Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 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 S F F O O N C C 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 1 2 2 3 3 4 5 5 5 5 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 6 320.24920639999976 AuxInfo=1/0/N:17,11,23,21,22,16,18,8,14,9,13,15,19,20,10,12,7,2,3,6,5,4,1/E:(4,5)(13,14)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2/rA:40nSFFOON2CCCC3CC3C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s7;s5s7;s6s8;s7;s1s10;s12;s5;s14;s13;s13;s1s16;s2s15;s3s15;s19;s20;s21s22;s8;s8;s9;s9;s11;s11;s11;s14;s14;s16;s17;s17;s17;s18;s21;s22;s23;/rC:3.9388,-.3341,.1168;-1.9013,-3.315,.0355;-4.6631,.1061,-1.5561;.3324,2.7904,1.1239;-1.7303,.106,-.0981;1.6037,2.5101,1.5116;-.132,1.8386,.1416;1.0964,.9712,-.1516;-1.2438,1.0455,.8206;2.0681,1.5241,.848;-.6332,2.6007,-1.0711;3.4098,1.024,1.0421;4.3979,1.4752,1.8865;-2.8014,-.6552,.3977;-3.2715,-1.5636,-.6967;5.5782,.6969,1.7615;4.2692,2.6343,2.8191;5.4776,-.3073,.8487;-2.7827,-2.8525,-.8566;-4.1725,-1.1317,-1.6607;-3.1699,-3.6844,-1.8892;-4.5924,-1.9214,-2.7124;-4.0797,-3.2047,-2.8175;1.4659,1.093,-1.1737;.9081,-.0952,-.0088;-2.0376,1.7342,1.146;-.8499,.5543,1.7238;.1614,3.2222,-1.4846;-.9668,1.9116,-1.8457;-1.4708,3.2495,-.8123;-3.6227,-.0058,.7248;-2.4977,-1.2399,1.274;6.4728,.886,2.338;5.2019,2.7996,3.3567;4.0128,3.5499,2.2865;3.4761,2.4747,3.5495;6.2285,-1.0302,.5738;-2.7615,-4.6825,-1.9624;-5.3009,-1.5352,-3.4317;-4.3934,-3.8393,-3.6348; 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 1316 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 176 Dim 962 ENuc 2018.4784315671 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 1.129e-05 Time for diagonalization 0.380 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.211 sec Total time needed 0.594 sec 16 9 9 8 8 7 6 6 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 1 320.24920639999976 AuxInfo=1/0/N:17,11,23,21,22,16,18,8,14,9,13,15,19,20,10,12,7,2,3,6,5,4,1/E:(4,5)(13,14)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2/rA:40nSFFOON2CCCC3CC3C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s7;s5s7;s6s8;s7;s1s10;s12;s5;s14;s13;s13;s1s16;s2s15;s3s15;s19;s20;s21s22;s8;s8;s9;s9;s11;s11;s11;s14;s14;s16;s17;s17;s17;s18;s21;s22;s23;/rC:3.9388,-.3341,.1168;-1.9013,-3.315,.0355;-4.6631,.1061,-1.5561;.3324,2.7904,1.1239;-1.7303,.106,-.0981;1.6037,2.5101,1.5116;-.132,1.8386,.1416;1.0964,.9712,-.1516;-1.2438,1.0455,.8206;2.0681,1.5241,.848;-.6332,2.6007,-1.0711;3.4098,1.024,1.0421;4.3979,1.4752,1.8865;-2.8014,-.6552,.3977;-3.2715,-1.5636,-.6967;5.5782,.6969,1.7616;4.2692,2.6343,2.8191;5.4776,-.3073,.8487;-2.7827,-2.8525,-.8566;-4.1725,-1.1317,-1.6607;-3.1699,-3.6844,-1.8892;-4.5924,-1.9214,-2.7124;-4.0797,-3.2047,-2.8175;1.4659,1.093,-1.1737;.9081,-.0952,-.0088;-2.0376,1.7342,1.146;-.8499,.5543,1.7238;.1614,3.2222,-1.4846;-.9668,1.9116,-1.8457;-1.4708,3.2495,-.8123;-3.6227,-.0058,.7248;-2.4977,-1.2399,1.274;6.4728,.886,2.338;5.2019,2.7996,3.3567;4.0128,3.5499,2.2865;3.4761,2.4747,3.5495;6.2285,-1.0302,.5738;-2.7615,-4.6825,-1.9624;-5.3009,-1.5352,-3.4317;-4.3934,-3.8393,-3.6348; 