Orca 5.0.2 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s2p1d 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 45 46 47 O O C 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 H H H H H H 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 248.19139999999987 AuxInfo=1/0/N:20,10,11,9,15,19,5,12,6,4,8,13,18,16,7,3,14,17,2,1/E:(2,3)/CRV:1.2,6.2,8.3,12.3,14.3,17.3,18.3,19.1/rA:48nOO1CCCCCCCCCC3C3C3CC3C3CC2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s7;s7;s8;s12;s13;s14;s14;s1s2s16;s1;s18;s19;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;s15;s15;s16;s18;s18;s20;/rC:3.2586,-1.2019,1.2141;2.9858,-1.5398,-.9796;-3.9417,.2339,.0584;-3.0598,1.051,1.0121;-2.7059,2.4518,.5138;-1.737,2.4864,-.6698;-.3855,1.8005,-.452;-3.6924,-1.2809,.2226;-5.4164,.5683,.2527;.4592,1.8712,-1.7199;.3821,2.3813,.7302;-2.3803,-1.6509,-.3803;-1.2514,-1.8523,.304;.0791,-1.9209,-.2942;.1722,-2.1051,-1.7768;1.1241,-1.7081,.5299;2.5176,-1.4998,.1278;4.595,-.7927,.9737;4.6572,.5714,.4637;4.7051,1.7006,.0634;-3.6779,.4925,-.9741;-3.5757,1.1305,1.9749;-2.1338,.5111,1.2221;-3.6197,2.9854,.2329;-2.2833,3.0234,1.3441;-1.56,3.5338,-.9399;-2.2149,2.0378,-1.5474;-.5661,.7422,-.2443;-4.4961,-1.8342,-.2725;-3.7283,-1.5477,1.2831;-6.0427,.0694,-.4884;-5.7614,.259,1.2418;-5.5962,1.6406,.1636;-.0697,1.4494,-2.5772;1.3938,1.3193,-1.6046;.7118,2.9048,-1.9697;-.1504,2.2534,1.6737;1.3541,1.897,.8399;.5598,3.4515,.5954;-2.347,-1.6303,-1.4658;-1.2914,-1.8423,1.3896;-.1168,-1.1832,-2.2879;-.5154,-2.8857,-2.1032;1.1725,-2.3585,-2.1047;.9268,-1.5824,1.5878;5.1038,-1.4715,.2856;5.0964,-.8511,1.94;4.742,2.6977,-.3039; 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 1288 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 152 Dim 1012 ENuc 1599.6114967433 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 1.496e-05 Time for diagonalization 0.198 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.188 sec Total time needed 0.391 sec 8 8 6 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 1 1 1 1 1 1 248.19139999999987 AuxInfo=1/0/N:20,10,11,9,15,19,5,12,6,4,8,13,18,16,7,3,14,17,2,1/E:(2,3)/CRV:1.2,6.2,8.3,12.3,14.3,17.3,18.3,19.1/rA:48nOO1CCCCCCCCCC3C3C3CC3C3CC2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s7;s7;s8;s12;s13;s14;s14;s1s2s16;s1;s18;s19;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;s15;s15;s16;s18;s18;s20;/rC:3.2586,-1.2019,1.2141;2.9858,-1.5398,-.9796;-3.9417,.2339,.0584;-3.0598,1.051,1.0121;-2.7059,2.4518,.5138;-1.737,2.4864,-.6698;-.3855,1.8005,-.452;-3.6924,-1.2809,.2226;-5.4164,.5683,.2527;.4592,1.8712,-1.7199;.3821,2.3813,.7302;-2.3803,-1.6509,-.3803;-1.2514,-1.8523,.304;.0791,-1.9209,-.2942;.1722,-2.1051,-1.7768;1.1241,-1.7081,.5299;2.5176,-1.4998,.1278;4.595,-.7927,.9737