Orca 5.0.2 RELEASE 1 2 3 4 5 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 F F F O O O N N 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 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 325.17800959999977 AuxInfo=1/0/N:10,18,19,21,22,11,12,15,16,23,17,20,13,14,9,24,1,2,3,8,7,4,5,6/E:(2,3)(4,5)(6,7)(17,18,19)(22,23)/CRV:2.3,3.3,4.3,5.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:39nFFFOOON2N2CCCCC3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;s4s5;;s4s10;s5s10;s9;s6s7s13;s8s13;s6;s16;s17;s17;;s18s20;s19s20;s7s8;s1s2s3s20;s9;s10;s10;s11;s11;s12;s12;s16;s16;s15;s18;s19;s21;s22;s23;/rC:-4.8451,2.215,-1.5121;-4.3481,2.765,.5105;-5.8,1.2263,.1459;4.1287,.9318,.9859;2.7574,.8118,-.8698;.8022,-1.3381,.13;2.0707,-3.2397,.1436;4.4105,-3.1065,.4359;2.973,.3814,.4404;3.7916,2.9178,-.3438;4.0626,2.3411,1.0375;2.5811,2.2101,-.9336;3.1065,-1.1104,.409;1.9854,-1.9298,.2202;4.3065,-1.7782,.5111;-.3545,-2.1467,-.0679;-1.508,-1.1937,-.1386;-1.952,-.7105,-1.3603;-2.1064,-.7252,1.0265;-3.5477,.7013,-.2581;-2.9685,.2302,-1.4261;-3.1185,.2141,.972;3.2868,-3.7621,.2519;-4.6375,1.7287,-.286;2.1066,.6746,1.0647;3.6126,3.9933,-.2762;4.6605,2.766,-.9879;3.2701,2.655,1.7339;5.0124,2.6891,1.4434;2.4337,2.4655,-1.983;1.6702,2.505,-.3906;-.4683,-2.8566,.7552;-.2588,-2.7286,-.9876;5.2269,-1.2295,.6662;-1.4942,-1.0626,-2.2761;-1.7724,-1.0942,1.9882;-3.2924,.5936,-2.3909;-3.5659,.5691,1.8913;3.3514,-4.8424,.1833; 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 1341 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 176 Dim 954 ENuc 2057.4181853531 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 6.755e-06 Time for diagonalization 0.395 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.342 sec Total time needed 0.740 sec 9 9 9 8 8 8 7 7 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 1 325.17800959999977 AuxInfo=1/0/N:10,18,19,21,22,11,12,15,16,23,17,20,13,14,9,24,1,2,3,8,7,4,5,6/E:(2,3)(4,5)(6,7)(17,18,19)(22,23)/CRV:2.3,3.3,4.3,5.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:39nFFFOOON2N2CCCCC3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;s4s5;;s4s10;s5s10;s9;s6s7s13;s8s13;s6;s16;s17;s17;;s18s20;s19s20;s7s8;s1s2s3s20;s9;s10;s10;s11;s11;s12;s12;s16;s16;s15;s18;s19;s21;s22;s23;/rC:-4.8451,2.215,-1.5121;-4.3481,2.765,.5105;-5.8,1.2263,.1459;4.1287,.9318,.9859;2.7574,.8118,-.8698;.8022,-1.3381,.13;2.0707,-3.2397,.1436;4.4105,-3.1065,.4359;2.973,.3814,.4404;3.7916,2.9178,-.3438;4.0626,2.3411,1.0375;2.5811,2.2101,-.9336;3.1065,-1.1104,.409;1.9854,-1.9298,.2202;4.3065,-1.7782,.5111;-.3545,-2.1467,-.0679;-1.508,-1.1937,-.1386;-1.952,-.7105,-1.3603;-2.1064,-.7252,1.0265;-3.5477,.7013,-.2581;-2.9685,.2302,-1.4261;-3.1185,.2141,.972;3.2868,-3.7621,.2519;-4.6375,1.7287,-.286;2.1066,.6746,1.0647;3.6126,3.9933,-.2762;4.6605,2.766,-.9879;3.2701,2.655,1.7339;5.0124,2.6891,1.4434;2.4337,2.4655,-1.983;1.6702,2.505,-.3906;-.4683,-2.8566,.7552;-.2588,-2.7286,-.9876;5.2269,-1.2295,.6662;-1.4942,-1.0626,-2.2761;-1.7724,-1.0942,1.9882;-3.2924,.5936,-2.3909;-3.5659,.5691,1.8913;3.3514,-4.8424,.1833; 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 4 325.17800959999977 AuxInfo=1/0/N:10,18,19,21,22,11,12,15,16,23,17,20,13,14,9,24,1,2,3,8,7,4,5,6/E:(2,3)(4,5)(6,7)(17,18,19)(22,23)/CRV:2.3,3.3,4.3,5.