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 4 320.24920639999976 AuxInfo=1/0/N:17,11,23,21,22,16,18,8,14,9,13,15,19,20,10,12,7,2,3,6,5,4,1/E:(4,5)(13,14)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2/rA:40nSFFOON2CCCC3CC3C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s7;s5s7;s6s8;s7;s1s10;s12;s5;s14;s13;s13;s1s16;s2s15;s3s15;s19;s20;s21s22;s8;s8;s9;s9;s11;s11;s11;s14;s14;s16;s17;s17;s17;s18;s21;s22;s23;/rC:3.9388,-.3341,.1168;-1.9013,-3.315,.0355;-4.6631,.1061,-1.5561;.3324,2.7904,1.1239;-1.7303,.106,-.0981;1.6037,2.5101,1.5116;-.132,1.8386,.1416;1.0964,.9712,-.1516;-1.2438,1.0455,.8206;2.0681,1.5241,.848;-.6332,2.6007,-1.0711;3.4098,1.024,1.0421;4.3979,1.4752,1.8865;-2.8014,-.6552,.3977;-3.2715,-1.5636,-.6967;5.5782,.6969,1.7615;4.2692,2.6343,2.8191;5.4776,-.3073,.8487;-2.7827,-2.8525,-.8566;-4.1725,-1.1317,-1.6607;-3.1699,-3.6844,-1.8892;-4.5924,-1.9214,-2.7124;-4.0797,-3.2047,-2.8175;1.4659,1.093,-1.1737;.9081,-.0952,-.0088;-2.0376,1.7342,1.146;-.8499,.5543,1.7238;.1614,3.2222,-1.4846;-.9668,1.9116,-1.8457;-1.4708,3.2495,-.8123;-3.6227,-.0058,.7248;-2.4977,-1.2399,1.274;6.4728,.886,2.338;5.2019,2.7996,3.3567;4.0128,3.5499,2.2865;3.4761,2.4747,3.5495;6.2285,-1.0302,.5738;-2.7615,-4.6825,-1.9624;-5.3009,-1.5352,-3.4317;-4.3934,-3.8393,-3.6348; -1461.17463069 2018.47843157 -3479.65306226 -6014.30861443 2534.65555217 -2917.35706283 1456.18243214 2.00342828 87.999932917023 87.999932917023 175.999865834046 -118.605800922994 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2421.2516 -675.0845 -675.0763 -524.3582 -523.8450 -393.6336 -282.5225 -282.5110 -281.5068 -281.4533 -281.0714 -280.8894 -280.5810 -280.4776 -280.4720 -280.4536 -280.1545 -280.1535 -280.0893 -280.0614 -279.7743 -279.3936 -279.3285 -219.7593 -164.0595 -163.9444 -163.9068 -37.0266 -37.0094 -33.4509 -32.0177 -27.7146 -27.3922 -26.6654 -25.6320 -24.8206 -24.1063 -24.0146 -23.1366 -22.7548 -22.3203 -21.4850 -21.3341 -20.4724 -20.0440 -19.6876 -19.0370 -18.4973 -18.2282 -17.7427 -17.2724 -16.8524 -16.5086 -16.4515 -16.3491 -16.2936 -16.0652 -15.8806 -15.8463 -15.6509 -15.1340 -15.0493 -14.5783 -14.3149 -14.2732 -13.9595 -13.8644 -13.6637 -13.4459 -13.2039 -13.1141 -13.0068 -12.9726 -12.8834 -12.7874 -12.7729 -12.3282 -12.2389 -11.9585 -11.8275 -11.6304 -10.4010 -10.1210 -9.9397 -9.7165 -9.4103 -9.1322 -7.9957 0.7449 1.1325 1.6516 2.7362 2.7965 2.9641 3.4041 3.7310 3.8649 3.9811 4.1143 4.2175 4.2692 4.5267 4.5690 4.7311 4.8177 4.9995 5.1287 5.2548 5.3572 5.3706 5.5914 5.6913 5.7814 5.9431 6.0084 6.2451 6.3057 6.3857 6.4782 6.5647 6.7722 6.9851 7.2653 7.3519 7.4645 7.6122 7.6581 7.7636 7.8267 8.0773 8.1068 8.4027 8.5147 8.7332 8.8341 8.9128 9.0730 9.0988 9.3137 9.3540 9.4661 9.5457 9.6048 9.8780 10.0139 10.1476 10.3123 10.6182 10.7237 10.7394 10.9603 11.0484 11.2837 11.3670 11.4308 11.4570 11.5154 11.6188 11.7268 11.7451 11.9454 11.9898 12.0976 12.2511 12.2968 12.5255 12.6051 12.7604 12.8117 13.0001 13.0148 13.1625 13.2465 13.2808 13.3434 13.5566 13.7660 13.8929 13.9371 13.9628 