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 40 41 42 43 44 O O O O N 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 H H H H H 1 1 1 1 2 2 3 3 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 4 4 4 296.1928999999998 AuxInfo=1/0/N:23,15,16,10,11,22,21,12,20,17,14,8,18,9,13,19,7,6,5,3,2,4,1/E:(2,3)(4,5)/CRV:1.2,6.2,8.3,11.3,13.3,15.3,16.3,20.1,21.1,22.1/rA:45nOO1O1O1NNCCCCCC3C3C3CCCC3C3CCC2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s7;s8;s1s2s9;s12;s14;s14;s1s5;s3s5;s4s5s6;s6s18;s6;s21;s22;s8;s9;s10;s10;s10;s11;s11;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s20;s20;s21;s21;s23;/rC:.2346,.9926,.5319;-.8782,.4852,2.4115;3.3791,2.5198,-.4915;2.0257,-1.6128,.8752;2.4985,.6119,.4511;3.7149,-.9443,-.5457;-2.4659,-1.2158,.2347;-3.302,-.1299,.8255;-1.9319,.2075,.2821;-2.7921,-1.7373,-1.144;-1.8856,-2.2684,1.1485;-4.526,.3903,.1671;-.8435,.5628,1.2134;-5.0829,1.5751,.422;-6.3485,2.0039,-.2561;-4.5096,2.5601,1.3947;1.4451,1.1665,1.2408;3.331,1.328,-.3768;2.6731,-.7703,.3142;4.1774,.2983,-1.0995;4.0729,-2.2301,-1.0821;3.6739,-2.3835,-2.4796;3.3568,-2.4806,-3.6322;-3.3366,-.1417,1.9117;-1.8916,.7131,-.6762;-3.1499,-.957,-1.8157;-1.9065,-2.183,-1.5996;-3.5614,-2.5108,-1.0926;-2.564,-3.1219,1.2025;-.9249,-2.6265,.7746;-1.7315,-1.9069,2.1626;-5.0154,-.2624,-.5497;-6.7099,1.2555,-.9605;-7.1418,2.1883,.4728;-6.205,2.9395,-.8024;-5.22,2.7673,2.1991;-3.5805,2.2219,1.8491;-4.3125,3.5165,.9039;1.6472,2.2282,1.3782;1.4066,.6717,2.2098;4.0066,.365,-2.1788;5.24,.4763,-.9131;3.5944,-2.9943,-.4682;5.1524,-2.3812,-.9934;3.0665,-2.5788,-4.6507; 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 1369 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 170 Dim 1021 ENuc 1935.7408483567 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 1.566e-05 Time for diagonalization 0.211 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.194 sec Total time needed 0.412 sec 8 8 8 8 7 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 1 1 1 1 1 296.1928999999998 AuxInfo=1/0/N:23,15,16,10,11,22,21,12,20,17,14,8,18,9,13,19,7,6,5,3,2,4,1/E:(2,3)(4,5)/CRV:1.2,6.2,8.3,11.3,13.3,15.3,16.3,20.1,21.1,22.1/rA:45nOO1O1O1NNCCCCCC3C3C3CCCC3C3CCC2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s7;s8;s1s2s9;s12;s14;s14;s1s5;s3s5;s4s5s6;s6s18;s6;s21;s22;s8;s9;s10;s10;s10;s11;s11;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s20;s20;s21;s21;s23;/rC:.2346,.9926,.5319;-.8782,.4852,2.4115;3.3791,2.5198,-.4915;2.0257,-1.6128,.8752;2.4985,.6119,.4511;3.7149,-.9443,-.5457;-2.4659,-1.2158,.2347;-3.302,-.1299,.8255;-1.9319,.2075,.2821;-2.7921,-1.7373,-1.144;-1.8856,-2.2684,1.1485;-4.526,.3903,.1671;-.8435,.5628,1.2134;-5.0829,1.5751,.422;-6.3485,2.0039,-.2561;-4.5096,2.5601,1.3947;1.4451,1.1