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:39nFFFOOON2N2CCCCC3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;s4s5;;s4s10;s5s10;s9;s6s7s13;s8s13;s6;s16;s17;s17;;s18s20;s19s20;s7s8;s1s2s3s20;s9;s10;s10;s11;s11;s12;s12;s16;s16;s15;s18;s19;s21;s22;s23;/rC:-4.8451,2.215,-1.5121;-4.3481,2.765,.5105;-5.8,1.2263,.1459;4.1287,.9318,.9859;2.7574,.8118,-.8698;.8022,-1.3381,.13;2.0707,-3.2397,.1436;4.4105,-3.1065,.4359;2.973,.3814,.4404;3.7916,2.9178,-.3438;4.0626,2.3411,1.0375;2.5811,2.2101,-.9336;3.1065,-1.1104,.409;1.9854,-1.9298,.2202;4.3065,-1.7782,.5111;-.3545,-2.1467,-.0679;-1.508,-1.1937,-.1386;-1.952,-.7105,-1.3603;-2.1064,-.7252,1.0265;-3.5477,.7013,-.2581;-2.9685,.2302,-1.4261;-3.1185,.2141,.972;3.2868,-3.7621,.2519;-4.6375,1.7287,-.286;2.1066,.6746,1.0647;3.6126,3.9933,-.2762;4.6605,2.766,-.9879;3.2701,2.655,1.7339;5.0124,2.6891,1.4434;2.4337,2.4655,-1.983;1.6702,2.505,-.3906;-.4683,-2.8566,.7552;-.2588,-2.7286,-.9876;5.2269,-1.2295,.6662;-1.4942,-1.0626,-2.2761;-1.7724,-1.0942,1.9882;-3.2924,.5936,-2.3909;-3.5659,.5691,1.8913;3.3514,-4.8424,.1833; -1253.58330789 2057.41818535 -3311.00149325 -5805.46223840 2494.46074515 -2502.35338249 1248.77007459 2.00385438 88.000128535191 88.000128535191 176.000257070382 -113.870887428178 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -675.4400 -675.3378 -675.3180 -524.8471 -523.8544 -523.7543 -392.5741 -392.3306 -286.5963 -282.7746 -282.7286 -281.6492 -281.5713 -281.2409 -281.1589 -281.0088 -280.7585 -280.5835 -280.4937 -280.4836 -280.3659 -280.3485 -280.2216 -279.8638 -39.2172 -36.7246 -36.6134 -33.4238 -33.0705 -31.0571 -30.2230 -27.6288 -27.4053 -25.9469 -25.3840 -24.5776 -24.2668 -23.4097 -22.2050 -22.0623 -21.8481 -20.6817 -20.4963 -20.4537 -19.8381 -19.1829 -19.1102 -19.0956 -18.7554 -18.2592 -17.8154 -17.1695 -16.8490 -16.6731 -16.4321 -16.1153 -15.8613 -15.8058 -15.5978 -15.5210 -15.4794 -15.3153 -15.0846 -14.9443 -14.7578 -14.5439 -14.4778 -14.3197 -14.2109 -14.0805 -13.8254 -13.6371 -13.5061 -13.0145 -12.7669 -12.5392 -12.3713 -12.2912 -12.1807 -11.6369 -10.8837 -10.8091 -10.3291 -10.1043 -10.0409 -9.9850 -9.6084 -9.5001 0.7251 1.0826 1.1186 1.5485 3.0560 3.2439 3.5941 3.8663 3.9318 4.1513 4.2725 4.4394 4.6463 4.6961 4.8446 5.0089 5.0408 5.0661 5.1315 5.3489 5.4795 5.6448 5.7474 5.8165 5.9846 6.1088 6.3806 6.5266 6.6354 6.7042 6.8658 7.1696 7.3079 7.5578 7.6514 7.8076 7.8929 8.0430 8.0755 8.1613 8.3426 8.4359 8.4862 8.6987 8.7205 8.9871 9.0771 9.1675 9.2794 9.4352 9.5464 9.5886 9.6581 9.7585 9.8614 10.0472 10.1708 10.2591 10.4433 10.6029 10.8509 10.8865 11.0413 11.1062 11.1502 11.4269 11.5308 11.7219 11.7977 11.9967 12.1809 12.2236 12.2676 12.3383 12.4862 12.6489 12.7437 12.8504 12.8953 13.0794 13.2437 13.3895 13.4789 13.5621 13.5953 13.7247 13.8312 13.9153 13.9271 