14.1232 14.1998 14.3566 14.4591 14.5612 14.7065 14.7796 14.8792 14.9405 15.0838 15.1612 15.2733 15.3882 15.4295 15.4915 15.7760 15.8911 16.0108 16.0850 16.1669 16.2077 16.3397 16.5324 16.6531 16.7458 16.7591 16.9553 17.1258 17.3279 17.6803 17.8922 18.0778 18.2533 18.2764 18.4138 18.6750 18.9299 19.0816 19.2111 19.5400 19.9415 20.0606 20.0832 20.1892 20.2778 20.3461 20.5163 20.6558 20.8316 20.9641 21.1774 21.4409 21.4626 21.5410 21.6793 21.7473 22.0570 22.2427 22.4260 22.6582 22.8718 23.1086 23.3739 23.5056 23.5306 23.7967 24.2286 24.5569 24.6201 24.7185 24.8418 24.9806 25.0166 25.0906 25.3274 25.5190 25.5701 25.8105 25.9182 26.2065 26.3928 26.6362 26.6767 26.7226 27.0437 27.1047 27.3034 27.5914 27.7303 27.8104 27.9729 28.1256 28.2665 28.5822 28.6729 28.6927 28.8062 28.9483 29.0256 29.1324 29.2985 29.3374 29.4867 29.6772 29.9228 30.1685 30.2619 30.3986 30.6260 30.7136 30.8583 31.0365 31.1222 31.4447 31.5523 31.6311 31.7962 32.0089 32.0506 32.2758 32.3546 32.6890 32.8677 33.0816 33.1492 33.3657 33.6274 33.7064 33.9314 34.0380 34.1418 34.3523 34.5848 34.7371 34.8395 35.0052 35.0308 35.2901 35.5190 35.7112 35.7284 35.9072 35.9795 36.2629 36.4719 36.5806 36.6492 36.9064 37.1227 37.3537 37.4837 37.5516 37.8090 37.9965 38.3164 38.3699 38.6096 38.7122 38.8566 39.0162 39.1121 39.2438 39.3975 39.7374 39.8998 39.9357 40.2310 40.3333 40.4745 40.6464 40.8625 41.0175 41.1368 41.2638 41.5086 41.5963 41.6488 41.9124 41.9846 42.2526 42.3412 42.4291 42.6422 42.8406 42.9546 43.1138 43.2295 43.5841 43.6632 43.7687 43.9254 44.3274 44.3792 44.4232 44.6012 44.7087 44.8224 44.9724 45.2590 45.3202 45.5818 45.7866 45.9446 46.1062 46.3709 46.5223 46.5865 46.8097 46.9036 47.0498 47.1855 47.3616 47.5092 47.6498 48.1668 48.3293 48.8757 48.9999 49.1488 49.5173 49.5781 50.1004 50.5144 50.6058 50.9369 51.1030 51.2396 51.4763 51.5393 51.9336 52.2647 52.2808 52.5508 52.8133 53.2023 53.6395 53.8085 54.1408 54.4831 54.5330 55.1432 55.5427 55.6807 55.7959 55.9029 56.1911 56.4960 56.6210 56.8928 57.1983 57.3390 57.4473 57.5821 57.7106 58.1826 58.5914 58.9169 59.0986 59.2285 59.7917 59.8464 59.9747 60.0746 60.2374 60.4491 60.8591 60.9617 61.4418 61.7901 62.2277 62.4014 62.6464 62.8680 63.2566 63.3217 63.5804 63.6939 63.8270 64.4496 64.5629 64.7140 65.1600 65.4166 65.5282 65.8612 66.2802 66.3986 66.6002 66.8775 67.2922 67.4101 67.7988 68.2512 68.6209 69.1172 69.5145 69.8803 70.0751 70.3662 70.8144 70.8631 70.9915 71.1411 71.2376 71.5196 71.9082 72.2406 72.4710 72.8041 73.0847 73.1111 73.4377 73.8243 73.9081 74.1043 74.2008 74.6367 74.9003 75.1601 75.6864 75.7099 75.8783 76.0450 76.2011 76.4434 76.5990 77.0574 77.0935 77.1465 77.3724 77.7171 77.9816 78.1753 78.4537 78.6607 78.7467 79.0177 79.2189 79.2812 79.3403 79.4344 79.5387 79.6764 79.8260 80.0967 80.1928 80.2396 80.2955 80.7317 80.9180 80.9645 81.2130 81.3452 81.3951 81.7555 82.0099 82.0848 82.3058 82.3738 82.7424 82.7496 82.9672 83.2619 83.3627 83.5496 83.8614 83.9712 84.2069 84.2532 84.4661 84.6291 84.8236 84.8342 84.9193 85.0288 85.3546 85.3845 85.5611 85.6454 85.7090 85.8630 86.1637 86.2008 