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:.1874,1.0344,1.6131;-.115,-1.0056,.7442;2.1189,2.6127,-.1068;2.8657,-1.7159,1.11;2.3548,.5309,.8318;3.6248,-.4748,-.6735;-2.0783,.9542,-.9308;-2.7916,-.1764,-.2612;-1.8307,.6574,.5431;-2.8281,2.2304,-1.2199;-1.0033,.6489,-1.9452;-4.2512,-.1182,.019;-.5317,.1069,.9621;-4.8411,-.5214,1.1472;-6.3265,-.4334,1.3241;-4.0975,-1.09,2.3162;1.5187,.7197,1.9815;2.5382,1.4807,-.1388;2.9404,-.6893,.4726;3.3336,.8241,-1.2309;4.0986,-1.5625,-1.4963;3.0538,-2.0892,-2.3723;2.1773,-2.4861,-3.0917;-2.4138,-1.1612,-.5271;-2.2547,1.3827,1.2293;-3.3469,2.1624,-2.1783;-3.5695,2.4613,-.4551;-2.1384,3.0743,-1.278;-1.4388,.6132,-2.9455;-.2377,1.4281,-1.9489;-.5103,-.3074,-1.775;-4.8789,.264,-.7817;-6.8212,-.008,.4511;-6.7583,-1.4198,1.5111;-6.58,.1824,2.1907;-3.0271,-1.1831,2.1446;-4.2463,-.4731,3.2062;-4.4826,-2.0823,2.5642;1.8623,1.5751,2.5574;1.5722,-.1696,2.6077;2.7261,.7604,-2.139;4.2374,1.3912,-1.4587;4.4871,-2.3543,-.856;4.9411,-1.2059,-2.0901;1.4028,-2.8609,-3.7231; 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 2006.2046863694 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 1.485e-05 Time for diagonalization 0.649 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.763 sec Total time needed 1.429 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:.1874,1.0344,1.6131;-.115,-1.0056,.7442;2.1189,2.6127,-.1068;2.8657,-1.7159,1.11;2.3548,.5309,.8318;3.6248,-.4748,-.6735;-2.0783,.9542,-.9308;-2.7916,-.1764,-.2612;-1.8307,.6574,.5431;-2.8281,2.2304,-1.2199;-1.0033,.6489,-1.9452;-4.2512,-.1182,.019;-.5317,.1069,.9621;-4.8411,-.5214,1.1472;-6.3265,-.4334,1.3241;-4.0975,-1.09,2.3162;1.5187,.7197,1.9815;2.5382,1.4807,-.1388;2.9403,-.6893,.4726;3.3336,.8241,-1.2309;4.0986,-1.5625,-1.4963;3.0538,-2.0892,-2.3723;2.1773,-2.4861,-3.0917;-2.4138,-1.1612,-.5271;-2.2547,1.3827,1.2293;-3.3469,2.1624,-2.1783;-3.5695,2.4613,-.4551;-2.1384,3.0743,-1.278;-1.4388,.6132,-2.9455;-.2377,1.4281,-1.9489;-.5103,-.3074,-1.775;-4.8789,.264,-.7817;-6.8212,-.008,.4511;-6.7583,-1.4198,1.5111;-6.58,.1824,2.1907;-3.0271,-1.1831,2.1446;-4.2463,-.4731,3.2062;-4.4826,-2.0823,2.5642;1.8623,1.5751,2.5574;1.5722,-.1696,2.6077;2.7261,.7604,-2.139;4.2374,1.3912,-1.4587;4.4871,-2.3543,-.856;4.9411,-1.2059,-2.0901;1.4028,-2.8609,-3.7231; 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 cpcm smd true smdsolvent "WATER" 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:.1874,1.0344,1.6131;-.115,-1.0056,.7442;2.1189,2.6127,-.1068;2.8657,-1.7159,1.11;2.3548,.5309,.8318;3.6248,-.4748,-.6735;-2.0783,.9542,-.9308;-2.7916,-.1764,-.2612;-1.8307,.6574,.5431;-2.8281,2.2304,-1.2199;-1.0033,.6489,-1.9452;-4.2512,-.1182,.019;-.5317,.1069,.9621;-4.8411,-.5214,1.1472;-6.3265,-.4334,1.3241;-4.0975,-1.09,2.3162;1.5187,.7197,1.9815;2.5382,1.4807,-.1388;2.9404,-.6893,.4726;3.3336,.8241,-1.2309;4.0986,-1.5625,-1.4963;3.0538,-2.0892,-2.3723;2.1773,-2.4861,-3.0917;-2.4138,-1.1612,-.5271;-2.2547,1.3827,1.2293;-3.3469,2.1624,-2.1783;-3.5695,2.4613,-.4551;-2.1384,3.0743,-1.278;-1.4388,.6132,-2.9455;-.2377,1.4281,-1.9489;-.5103,-.3074,-1.775;-4.8789,.264,-.7817;-6.8212,-.008,.4511;-6.7583,-1.4198,1.5111;-6.58,.1824,2.1907;-3.0271,-1.1831,2.1446;-4.2463,-.4731,3.2062;-4.4826,-2.0823,2.5642;1.8623,1.5751,2.5574;1.5722,-.1696,2.6077;2.7261,.7604,-2.139;4.2374,1.3912,-1.4587;4.4871,-2.3543,-.856;4.9411,-1.2059,-2.0901;1.4028,-2.8609,-3.7231; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O