;4.6572,.5714,.4637;4.7051,1.7006,.0634;-3.6779,.4925,-.9741;-3.5757,1.1305,1.9749;-2.1338,.5111,1.2221;-3.6197,2.9854,.2329;-2.2833,3.0234,1.3441;-1.56,3.5338,-.9399;-2.2149,2.0378,-1.5474;-.5661,.7422,-.2443;-4.4961,-1.8342,-.2725;-3.7283,-1.5477,1.2831;-6.0427,.0694,-.4884;-5.7614,.259,1.2418;-5.5962,1.6406,.1636;-.0697,1.4494,-2.5772;1.3938,1.3193,-1.6046;.7118,2.9048,-1.9697;-.1504,2.2534,1.6737;1.3541,1.897,.8399;.5598,3.4515,.5954;-2.347,-1.6303,-1.4658;-1.2914,-1.8423,1.3896;-.1168,-1.1832,-2.2879;-.5154,-2.8857,-2.1032;1.1725,-2.3585,-2.1047;.9268,-1.5824,1.5878;5.1038,-1.4715,.2856;5.0964,-.8511,1.94;4.742,2.6977,-.3039; 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 4 248.19139999999987 AuxInfo=1/0/N:20,10,11,9,15,19,5,12,6,4,8,13,18,16,7,3,14,17,2,1/E:(2,3)/CRV:1.2,6.2,8.3,12.3,14.3,17.3,18.3,19.1/rA:48nOO1CCCCCCCCCC3C3C3CC3C3CC2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s7;s7;s8;s12;s13;s14;s14;s1s2s16;s1;s18;s19;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;s15;s15;s16;s18;s18;s20;/rC:3.2586,-1.2019,1.2141;2.9858,-1.5398,-.9796;-3.9417,.2339,.0584;-3.0598,1.051,1.0121;-2.7059,2.4518,.5138;-1.737,2.4864,-.6698;-.3855,1.8005,-.452;-3.6924,-1.2809,.2226;-5.4164,.5683,.2527;.4592,1.8712,-1.7199;.3821,2.3813,.7302;-2.3803,-1.6509,-.3803;-1.2514,-1.8523,.304;.0791,-1.9209,-.2942;.1722,-2.1051,-1.7768;1.1241,-1.7081,.5299;2.5176,-1.4998,.1278;4.595,-.7927,.9737;4.6572,.5714,.4637;4.7051,1.7006,.0634;-3.6779,.4925,-.9741;-3.5757,1.1305,1.9749;-2.1338,.5111,1.2221;-3.6197,2.9854,.2329;-2.2833,3.0234,1.3441;-1.56,3.5338,-.9399;-2.2149,2.0378,-1.5474;-.5661,.7422,-.2443;-4.4961,-1.8342,-.2725;-3.7283,-1.5477,1.2831;-6.0427,.0694,-.4884;-5.7614,.259,1.2418;-5.5962,1.6406,.1636;-.0697,1.4494,-2.5772;1.3938,1.3193,-1.6046;.7118,2.9048,-1.9697;-.1504,2.2534,1.6737;1.3541,1.897,.8399;.5598,3.4515,.5954;-2.347,-1.6303,-1.4658;-1.2914,-1.8423,1.3896;-.1168,-1.1832,-2.2879;-.5154,-2.8857,-2.1032;1.1725,-2.3585,-2.1047;.9268,-1.5824,1.5878;5.1038,-1.4715,.2856;5.0964,-.8511,1.94;4.742,2.6977,-.3039; -853.22473474 1599.61149674 -2452.83623149 -4333.42389541 1880.58766393 -1702.41708714 849.19235240 2.00474849 76.000186219240 76.000186219240 152.000372438479 -85.615742286491 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -524.6418 -522.8137 -283.1565 -281.9199 -280.7212 -280.0459 -279.8827 -279.8637 -279.8531 -279.8039 -279.7739 -279.6608 -279.4479 -279.4023 -279.3511 -279.3387 -279.3315 -279.2487 -278.9808 -278.9705 -33.5387 -30.9402 -26.3205 -25.7402 -25.1675 -24.8101 -24.1183 -23.3728 -23.0253 -22.1841 -21.8305 -21.5417 -21.4101 -20.0874 -19.5515 -18.6417 -18.4432 -17.7937 -17.4786 -17.4074 -16.5971 -16.4442 -16.3166 -15.6976 -15.5712 -15.4213 -15.2210 -14.7926 -14.5465 -14.4867 -14.3737 -14.0142 -13.9706 -13.8985 -13.7486 -13.0880 -12.9396 -12.8966 -12.8571 -12.7483 -12.4732 -12.4013 -12.2336 -12.0541 -11.5365 -11.4894 -11.3162 -11.2680 -11.2056 -10.8114 -10.7252 -10.5035 -10.4997 -10.1910 -9.9608 -8.7732 0.2268 2.6062 2.8584 2.9727 3.1672 3.1929 3.3165 3.5453 3.8295 4.0226 4.1506 4.2148 4.3731 4.4266 4.5129 4.6999 4.8991 4.9997 5.0377 5.2149 5.2747 5.3733 5.5313 5.6840 5.7321 5.8684 5.9346 6.1118 6.2143 6.3234 6.4181 6.4574 6.5739 6.7281 6.8800 6.8901 6.9801 7.0762 7.2736 7.3984 7.5272 7.6014 7.7810 7.8503 8.1251 8.2572 8.3547 8.4706 8.5818 8.6817 8.8609 8.9968 9.0869 9.4253 9.5163 9.5524 9.7279 9.8678 10.0238 10.0817 10.2988 10.3796 10.4705 10.5970 10.7066 11.0260 11.0362 11.1111 11.3224 11.4167 11.5504 11.7028 11.9190 12.0176 12.2846 12.3320 12.4525 12.5594 12.6694 12.8872 12.9410 13.0344 13.1016 13.1292 13.2086 13.3375 13.4290 13.5011 13.6597 13.7351 13.8501 13.9455 14.1056 14.1158 14.2134 14.2507 14.3497 14.3543 14.4078 14.5827 14.7004 14.7636 14.9036 14.9507 15.0848 15.1984 15.2942 15.3818 15.4321 15.6153 15.6320 15.7049 15.7594 15.8431 15.9998 16.2036 16.2830 16.3484 16.4908 16.5683 16.6429 16.6548 17.1498 17.2429 17.4138 17.4906 17.6184 17.7615 17.8564 18.0704 18.2401 18.2928 18.4685 18.6383 18.8410 18.8944 19.1629 19.2989 19.4832 19.5897 19.7409 19.9913 20.0768 20.2780 20.3186 20.6065 20.7271 20.9053 20.9412 21.1877 21.6369 21.6505 21.8481 22.1127 22.3973 22.4860 22.5489 22.8514 22.8626 22.8743 23.0693 23.3530 23.4951 23.7919 23.9402 24.2661 24.3442 24.4359 24.5205 24.6821 24.7459 25.0975 25.2036 25.6103 25.7520 25.8659 26.0150 26.1402 26.2273 26.3581 26.5935 26.7613 26.8998 27.0396 27.0603 27.1865 27.3483 27.5949 27.7882 28.1618 28.2391 28.3329 28.4437 28.6375 28.7407 28.8379 29.0408 29.1507 29.2903 29.4142 29.4435 29.6374 29.7872 29.9239 30.1002 30.2049 30.2598 30.4109 30.7232 30.9201 30.9984 31.0531 31.3035 31.5029 31.5789 31.7721 31.9446 32.1142 32.2661 32.3323 32.4904 32.5728 32.6805 32.9514 33.0260 33.2539 33.3102 33.3904 33.6011 33.6693 33.9194 34.0005 34.1499 34.4574 34.5606 34.6827 34.6985 34.9819 35.1100 35.2191 35.3907 35.5217 35.7309 35.8357 35.8495 36.2696 36.3330 36.4753 36.5982 36.6649 36.7870 37.1288 37.1652 37.3309 37.4923 37.5619 37.9581 37.9794 38.2761 38.4038 38.4374 38.6990 38.8035 38.9105 39.0371 39.2140 39.2563 39.5956 39.6027 39.7591 39.8603 40.0870 40.3567 40.3953 40.5119 40.5312 40.9142 41.0214 41.2470 41.2780 41.4644 41.6945 41.8419 41.9496 42.0606 42.2509 42.2915 42.3742 42.6065 42.7311 42.8401 42.9935 43.1168 43.2734 43.3521 43.3883 43.5754 43.7849 43.8511 43.9222 44.0862 44.2871 44.3086 44.4572 44.5934 44.5989 44.7211 44.8502 44.9401 45.1161 45.3284 45.5044 45.7383 45.8527 46.0302 46.1406 46.4021 46.5928 46.8158 