.0178 646.2289 646.8197 647.5579 648.3927 649.6192 650.5602 892.5219 893.7150 903.0181 1198.1027 1202.0660 1203.3514 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 O O O N N N C C 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 -0.331680 -0.243075 -0.322657 -0.361123 -0.110461 -0.375614 0.317089 0.061907 0.121160 -0.316320 -0.304184 -0.293822 0.268532 0.142587 -0.048260 -0.028145 -0.057838 -0.007216 -0.055068 0.321785 -0.278570 0.052779 0.094972 0.100160 0.108504 0.091033 0.088627 0.095502 0.079343 0.094216 0.084040 0.157323 0.111390 0.100751 0.082063 0.087249 0.094144 0.089208 0.084788 0.204879 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 O O O N N N C C 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 8.3317 8.2431 8.3227 7.3611 7.1105 7.3756 5.6829 5.9381 5.8788 6.3163 6.3042 6.2938 5.7315 5.8574 6.0483 6.0281 6.0578 6.0072 6.0551 5.6782 6.2786 0.9472 0.9050 0.8998 0.8915 0.9090 0.9114 0.9045 0.9207 0.9058 0.9160 0.8427 0.8886 0.8992 0.9179 0.9128 0.9059 0.9108 0.9152 0.7951 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 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 -0.3317 -0.2431 -0.3227 -0.3611 -0.1105 -0.3756 0.3171 0.0619 0.1212 -0.3163 -0.3042 -0.2938 0.2685 0.1426 -0.0483 -0.0281 -0.0578 -0.0072 -0.0551 0.3218 -0.2786 0.0528 0.0950 0.1002 0.1085 0.0910 0.0886 0.0955 0.0793 0.0942 0.0840 0.1573 0.1114 0.1008 0.0821 0.0872 0.0941 0.0892 0.0848 0.2049 2.2019 2.2283 2.1725 3.0060 3.2032 3.0585 3.6813 3.8050 4.3206 3.9764 3.9561 3.9530 4.2333 3.7954 3.8532 3.7415 3.9971 4.1079 3.8407 4.4031 3.9610 1.0297 1.0053 1.0053 1.0091 1.0097 1.0073 1.0073 1.0021 1.0108 1.0096 1.0454 1.0125 1.0102 0.9993 0.9971 1.0079 0.9972 0.9968 1.0408 2.2019 2.2283 2.1725 3.0060 3.2032 3.0585 3.6813 3.8050 4.3206 3.9764 3.9561 3.9530 4.2333 3.7954 3.8532 3.7415 3.9971 4.1079 3.8407 4.4031 3.9610 1.0297 1.0053 1.0053 1.0091 1.0097 1.0073 1.0073 1.0021 1.0108 1.0096 1.0454 1.0125 1.0102 0.9993 0.9971 1.0079 0.9972 0.9968 1.0408 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 2.1723 1.2790 0.9720 2.0802 0.9227 1.8419 1.1619 1.1288 0.9447 1.2535 1.5838 0.9442 0.8576 0.9268 0.9156 0.9311 1.0030 0.9968 0.9755 0.9891 0.9896 0.9916 0.9922 0.9963 0.9873 0.9992 1.0398 1.4096 1.5045 0.8591 1.3767 1.3568 0.9585 0.9730 1.0111 0.9280 0.9944 0.9833 0.9962 0.9986 0.9954 0 8 1 19 1 39 2 19 3 6 3 12 4 8 4 12 4 31 5 13 5 17 6 7 6 8 6 9 7 10 7 11 7 21 9 22 9 23 9 24 10 25 10 26 10 27 11 28 11 29 11 30 12 13 13 14 14 16 14 19 15 16 15 17 15 18 16 32 17 33 18 20 18 34 18 35 20 36 20 37 20 38 -0.019997100 -973.132606689813 -0.29388 -1.71343 -2.00731 -2.11191 1.62902 -0.48289 3.55799 -4.04539 -0.48740 2.12133 5.39200