86.3311 86.6777 86.7713 86.9359 87.0837 87.5175 87.5557 87.6453 87.7950 88.0096 88.1839 88.2288 88.4081 88.4662 88.5451 88.7612 88.8917 88.9651 89.1646 89.2671 89.3366 89.4685 89.7265 89.7852 90.0766 90.2726 90.3439 90.4621 90.6380 90.9129 90.9586 91.0340 91.3279 91.6537 91.8516 92.0559 92.2675 92.4357 92.5719 92.9456 93.1969 93.3389 93.5217 93.7598 93.8422 93.9029 94.0187 94.2648 94.4260 94.4689 94.6217 94.6954 94.9955 95.1703 95.4046 95.7132 95.8329 96.0946 96.2090 96.3165 96.4290 96.6187 96.7427 96.8542 96.9173 97.0533 97.2601 97.4434 97.5274 97.7610 97.9559 98.1020 98.2589 98.4749 98.7892 98.8769 98.9859 99.2553 99.5247 99.5518 99.8975 99.9178 100.1771 100.3143 100.5512 100.8024 100.8219 100.9692 101.2927 101.5208 101.8390 101.8741 102.0110 102.2176 102.5204 102.6522 102.7295 102.9100 103.2229 103.3055 103.5152 103.6304 104.1159 104.3328 104.3647 104.5740 104.7977 104.8772 105.0326 105.1684 105.3545 105.6592 105.7090 105.7580 105.9198 106.1620 106.4682 106.8630 107.0745 107.1410 107.2410 107.4991 107.7451 108.2429 108.4881 108.6428 108.8588 108.9101 109.1033 109.2854 109.3511 109.6282 109.6618 109.7592 109.9952 110.3734 110.7110 110.8191 111.1113 111.3618 111.5645 111.7154 112.0033 112.0370 112.4485 112.8585 112.9924 113.0980 113.1848 113.5492 113.5799 113.8859 113.9240 114.2606 114.3452 114.8158 115.0017 115.0446 115.2961 115.4634 115.6191 115.7300 115.8392 116.1560 116.2821 116.4895 116.5732 116.6733 116.8941 117.0762 117.1498 117.4485 117.4717 117.6237 117.7602 117.9610 117.9718 118.0849 118.2604 118.3293 118.7351 118.8116 119.1405 119.2031 119.2740 119.5326 119.7363 120.3351 120.4610 120.6597 120.8337 121.0363 121.3753 122.0741 122.2380 122.5588 122.7762 122.8593 123.0704 123.5942 123.9796 124.2454 124.4940 124.8368 125.1616 125.2642 125.4968 125.7015 126.1451 126.2481 126.5549 127.2441 127.4102 127.7895 127.8906 128.6181 128.8730 129.0561 129.2518 129.4584 129.8294 129.9476 130.1274 130.2383 130.3509 130.5934 131.0796 131.5665 131.6200 131.8525 132.6799 132.7902 133.1407 133.3056 133.3501 133.4541 133.7737 134.0865 134.2711 134.4556 134.7197 135.0092 135.4468 135.9303 136.0072 136.1338 136.4445 136.7486 136.8416 136.9586 137.6491 137.7366 138.6246 138.7908 139.8563 140.4229 141.0422 141.1274 141.2460 141.8749 141.9690 142.5573 142.9120 143.0604 143.1841 144.1541 144.1674 144.4502 144.5940 144.9304 145.1454 145.2659 145.5815 145.9445 146.4001 146.4977 146.8439 146.9771 147.0562 147.5725 148.2988 148.5541 148.9535 149.1079 149.2415 149.4029 149.6049 149.6525 150.0620 150.4579 150.5453 150.6664 150.8973 151.0434 151.5667 151.6770 151.8684 152.3846 152.5793 152.9087 153.3383 154.1956 154.3974 154.9262 155.8873 155.9858 156.3676 156.4172 156.8471 157.1897 157.7171 157.8830 158.1748 158.4358 158.9440 159.2177 159.3454 160.0026 160.4804 162.1563 162.4513 163.0568 165.7021 165.9847 167.7643 168.6147 168.9444 169.4432 171.4283 174.5989 175.8911 176.4854 179.6409 185.9348 186.6990 187.1291 188.0613 189.0607 189.2742 189.4353 189.6081 190.0099 190.5514 190.8730 192.5180 192.9096 193.9798 194.4357 194.8155 195.2846 195.7072 