47.0183 47.0543 47.1960 47.3555 47.4562 47.7169 48.0271 48.0835 48.2206 48.3555 48.5585 48.8576 49.0984 49.1619 49.3219 49.4771 49.6356 49.9596 50.2204 50.6146 50.7118 50.9790 51.2030 51.7907 51.9050 52.1155 52.3779 52.5681 52.8220 52.9208 53.3320 53.5229 53.7822 53.9010 54.0906 54.3838 54.8540 54.9192 55.3607 55.7754 56.0652 56.3217 56.9049 57.1760 57.4626 57.8626 58.1280 58.3094 58.5523 58.8013 59.1462 59.4930 59.5398 60.0030 60.1765 60.6295 60.6891 60.8584 61.2538 61.4617 61.6005 61.9883 62.1374 62.4371 62.7699 63.3566 63.5071 63.6481 64.4519 64.7841 64.8881 65.0567 65.2623 65.3941 66.0632 66.6634 66.9705 67.2185 67.8924 68.0351 68.4072 69.0068 69.2185 69.5600 69.7122 69.9588 70.0071 70.5522 70.9492 71.0352 71.1103 71.3203 71.5751 71.7304 71.8391 71.9710 72.1723 72.4883 72.7495 72.8067 72.8984 73.0636 73.5046 73.7861 73.9605 74.1686 74.4255 74.5577 74.7508 74.9750 75.3302 75.4158 75.6985 75.9391 76.0112 76.2703 76.4082 76.5676 76.6476 76.7413 76.8476 77.1502 77.2507 77.5170 77.6547 78.0179 78.1395 78.2704 78.4684 78.5723 78.6750 78.8136 79.0928 79.2400 79.2975 79.4792 79.6413 79.7138 79.8927 80.0466 80.1463 80.3424 80.5228 80.5687 80.7755 81.0085 81.2806 81.3604 81.4398 81.5751 81.7442 81.8442 81.9476 82.0187 82.2175 82.2911 82.3490 82.5649 82.5789 82.7606 83.0115 83.2168 83.3059 83.5178 83.5798 83.6555 83.7050 83.7831 83.9277 84.1151 84.2902 84.3912 84.5269 84.6571 84.7400 84.9606 85.0780 85.2705 85.4583 85.4832 85.7419 85.7719 85.9035 86.0425 86.2068 86.2978 86.4072 86.6728 86.7417 86.7667 86.9250 87.0994 87.1841 87.4249 87.6050 87.7320 87.9950 88.1056 88.2190 88.4871 88.5556 88.7056 88.8865 89.1640 89.1840 89.2290 89.4428 89.5190 89.6335 89.8631 90.1790 90.2836 90.3355 90.3611 90.5346 90.8658 91.0386 91.1323 91.3270 91.5190 91.6640 91.8440 92.0580 92.3364 92.3997 92.6357 92.8083 92.8805 93.0358 93.1607 93.2558 93.3141 93.4781 93.6003 93.8213 93.9410 94.0212 94.3301 94.4691 94.6179 94.7860 94.8828 94.9881 95.1092 95.2667 95.4285 95.6044 95.7030 95.9287 96.0694 96.2346 96.4476 96.5561 96.7559 96.9321 97.0349 97.1862 97.4959 97.5465 97.9522 98.0416 98.1219 98.2457 98.4781 98.5141 98.7803 98.8776 98.9667 99.0631 99.3194 99.7097 99.7485 99.8489 99.9981 100.1642 100.2716 100.4011 100.5194 100.7862 101.0730 101.2653 101.3751 101.5854 101.7574 101.8737 101.9565 102.2073 102.5421 102.6947 102.8482 102.9179 103.0644 103.1564 103.3158 103.5738 103.6930 103.7999 103.9601 104.1865 104.2505 104.5959 104.7815 105.1043 105.2519 105.3730 105.5127 105.7469 106.1564 106.2462 106.3167 106.5182 106.8199 106.8321 107.0450 107.2369 107.3555 107.4827 107.7277 108.0469 108.1562 108.2704 108.4239 108.6883 108.7908 108.9733 109.1065 109.1750 109.3648 109.5103 109.7267 109.9978 110.2161 110.2974 110.3460 110.7479 