665,1.2408;3.331,1.328,-.3768;2.6731,-.7703,.3142;4.1774,.2983,-1.0995;4.0729,-2.2301,-1.0821;3.6739,-2.3835,-2.4796;3.3568,-2.4806,-3.6322;-3.3366,-.1417,1.9117;-1.8916,.7131,-.6762;-3.1499,-.957,-1.8157;-1.9065,-2.183,-1.5996;-3.5614,-2.5108,-1.0926;-2.564,-3.1219,1.2025;-.9249,-2.6265,.7746;-1.7315,-1.9069,2.1626;-5.0154,-.2624,-.5497;-6.7099,1.2555,-.9605;-7.1418,2.1883,.4728;-6.205,2.9395,-.8024;-5.22,2.7673,2.1991;-3.5805,2.2219,1.8491;-4.3125,3.5165,.9039;1.6472,2.2282,1.3782;1.4066,.6717,2.2098;4.0066,.365,-2.1788;5.24,.4763,-.9131;3.5944,-2.9943,-.4682;5.1524,-2.3812,-.9934;3.0665,-2.5788,-4.6507; 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 4 296.1928999999998 AuxInfo=1/0/N:23,15,16,10,11,22,21,12,20,17,14,8,18,9,13,19,7,6,5,3,2,4,1/E:(2,3)(4,5)/CRV:1.2,6.2,8.3,11.3,13.3,15.3,16.3,20.1,21.1,22.1/rA:45nOO1O1O1NNCCCCCC3C3C3CCCC3C3CCC2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s7;s8;s1s2s9;s12;s14;s14;s1s5;s3s5;s4s5s6;s6s18;s6;s21;s22;s8;s9;s10;s10;s10;s11;s11;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s20;s20;s21;s21;s23;/rC:.2346,.9926,.5319;-.8782,.4852,2.4115;3.3791,2.5198,-.4915;2.0257,-1.6128,.8752;2.4985,.6119,.4511;3.7149,-.9443,-.5457;-2.4659,-1.2158,.2347;-3.302,-.1299,.8255;-1.9319,.2075,.2821;-2.7921,-1.7373,-1.144;-1.8856,-2.2684,1.1485;-4.526,.3903,.1671;-.8435,.5628,1.2134;-5.0829,1.5751,.422;-6.3485,2.0039,-.2561;-4.5096,2.5601,1.3947;1.4451,1.1665,1.2408;3.331,1.328,-.3768;2.6731,-.7703,.3142;4.1774,.2983,-1.0995;4.0729,-2.2301,-1.0821;3.6739,-2.3835,-2.4796;3.3568,-2.4806,-3.6322;-3.3366,-.1417,1.9117;-1.8916,.7131,-.6762;-3.1499,-.957,-1.8157;-1.9065,-2.183,-1.5996;-3.5614,-2.5108,-1.0926;-2.564,-3.1219,1.2025;-.9249,-2.6265,.7746;-1.7315,-1.9069,2.1626;-5.0154,-.2624,-.5497;-6.7099,1.2555,-.9605;-7.1418,2.1883,.4728;-6.205,2.9395,-.8024;-5.22,2.7673,2.1991;-3.5805,2.2219,1.8491;-4.3125,3.5165,.9039;1.6472,2.2282,1.3782;1.4066,.6717,2.2098;4.0066,.365,-2.1788;5.24,.4763,-.9131;3.5944,-2.9943,-.4682;5.1524,-2.3812,-.9934;3.0665,-2.5788,-4.6507; -1071.51876206 1935.74084836 -3007.25961041 -5303.60346253 2296.34385212 -2138.45775852 1066.93899646 2.00429243 85.000043818066 85.000043818066 170.000087636131 -102.626508087834 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -524.7020 -523.3159 -523.0271 -522.8592 -394.2193 -394.0295 -283.7778 -283.3786 -283.1947 -282.4747 -281.9552 -281.5732 -280.3408 -280.2967 -280.0993 -279.9528 -279.8314 -279.7662 -279.3861 -279.3420 -279.2959 -279.2823 -279.0817 -33.7535 -33.1085 -32.2928 -31.1126 -30.4667 -29.0759 -27.3637 -25.4964 -25.2186 -24.0798 -23.6291 -23.1411 -22.7256 -22.1067 -21.9233 -21.7698 -20.7199 -20.4951 -19.1396 -18.6921 -18.1437 -18.0601 -17.5787 -17.2168 -17.1727 -16.6708 -16.4913 -16.1907 -15.9193 -15.7893 -15.5455 -15.4697 -15.3694 -14.9883 -14.7425 -14.6949 -14.5622 -14.5006 -14.4887 -14.1019 -13.8339 -13.5579 -13.4806 -13.2721 -13.0523 -12.9569 -12.7416 -12.5250 -12.4126 -12.0824 -11.5487 -11.4375 -11.0525 -10.9132 -10.8705 -10.6935 -10.6217 -10.2832 -10.2185 -10.0241 -9.7867 -8.6359 1.5612 2.0834 2.3294 2.5661 2.8332 2.9602 3.1950 3.3926 3.5950 3.8489 3.9460 3.9809 4.2347 4.3175 4.4854 4.5902 4.7760 4.8152 4.9100 5.0189 5.0549 5.1864 5.3917 5.4076 5.4402 5.7147 5.8055 5.9884 6.0959 6.1871 6.3010 6.3370 6.4558 6.5678 6.6723 6.7582 6.8303 6.8999 6.9840 7.1620 7.4199 7.5022 7.5201 7.7196 7.8433 7.9865 8.0357 8.0840 8.2955 8.4625 8.5631 8.7322 8.9556 9.1035 9.3611 9.4313 9.5225 9.7381 10.0347 10.1050 10.2096 10.2528 10.3829 10.4189 10.5889 10.7176 10.7591 10.9642 11.1401 11.3057 11.3906 11.6447 11.7100 11.7316 11.8307 12.0816 12.0944 12.3098 12.4701 12.5323 12.5847 12.6153 12.7265 12.8062 12.9227 13.0670 13.1777 13.2375 13.3174 13.4143 13.5535 13.6348 13.6884 13.7750 13.9819 14.1160 14.1624 14.2662 14.4621 14.5328 14.6139 14.6929 14.9014 14.9646 15.0176 15.0405 15.1715 15.2445 15.3226 15.3973 15.4344 15.6788 15.7582 15.7749 15.9090 16.1229 16.1629 16.2360 16.4103 16.5010 16.6081 16.7348 16.8920 16.9072 17.0265 17.1928 17.3174 17.3829 17.5247 17.7545 17.8970 18.0953 18.1247 18.2182 18.4143 18.4832 18.5973 18.8434 19.0972 19.2004 19.2712 19.3496 19.5705 19.7961 19.8746 19.9489 20.2015 20.2746 20.3848 20.5776 20.7320 20.9292 21.1299 21.1951 21.4394 21.6161 21.7848 22.0053 22.1187 22.1942 22.5166 22.5961 23.0914 23.3947 23.5796 23.7468 23.8940 23.9914 24.2925 24.3594 24.4639 24.6623 24.9640 25.1749 25.2670 25.5081 25.6192 25.8564 25.9581 26.0661 26.1215 26.4041 26.4820 26.7897 26.8431 27.1348 27.2803 27.4575 27.5819 27.6006 27.8323 27.9644 28.1518 28.3185 28.4283 28.5346 28.6037 28.9071 28.9514 29.0927 29.1587 29.3807 29.4075 29.6169 29.6530 29.7815 30.0493 30.0843 30.2915 30.5246 30.6354 30.8230 30.8765 30.9955 31.2557 31.3077 31.4375 31.5021 31.6267 31.8271 31.8835 31.9799 32.1588 32.2614 32.4364 32.7395 32.8679 32.9207 33.0541 33.2137 33.3561 33.5028 33.6554 33.8444 33.8776 34.0971 34.2589 34.4983 34.6365 34.8865 34.9930 35.1236 35.2493 35.3751 35.5846 35.8356 35.8829 36.0715 36.1881 36.3722 36.4190 36.6866 37.0540 37.3551 37.4405 37.6195 37.8727 37.9451 38.0803 38.1441 38.3172 38.6280 38.8247 38.8886 39.0129 39.1688 39.2871 39.5327 39.5905 39.6863 40.0794 40.3215 40.3900 40.4432 40.6797 40.9524 40.9846 41.3370 41.4749 41.5490 41.7364 41.8933 41.9760 42.0658 42.1889 42.3323 42.3906 42.4245 42.5257 42.6572 42.7452 42.9195 43.0672 43.1500 43.2937 43.5983 43.7005 43.7604 43.9204 44.0791 44.1836 44.4302 44.4699 44.6874 44.7389 44.9167 45.0337 45.2351 45.3151 45.4497 