195.8069 199.3309 200.3220 202.7966 204.6229 204.9529 205.7586 205.8827 206.9224 210.1158 212.5219 214.9753 229.6565 230.0825 235.6239 235.8108 240.8804 241.2873 244.7833 247.4585 247.6386 248.2854 248.8725 261.6064 262.5623 563.8519 612.0502 614.9890 623.9622 629.3580 629.8570 630.9975 633.9169 634.8185 634.9724 636.8272 638.0898 641.3865 642.8064 645.0806 649.1067 649.3250 654.7264 881.4545 1211.5369 1215.5753 1562.4652 1563.8960 -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 S F F O O N C C 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 0.038254 -0.201130 -0.200238 -0.220948 -0.316252 -0.105517 0.263403 -0.168535 -0.076524 0.250772 -0.295600 -0.089614 -0.186671 0.096384 -0.215304 -0.106450 -0.180539 -0.170816 0.312146 0.309536 -0.210890 -0.209496 -0.069410 0.102213 0.110960 0.096718 0.099958 0.096298 0.098733 0.090112 0.080922 0.083325 0.115155 0.076814 0.098185 0.098249 0.123890 0.124916 0.125119 0.131873 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 S F F O O N C C 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 15.9617 9.2011 9.2002 8.2209 8.3163 7.1055 5.7366 6.1685 6.0765 5.7492 6.2956 6.0896 6.1867 5.9036 6.2153 6.1064 6.1805 6.1708 5.6879 5.6905 6.2109 6.2095 6.0694 0.8978 0.8890 0.9033 0.9000 0.9037 0.9013 0.9099 0.9191 0.9167 0.8848 0.9232 0.9018 0.9018 0.8761 0.8751 0.8749 0.8681 16.0000 9.0000 9.0000 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 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 0.0383 -0.2011 -0.2002 -0.2209 -0.3163 -0.1055 0.2634 -0.1685 -0.0765 0.2508 -0.2956 -0.0896 -0.1867 0.0964 -0.2153 -0.1064 -0.1805 -0.1708 0.3121 0.3095 -0.2109 -0.2095 -0.0694 0.1022 0.1110 0.0967 0.1000 0.0963 0.0987 0.0901 0.0809 0.0833 0.1152 0.0768 0.0982 0.0982 0.1239 0.1249 0.1251 0.1319 2.7775 1.0975 1.0989 2.0452 1.9747 2.9646 3.9467 3.9395 4.0447 3.5420 3.9641 3.6842 3.9019 3.8853 3.7494 3.9643 3.9367 4.0493 3.9063 3.9080 3.9757 3.9779 3.8676 1.0106 1.0207 1.0034 0.9984 1.0068 1.0130 1.0119 1.0002 1.0008 1.0107 1.0027 1.0075 1.0068 1.0103 1.0089 1.0087 0.9967 2.7775 1.0975 1.0989 2.0452 1.9747 2.9646 3.9467 3.9395 4.0447 3.5420 3.9641 3.6842 3.9019 3.8853 3.7494 3.9643 3.9367 4.0493 3.9063 3.9080 3.9757 3.9779 3.8676 1.0106 1.0207 1.0034 0.9984 1.0068 1.0130 1.0119 1.0002 1.0008 1.0107 1.0027 1.0075 1.0068 1.0103 1.0089 1.0087 0.9967 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.1219 1.2889 0.1082 1.3207 1.0422 1.0421 0.9400 0.9625 0.9706 0.9783 1.8499 0.9422 1.0029 0.9246 0.9376 0.9968 1.0109 0.9841 0.9685 0.8990 -0.1166 0.9906 0.9864 0.9867 1.5364 1.2926 0.9604 1.0237 0.9626 0.9657 1.3245 1.3220 1.6621 0.9720 0.9963 0.9787 0.9786 0.9590 1.4662 1.4707 1.4017 0.9781 1.3993 0.9777 0.9673 0 9 0 11 0 12 0 17 1 18 2 19 3 5 3 6 4 8 4 13 5 9 6 7 6 8 6 10 7 9 7 23 7 24 8 25 8 26 9 11 9 12 10 27 10 28 10 29 11 12 12 15 12 16 13 14 13 30 13 31 14 18 14 19 15 17 15 32 16 33 16 34 16 35 17 36 18 20 19 21 20 22 20 37 21 22 21 38 22 39 -0.017867026 -1461.192497714457 9.78654 -10.02667 -0.24013 11.49379 -12.51633 -1.02254 3.90354 -4.56043 -0.65689 1.23885 3.14891