110.8925 111.0359 111.1224 111.2578 111.5963 111.6972 111.9588 112.2183 112.3249 112.3720 112.4800 112.6621 112.6950 112.8876 113.1341 113.4132 113.5386 113.5720 113.7102 113.8307 114.0589 114.1745 114.2956 114.3661 114.5957 114.7245 114.9741 115.0519 115.1677 115.1869 115.4550 115.5865 115.8675 115.9914 116.1429 116.2436 116.4293 116.5886 116.7915 116.9041 117.0396 117.1515 117.2990 117.4281 117.6494 117.7734 117.9907 118.1005 118.2513 118.4160 118.4382 118.6217 118.7963 118.8997 119.0767 119.3730 119.5964 119.6659 119.7074 119.8619 120.0229 120.2725 120.7054 120.8004 120.8751 121.0255 121.2319 121.3973 121.4736 121.5137 121.8207 122.1003 122.1201 122.1430 122.4905 122.7533 122.9799 123.1614 123.5869 123.8090 124.0576 124.3053 124.4402 124.5273 124.7789 125.1219 125.4218 125.8329 126.0257 126.4091 126.4798 126.5117 127.0734 127.3020 127.4946 127.6447 128.0502 128.2298 128.3078 128.7285 129.0345 129.1587 129.5119 129.6890 130.1068 130.1484 130.3365 130.4902 130.5231 130.8659 131.0622 131.1260 131.4813 131.7837 131.8360 131.9027 131.9484 132.4394 132.5923 132.8321 133.0851 133.3482 133.4732 133.8432 133.9385 134.0519 134.2996 134.4507 135.0298 135.1116 135.2514 135.6664 135.8027 136.0428 136.2964 136.3917 136.4923 136.9165 137.0947 137.5109 137.6586 137.8154 138.0523 138.1295 138.8019 139.0749 139.1826 139.4988 140.0864 140.3131 140.4660 140.7007 140.8282 141.0635 141.2926 141.3793 141.7010 141.8214 142.1121 142.3304 142.6957 142.7900 143.0134 143.1816 143.3837 143.5161 144.2824 144.7749 145.0519 145.1286 145.5282 145.6254 146.0156 146.1802 146.5092 146.6176 147.0755 147.2433 147.3847 147.5620 147.6908 147.7846 147.9147 148.5452 148.6714 148.9028 149.0161 149.3865 149.4841 149.7823 149.9360 150.1998 150.4273 150.5509 150.8792 151.0398 151.3172 151.3960 151.4778 151.5422 151.7954 152.2888 152.4803 152.8788 153.0479 153.2925 153.3858 153.6721 153.8291 154.0526 154.3133 154.6293 154.9665 155.0810 155.3436 155.6234 155.8294 155.9058 156.2451 156.6538 156.9133 157.2162 157.3537 157.5864 157.9710 158.4687 158.5800 158.6866 158.9384 159.1223 159.2858 159.8517 159.8809 160.5138 160.7282 161.0917 161.3467 161.3821 161.6512 162.2617 163.0767 163.2580 164.3516 165.4802 167.9478 168.6412 171.7156 172.7422 173.0849 177.3407 178.6802 179.4113 182.8248 186.0482 186.5825 188.7744 192.8316 193.3437 196.4838 199.1818 204.8321 206.6965 627.1018 630.8274 634.3071 634.6655 637.0070 637.3617 639.9464 641.1081 641.2781 641.8369 643.0102 643.4226 644.0135 647.0452 648.2308 648.4773 650.4844 651.4362 1200.2763 1209.2125 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 45 46 47 O O C 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 H H H H H H -0.261430 -0.381021 0.040940 -0.158340 -0.178283 -0.159445 0.140828 -0.130325 -0.275256 -0.288327 -0.267804 -0.079370 -0.129507 0.044686 -0.260894 -0.174335 0.414202 0.003315 -0.349473 0.040311 0.045418 0.084039 0.074968 0.075150 0.083667 0.075407 0.067455 -0.076300 0.082149 0.077921 0.082537 0.078001 0.085897 0.076943 0.096563 0.084101 0.077979 0.080239 0.083969 0.094863 0.086757 0.092729 0.100911 0.120032 0.095592 0.127028 0.117266 0.238248 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 O O C 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 H H H H H H 8.2614 8.3810 5.9591 6.1583 6.1783 6.1594 5.8592 6.1303 6.2753 6.2883 6.2678 6.0794 6.1295 5.9553 6.2609 6.1743 5.5858 5.9967 6.3495 5.9597 0.9546 0.9160 0.9250 0.9249 0.9163 0.9246 0.9325 1.0763 0.9179 0.9221 0.9175 0.9220 0.9141 0.9231 0.9034 0.9159 0.9220 0.9198 0.9160 0.9051 0.9132 0.9073 0.8991 0.8800 0.9044 0.8730 0.8827 0.7618 8.0000 8.0000 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 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.2614 -0.3810 0.0409 -0.1583 -0.1783 -0.1594 0.1408 -0.1303 -0.2753 -0.2883 -0.2678 -0.0794 -0.1295 0.0447 -0.2609 -0.1743 0.4142 0.0033 -0.3495 0.0403 0.0454 0.0840 0.0750 0.0751 0.0837 0.0754 0.0675 -0.0763 0.0821 0.0779 0.0825 0.0780 0.0859 0.0769 0.0966 0.0841 0.0780 0.0802 0.0840 0.0949 0.0868 0.0927 0.1009 0.1200 0.0956 0.1270 0.1173 0.2382 2.1220 2.1087 3.7668 3.8493 3.9501 3.8752 3.7768 3.9387 3.9456 3.9343 3.9411 3.8347 3.9193 3.6559 3.9276 3.7877 4.1931 3.9691 3.7677 3.7263 1.0227 1.0096 1.0100 1.0127 1.0032 1.0155 1.0112 1.0628 1.0112 1.0153 1.0072 1.0047 1.0074 1.0060 1.0092 1.0100 1.0057 1.0151 1.0058 1.0122 1.0244 0.9950 0.9988 1.0336 1.0370 1.0016 0.9851 0.9766 2.1220 2.1087 3.7668 3.8493 3.9501 3.8752 3.7768 3.9387 3.9456 3.9343 3.9411 3.8347 3.9193 3.6559 3.9276 3.7877 4.1931 3.9691 3.7677 3.7263 1.0227 1.0096 1.0100 1.0127 1.0032 1.0155 1.0112 1.0628 1.0112 1.0153 1.0072 1.0047 1.0074 1.0060 1.0092 1.0100 1.0057 1.0151 1.0058 1.0122 1.0244 0.9950 0.9988 1.0336 1.0370 1.0016 0.9851 0.9766 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.1307 0.9427 1.9296 0.9176 0.9016 0.9317 1.0217 0.9251 0.9924 1.0061 0.9307 1.0091 1.0158 0.9368 0.9959 1.0090 0.9351 0.9397 0.9950 0.9581 1.0156 1.0015 1.0015 0.9917 0.9972 1.0002 1.0019 0.9880 0.9936 0.9963 0.9902 1.8173 0.9879 1.0311 1.0012 0.9373 1.6580 0.9737 1.0030 0.9854 1.0772 1.0043 1.0150 1.0394 0.9696 2.7844 0.9348 0 16 0 17 1 16 2 3 2 7 2 8 2 20 3 4 3 21 3 22 4 5 4 23 4 24 5 6 5 25 5 26 6 9 6 10 6 27 7 11 7 28 7 29 8 30 8 31 8 32 9 33 9 34 9 35 10 36 10 37 10 38 11 12 11 39 12 13 12 40 13 14 13 15 14 41 14 42 14 43 15 16 15 44 17 18 17 45 17 46 18 19 19 47 -0.025598268 -853.250333010469 -26.85568 26.12553 -0.73015 14.31036 -14.20918 0.10118 -2.92536 3.26607 0.34070 0.81206 2.06409