45.5688 45.8274 45.8846 46.0487 46.2073 46.2837 46.4087 46.5941 46.7960 46.9597 47.0533 47.3593 47.6329 47.7914 47.8155 48.1201 48.3069 48.4284 48.8340 48.8948 49.2606 49.5165 49.5710 49.9179 49.9330 50.2104 50.5658 50.9203 51.0228 51.2832 51.4037 51.7152 51.7993 52.3389 52.4610 52.8230 53.2521 53.4736 53.5067 54.0118 54.4978 54.6908 54.9059 55.1909 55.6338 56.1587 56.3240 56.7241 56.9481 57.0480 57.3887 57.4812 57.9958 58.2157 58.4506 58.7691 58.9667 59.0122 59.1399 59.5232 59.6278 59.7033 60.2945 60.8193 60.8747 60.9796 61.0693 61.8080 61.8549 62.1805 62.3627 62.4260 62.8367 63.0965 63.2932 63.5126 64.1323 64.2424 64.5851 64.6829 65.2142 65.6437 65.8035 66.1441 66.5261 66.6614 66.8136 67.4599 67.7173 68.0528 68.4008 68.6137 68.9425 69.4555 69.9008 70.0671 70.1865 70.4389 70.6655 70.9724 71.0530 71.1437 71.3035 71.5274 71.6487 71.7566 72.1879 72.3482 72.5608 72.6533 72.7786 72.9806 73.1875 73.2687 73.6886 73.9312 74.1998 74.3232 74.5503 74.6091 74.8311 74.9317 75.5380 75.6795 75.8290 75.8579 76.0556 76.5031 76.7524 76.8591 77.1055 77.2199 77.4039 77.7147 77.7887 78.0750 78.1345 78.5971 78.6534 78.8804 78.9098 78.9570 79.3683 79.4099 79.4768 79.6281 79.9144 80.0436 80.1586 80.3120 80.5194 80.6333 80.6771 80.8823 80.9979 81.0910 81.2567 81.2962 81.4311 81.4899 81.6073 81.9078 81.9291 81.9886 82.1412 82.2119 82.4339 82.4934 82.6795 82.7229 82.8867 83.0941 83.3087 83.4425 83.5894 83.6795 83.7689 83.8562 84.0423 84.1954 84.3524 84.4939 84.6347 84.7561 84.9496 85.0642 85.2166 85.3205 85.3286 85.7083 85.7820 85.8879 86.0399 86.1375 86.2949 86.4513 86.6240 86.6527 86.7894 86.9967 87.2394 87.3600 87.4120 87.5884 87.7703 87.9087 88.1383 88.2564 88.4966 88.6518 88.6871 88.7641 89.0491 89.0896 89.3336 89.4296 89.8093 89.8389 90.0468 90.3779 90.5474 90.5877 90.9036 91.0766 91.2184 91.3595 91.5295 91.6488 91.8079 92.0502 92.2450 92.3587 92.4440 92.6692 92.6976 92.7633 93.0323 93.1272 93.2031 93.3783 93.4398 93.5240 93.5587 93.8202 93.9379 94.3653 94.4309 94.5701 94.8639 94.9377 94.9531 95.4397 95.5193 95.5998 95.7663 96.0171 96.1449 96.2299 96.4758 96.5403 96.7824 96.9595 97.0696 97.2524 97.3405 97.5288 97.8282 97.9317 98.0128 98.1310 98.3538 98.3971 98.7163 98.9099 98.9618 99.3058 99.4252 99.5218 99.5700 99.9585 100.0674 100.0975 100.2912 100.5511 100.6119 100.8660 100.9924 101.1302 101.2944 101.6167 101.7323 101.8798 102.1868 102.3076 102.3789 102.6498 102.7726 102.8914 102.9664 103.3403 103.5453 103.9216 104.0966 104.1510 104.4032 104.5213 104.7006 104.8889 105.1437 105.2821 105.4423 105.5933 105.8374 106.3597 106.4110 106.5354 106.7670 107.2759 107.5007 107.5353 107.7505 108.0528 108.1540 108.2594 108.4891 108.7218 108.8584 108.9691 109.0348 109.3169 109.5692 109.7377 109.8841 109.9270 110.0781 