14.1089 14.2444 14.3542 14.4409 14.5748 14.6809 14.7860 14.9471 15.0245 15.0818 15.3143 15.4517 15.8353 15.9284 15.9584 15.9876 16.3298 16.3505 16.4442 16.5441 16.7109 16.9205 17.0131 17.1493 17.4276 17.7538 17.9626 18.1796 18.3557 18.4731 18.7591 18.9711 19.0672 19.3794 19.6672 19.6948 19.8021 19.9113 19.9887 20.0398 20.0735 20.4134 20.4971 20.6486 20.7758 20.8891 21.0146 21.2186 21.4867 21.6359 21.7414 21.8863 22.1222 22.1679 22.3305 22.5376 22.5670 22.7052 22.7826 22.8761 23.2047 23.3317 23.4287 23.6626 23.7358 23.8125 23.8651 24.1850 24.2881 24.4316 24.6242 24.7162 24.8856 25.0771 25.1080 25.1889 25.2808 25.5521 25.8284 25.9550 26.3026 26.4056 26.5809 26.7308 26.8324 27.0652 27.2485 27.3366 27.6126 27.6521 27.9389 28.2586 28.5128 28.6033 28.7980 28.9147 28.9224 29.0737 29.1526 29.3179 29.4983 29.5936 29.6264 29.8898 30.1646 30.3921 30.4942 30.6057 30.7024 30.9448 31.1870 31.4308 31.7592 31.9438 32.0137 32.4323 32.5134 32.7100 32.9053 33.1005 33.3736 33.4830 33.5750 33.7160 33.9665 34.1480 34.2444 34.3849 34.5008 34.5540 34.7938 35.0156 35.3056 35.3649 35.5308 35.5555 35.7962 36.1395 36.2865 36.4624 36.9092 37.0060 37.5205 37.6617 37.8825 37.9673 38.4244 38.4789 38.5064 38.7156 38.9103 39.1994 39.2726 39.3616 39.4268 39.5474 39.9684 39.9872 40.2459 40.4526 40.5723 40.7537 40.8388 41.0428 41.3925 41.5366 41.7847 41.8675 41.9604 42.1376 42.2971 42.4939 42.5757 42.6326 42.8548 43.0216 43.0504 43.2140 43.3095 43.4944 43.7783 43.8746 44.2169 44.4755 44.5134 44.6700 44.8491 45.3378 45.7034 45.7600 45.8932 46.0065 46.3656 46.4516 46.6033 46.7090 46.9216 47.1421 47.2826 47.5610 47.7074 47.9133 48.2412 48.5199 48.6338 48.9300 49.0013 49.3313 49.4549 49.8932 50.1217 50.3153 50.6761 50.8844 51.3628 51.7392 52.0682 52.1383 52.3766 52.7018 53.0953 53.1307 53.5802 53.8422 54.1600 54.4576 54.6395 54.7217 55.1805 55.3267 55.4319 55.6640 55.9904 56.1250 56.1920 56.4675 56.5436 56.8153 57.3246 57.9870 58.2168 58.6270 58.7792 59.0179 59.1784 59.4436 59.5226 59.6538 60.0336 60.5007 60.7944 60.9468 61.0658 61.3583 61.8093 61.9137 62.3757 62.4030 62.6653 62.8402 63.2293 63.3039 63.6372 63.7717 64.2621 64.4668 64.7962 64.9412 65.1371 65.2100 65.9025 66.1592 66.2950 66.6162 66.8920 67.1537 67.2789 67.3801 67.5587 67.7072 67.8678 68.2133 68.5627 68.9371 69.1143 69.6827 69.7343 70.4213 70.7957 70.9216 71.5512 71.8532 72.0833 72.3067 72.3369 72.4795 73.2148 73.3598 73.7554 73.9630 74.0855 74.3785 74.7969 75.0116 75.1607 75.5034 75.7414 76.1964 76.3854 76.6489 76.6996 76.7721 77.0471 77.2422 77.3804 77.5002 77.6651 77.9305 78.0426 78.3010 78.4105 78.6406 78.9106 79.0613 79.1831 79.2660 79.5426 79.8170 79.8725 79.9748 80.2347 80.3183 80.5740 80.6315 81.0642 81.1781 81.3691 81.3726 81.5207 81.7322 81.8079 81.8736 81.9943 82.2584 82.5954 82.6864 82.9251 83.1555 83.4026 83.6394 83.8265 83.9354 84.0146 84.1012 84.2953 84.3738 84.6862 84.7506 84.8661 85.0575 85.0845 85.3205 85.4572 85.6103 85.7213 85.7470 85.9326 86.0882 86.3078 86.4998 86.5709 86.6459 86.9450 86.9743 87.2213 87.5632 87.7014 87.7911 87.8754 