110.2244 110.6273 110.7419 110.9311 111.0484 111.1338 111.5005 111.5932 111.8108 111.9401 112.0383 112.1406 112.4902 112.6263 112.7212 112.8228 112.8873 112.9551 113.4125 113.5110 113.6500 113.8911 114.0480 114.0737 114.4654 114.6962 114.8181 115.0088 115.2162 115.2722 115.3986 115.7419 115.8600 116.0038 116.1047 116.1632 116.2985 116.6611 116.7236 116.8183 116.9941 117.2037 117.3180 117.4673 117.4882 117.7704 117.9316 118.1256 118.3352 118.4399 118.6675 118.8820 119.0450 119.2537 119.3254 119.4535 119.9366 120.2255 120.3920 120.4846 120.7733 121.0834 121.2068 121.3827 121.5115 121.8568 122.1123 122.4641 122.7244 123.1202 123.3516 123.6034 123.9673 124.0946 124.5598 124.9062 125.0782 125.1494 125.3682 125.8007 126.0609 126.3612 126.5974 126.7248 127.2120 127.6952 127.8909 128.2854 128.4133 128.7833 128.7985 129.0766 129.3308 129.3797 129.6699 130.0223 130.2001 130.3175 130.3712 130.5284 130.7573 131.0140 131.1029 131.3525 131.9423 132.0988 132.3484 132.4718 132.9183 133.3664 133.5560 134.0044 134.0797 134.3783 134.5209 134.9243 134.9941 135.2631 135.3670 135.7196 135.8904 136.4248 137.8775 138.2720 138.4696 138.6520 138.7528 138.9256 139.4692 139.5836 139.8205 140.0312 140.3090 140.5427 141.0691 141.2404 141.3079 141.5443 141.8093 141.9266 142.0805 142.1209 142.4069 142.6104 142.9273 143.3895 143.4511 143.6567 143.8502 144.1835 144.2883 144.4637 144.5127 144.7055 144.7847 145.0586 145.1590 145.2293 145.5020 145.6412 145.8677 146.1252 146.2169 146.5966 146.6602 146.7303 146.8076 147.1484 147.4519 147.4929 147.8093 147.9734 148.2927 148.4741 148.6035 148.9563 149.1497 149.3100 149.4310 149.5976 149.7780 149.9711 149.9887 150.3092 150.5318 150.6795 150.8667 151.0862 151.2539 151.4677 151.8055 151.8901 152.0438 152.2993 152.5931 152.8660 153.0102 153.1884 153.6624 153.9518 154.1431 154.4115 154.4491 154.7783 154.8712 155.4180 156.1217 156.5917 156.9306 157.4183 157.5714 157.6563 157.8282 157.8403 158.5946 159.0124 159.1249 159.2032 159.6122 159.6339 160.2347 160.2640 160.5647 160.8201 161.4604 161.8120 162.5994 162.9620 164.1220 165.0101 165.6704 166.3962 166.8704 168.4621 168.9754 169.2761 171.5743 172.1711 172.4861 173.0074 174.1504 175.8067 176.2173 177.1424 177.2304 178.1759 179.5483 179.9380 181.2180 182.4405 183.3764 185.2630 186.9064 187.9430 188.2983 188.9322 189.4228 192.6364 192.9446 194.7449 195.4590 196.2437 196.4744 197.1827 198.8222 200.8331 204.6409 206.6276 621.8211 626.3830 631.8882 634.8175 635.3477 638.7417 640.5660 642.1732 642.7315 643.5610 644.8253 645.5268 648.3117 649.0377 649.4511 650.6311 651.3437 902.6878 905.2579 1198.4831 1199.8972 1201.2796 1210.8853 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 41 42 43 44 O O O O N 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 