87.9739 88.1478 88.3267 88.3665 88.6558 88.8297 88.8573 88.9981 89.1084 89.3086 89.5098 89.7831 89.9104 90.1153 90.2144 90.4752 90.9544 90.9682 91.0257 91.1246 91.4403 91.5824 91.7145 91.8070 91.9929 92.1837 92.3607 92.5099 92.8114 92.8275 93.0729 93.2850 93.4192 93.7145 93.8402 93.9712 94.1652 94.3619 94.5638 94.7005 94.9278 95.0691 95.1263 95.2844 95.4620 95.6957 95.8292 95.8892 96.0277 96.3342 96.5523 96.6750 96.8093 97.1663 97.2183 97.6592 97.8299 97.8904 98.2796 98.5086 98.5583 98.9269 99.0857 99.4926 99.6335 99.8329 100.0134 100.2089 100.3934 100.6454 100.8871 101.1375 101.1389 101.3125 101.6430 101.9627 102.2532 102.3329 102.5039 102.5529 102.7240 103.1425 103.2249 103.3225 103.4484 103.5777 103.8093 103.8357 104.0428 104.1931 104.4129 104.5923 104.7145 104.8626 105.0751 105.3503 105.7542 105.7890 105.9576 106.1280 106.3226 106.4415 106.9244 107.2209 107.3791 107.4418 107.5671 107.7744 107.9384 108.1074 108.1321 108.2476 108.3863 108.6451 108.8473 108.9738 109.0499 109.2212 109.3949 109.5707 109.8451 110.0640 110.4114 110.5705 110.6837 110.7612 110.9987 111.3476 111.4781 111.6052 111.8694 112.0628 112.3608 112.6183 112.8186 112.9868 113.1321 113.3100 113.4273 113.8610 114.0741 114.1782 114.2200 114.4102 114.6681 114.9298 115.1057 115.2575 115.5534 115.9071 116.1434 116.2522 116.6245 116.7773 116.9891 117.0876 117.3506 117.5037 117.7206 117.9421 117.9929 118.2922 118.4037 118.7442 118.8269 118.9721 119.4485 119.5077 119.6168 119.7997 120.0037 120.3047 120.6321 120.9549 121.1350 121.3509 121.8518 121.8860 122.1039 122.4606 122.8344 123.1424 123.4179 123.5917 123.8735 124.4253 124.8222 124.9517 125.7086 125.8052 126.3194 127.0679 127.1813 127.3166 127.5808 127.6562 128.3382 128.7929 129.0340 129.4511 129.6024 129.9479 130.3635 130.6736 130.9784 131.0937 131.2333 131.4116 131.8283 131.8690 132.3465 132.9006 133.1951 133.2346 133.4668 133.5134 133.8037 134.0331 134.2523 134.3908 134.7316 134.9260 135.0489 135.4154 135.6149 136.1137 136.3457 136.6336 136.9551 137.0598 137.6618 137.9547 138.1861 138.5538 138.9896 139.1082 139.3349 139.4138 139.8324 140.2464 140.2805 140.5166 140.9831 141.0882 141.6884 141.7877 142.1196 142.4769 142.6913 143.1812 143.7236 144.0052 144.1079 144.5419 144.9361 145.4877 145.7884 146.3642 146.6239 147.0485 147.6053 147.8985 148.3274 148.4094 148.6096 148.8692 149.1327 149.4112 149.8489 150.0530 150.3447 150.4177 150.6905 151.0811 151.2663 151.2884 151.5270 151.7458 152.1113 152.7637 152.8136 153.3921 153.6184 153.8286 154.6402 155.1159 155.3422 155.6278 156.0740 156.2674 157.1569 157.7405 157.7530 158.1946 158.3625 158.6077 159.4673 160.5655 161.2431 162.0968 162.4964 162.9354 163.0254 163.8911 164.1553 164.4938 166.2571 166.5374 166.7985 167.9904 169.8890 170.7571 171.1172 171.6375 173.3602 175.3855 176.0700 176.9389 178.5922 179.4305 179.8428 180.7149 186.4610 187.1179 187.5002 187.9816 188.0622 188.5861 188.7019 188.9107 189.0701 189.1177 189.2552 189.3126 189.5714 189.6872 189.9688 191.7866 192.3855 192.5086 192.8348 193.1129 193.2646 194.6059 195.5422 195.9221 196.8494 202.9067 203.0463 203.1272 203.3568 203.6347 205.1644 205.9152 206.6173 206.6723 207.7513 209.3214 210.2331 227.7827 228.6748 228.7889 232.7468 233.3304 235.7238 238.8361 240.9897 241.6815 244.5737 246.0819 247.1510 247.5857 249.9631 251.7573 616.2503 625.8557 629.8387 632.0577 632.8005 635.3573 635.7723 636.4639 636.7746 637.8351 639.5590 640.6246 642.1869 642.8393 646.1769 658.5569 884.0281 892.4892 1209.9347 1212.3691 1214.0918 1556.6481 1559.7270 1562.9112 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 F F F O O O N N 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 -0.174215 -0.174143 -0.170517 -0.301025 -0.286092 -0.255171 -0.366857 -0.312271 0.290484 -0.102374 -0.012121 -0.007357 -0.150507 0.375335 0.031669 0.071625 -0.004854 -0.124198 -0.143879 -0.067247 -0.123636 -0.142340 0.141513 0.549456 0.064286 0.064609 0.072471 0.070997 0.090226 0.090148 0.073442 0.099676 0.096060 0.122050 0.117460 0.117826 0.137014 0.125650 0.116807 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 F F F O O O N N 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 9.1742 9.1741 9.1705 8.3010 8.2861 8.2552 7.3669 7.3123 5.7095 6.1024 6.0121 6.0074 6.1505 5.6247 5.9683 5.9284 6.0049 6.1242 6.1439 6.0672 6.1236 6.1423 5.8585 5.4505 0.9357 0.9354 0.9275 0.9290 0.9098 0.9099 0.9266 0.9003 0.9039 0.8779 0.8825 0.8822 0.8630 0.8743 0.8832 9.0000 9.0000 9.0000 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 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 -0.1742 -0.1741 -0.1705 -0.3010 -0.2861 -0.2552 -0.3669 -0.3123 0.2905 -0.1024 -0.0121 -0.0074 -0.1505 0.3753 0.0317 0.0716 -0.0049 -0.1242 -0.1439 -0.0672 -0.1236 -0.1423 0.1415 0.5495 0.0643 0.0646 0.0725 0.0710 0.0902 0.0901 0.0734 0.0997 0.0961 0.1221 0.1175 0.1178 0.1370 0.1257 0.1168 1.1315 1.1263 1.1274 2.0174 2.0080 2.1326 2.9749 3.0521 4.0804 3.8301 3.9524 3.9527 3.8024 4.0152 4.1017 3.8221 3.7897 3.9869 3.9816 3.8014 3.9792 4.0549 4.1099 4.4376 1.0139 1.0264 1.0195 1.0063 0.9978 0.9998 1.0060 1.0052 1.0093 1.0278 1.0110 1.0107 1.0138 1.0171 0.9930 1.1315 1.1263 1.1274 2.0174 2.0080 2.1326 2.9749 3.0521 4.0804 3.8301 3.9524 3.9527 3.8024 4.0152 4.1017 3.8221 3.7897 3.9869 3.9816 3.8014 3.9792 4.0549 4.1099 4.4376 1.0139 1.0264 1.0195 1.0063 0.9978 0.9998 1.0060 1.0052 1.0093 1.0278 1.0110 1.0107 1.0138 1.0171 0.9930 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 1.1337 1.1339 1.1410 1.0747 0.9757 1.0656 0.9715 1.1804 0.8778 1.3923 1.4483 1.4433 1.5248 0.9777 0.9308 0.9392 0.9469 0.9991 0.9930 1.0001 0.9886 0.9868 0.9993 1.3274 1.4646 0.9947 0.9499 0.9838 0.9861 1.4073 1.3732 1.4574 0.9687 1.4908 0.9723 1.3976 1.4094 0.9936 0.9544 0.9618 0.9819 0 23 1 23 2 23 3 8 3 10 4 8 4 11 5 13 5 15 6 13 6 22 7 14 7 22 8 12 8 24 9 10 9 11 9 25 9 26 10 27 10 28 11 29 11 30 12 13 12 14 14 33 15 16 15 31 15 32 16 17 16 18 17 20 17 34 18 21 18 35 19 20 19 21 19 23 20 36 21 37 22 38 -0.016337688 -1253.599645582188 32.58373 -32.60500 -0.02127 -1.29842 1.97067 0.67225 1.31061 -1.23271 0.07790 0.67708 1.72100