H H H H H -0.268592 -0.377955 -0.341992 -0.386429 -0.138070 -0.166534 0.131724 -0.044782 -0.070039 -0.285649 -0.242751 -0.222057 0.331474 -0.005099 -0.212110 -0.231177 0.060844 0.236485 0.350971 -0.029524 -0.086688 -0.399612 0.103511 0.103381 0.080679 0.079129 0.093997 0.093472 0.082761 0.094134 0.094817 0.093782 0.077028 0.086072 0.084177 0.088617 0.081578 0.083909 0.117783 0.140883 0.110563 0.103513 0.131549 0.123306 0.248922 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 O O O O N 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 H H H H H 8.2686 8.3780 8.3420 8.3864 7.1381 7.1665 5.8683 6.0448 6.0700 6.2856 6.2428 6.2221 5.6685 6.0051 6.2121 6.2312 5.9392 5.7635 5.6490 6.0295 6.0867 6.3996 5.8965 0.8966 0.9193 0.9209 0.9060 0.9065 0.9172 0.9059 0.9052 0.9062 0.9230 0.9139 0.9158 0.9114 0.9184 0.9161 0.8822 0.8591 0.8894 0.8965 0.8685 0.8767 0.7511 8.0000 8.0000 8.0000 8.0000 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 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 -0.2686 -0.3780 -0.3420 -0.3864 -0.1381 -0.1665 0.1317 -0.0448 -0.0700 -0.2856 -0.2428 -0.2221 0.3315 -0.0051 -0.2121 -0.2312 0.0608 0.2365 0.3510 -0.0295 -0.0867 -0.3996 0.1035 0.1034 0.0807 0.0791 0.0940 0.0935 0.0828 0.0941 0.0948 0.0938 0.0770 0.0861 0.0842 0.0886 0.0816 0.0839 0.1178 0.1409 0.1106 0.1035 0.1315 0.1233 0.2489 2.1073 2.1187 2.1773 2.1282 3.1085 3.1338 3.7902 3.8496 3.8156 3.9121 3.8902 3.8967 4.1973 3.7319 3.9413 3.9454 3.9019 4.2555 4.3207 3.8944 3.9154 3.7816 3.6353 1.0249 1.0328 1.0044 1.0063 1.0001 1.0014 1.0097 1.0199 1.0088 1.0103 0.9982 0.9989 1.0007 1.0212 1.0005 1.0102 1.0130 1.0110 1.0080 1.0100 0.9840 0.9705 2.1073 2.1187 2.1773 2.1282 3.1085 3.1338 3.7902 3.8496 3.8156 3.9121 3.8902 3.8967 4.1973 3.7319 3.9413 3.9454 3.9019 4.2555 4.3207 3.8944 3.9154 3.7816 3.6353 1.0249 1.0328 1.0044 1.0063 1.0001 1.0014 1.0097 1.0199 1.0088 1.0103 0.9982 0.9989 1.0007 1.0212 1.0005 1.0102 1.0130 1.0110 1.0080 1.0100 0.9840 0.9705 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 1.1341 0.9079 1.9568 2.0781 1.9803 0.9443 1.1176 1.0607 1.2170 0.9436 0.9170 0.9632 0.8749 0.9202 0.9555 0.9189 0.9636 0.9989 1.0061 1.0080 0.9971 0.9905 0.9989 0.9896 0.9911 0.9822 1.8647 0.9932 0.9638 0.9597 0.9990 0.9828 0.9851 0.9856 1.0022 0.9849 0.9778 0.9813 0.9733 0.9752 0.9728 1.0375 0.9885 1.0118 2.7495 0.9167 0 12 0 16 1 12 2 17 3 18 4 16 4 17 4 18 5 18 5 19 5 20 6 7 6 8 6 9 6 10 7 8 7 11 7 23 8 12 8 24 9 25 9 26 9 27 10 28 10 29 10 30 11 13 11 31 13 14 13 15 14 32 14 33 14 34 15 35 15 36 15 37 16 38 16 39 17 19 19 40 19 41 20 21 20 42 20 43 21 22 22 44 -0.021060787 -1071.539822842806 -30.86678 31.51115 0.64437 -1.73074 1.19754 -0.53320 -2.54695 1.38154 -1.16541 1.43447 3.64613