N C H 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2717 GEPOL Volume 2171.7796 GEPOL Surface-area 1307.1788 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1071.53823687 2006.20468637 -3077.74292324 -5445.49197477 2367.74905153 -0.05391469 -2138.40503743 1066.86680056 2.00437865 85.000120894407 85.000120894407 170.000241788814 -102.624858915878 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 -524.9604 -523.4298 -523.3029 -523.1448 -394.2438 -393.8394 -283.8361 -283.5567 -283.3981 -282.4776 -281.4348 -281.0896 -280.2952 -280.0548 -279.9663 -279.8389 -279.7503 -279.7487 -279.2410 -279.1751 -279.1605 -279.1301 -279.1297 -34.0190 -33.1172 -32.3239 -31.3883 -30.4051 -28.9441 -27.3894 -25.2052 -25.1134 -23.9296 -23.4823 -23.0739 -22.5641 -22.0297 -21.7607 -21.7340 -20.8651 -20.3069 -19.3322 -18.3297 -18.0072 -17.7351 -17.4422 -17.1871 -17.0194 -16.5622 -16.4709 -16.3222 -15.9396 -15.6913 -15.4134 -15.3677 -15.2106 -15.0823 -14.9042 -14.6683 -14.4379 -14.3086 -14.2019 -14.0697 -13.8170 -13.5885 -13.5120 -13.1647 -12.9104 -12.8590 -12.7992 -12.4251 -12.3166 -12.0335 -11.8619 -11.5176 -11.1805 -10.9517 -10.7671 -10.6971 -10.3884 -10.3573 -10.3117 -10.0054 -9.7511 -8.7179 1.5222 1.9328 2.6065 2.6691 2.9008 3.1415 3.3235 3.5502 3.8715 4.0703 4.2702 4.2859 4.3821 4.6757 4.7227 4.8530 4.9040 4.9625 5.1442 5.2433 5.2998 5.4772 5.5752 5.6628 5.7021 5.9351 6.0568 6.0966 6.2909 6.3782 6.5010 6.6043 6.7127 6.7791 6.8245 6.9521 7.1072 7.2589 7.3474 7.4240 7.6707 7.7107 7.7633 7.9841 8.1555 8.2308 8.2966 8.3816 8.4733 8.6813 8.9348 9.0018 9.3075 9.3647 9.6883 9.8755 9.9351 9.9631 10.1259 10.2500 10.3232 10.4657 10.5098 10.7257 10.8232 10.9316 11.0156 11.0487 11.1493 11.3309 11.4359 11.5548 11.6401 11.7968 12.0482 12.1572 12.2520 12.4421 12.5158 12.6058 12.8063 12.8194 13.0447 13.2089 13.2821 13.2922 13.4437 13.5322 13.5840 13.7093 13.8688 13.8965 14.0000 14.0347 14.1709 14.3249 14.3872 14.4281 14.5954 14.6803 14.7719 14.9171 14.9818 15.0096 15.1885 15.2573 15.3011 15.4138 15.4363 15.5114 15.6057 15.6978 15.7921 15.9146 16.0081 16.0863 16.3118 16.4553 16.6446 16.6758 16.7240 16.9431 17.0244 17.2576 17.4153 17.5320 17.7017 17.7706 17.8755 17.9947 18.0754 18.2742 18.3681 18.4224 18.5032 18.6646 18.7483 18.9612 19.2716 19.3972 19.4342 19.6413 19.7352 19.9575 20.0843 20.1745 20.4844 20.6991 20.7501 20.9096 21.1855 21.2939 21.4520 21.7454 21.8176 22.0437 22.2273 22.4268 22.7449 22.8628 23.0167 23.3013 23.7055 23.7186 23.8558 24.1500 24.2761 24.4295 24.5493 24.6813 24.9457 25.1878 25.4280 25.5961 25.6679 25.9058 26.1524 26.2901 26.4126 26.5566 26.7310 26.8821 27.0019 27.1513 27.4401 27.5450 27.7251 27.7679 28.0114 28.1513 28.3417 28.4053 28.5353 28.6490 28.8200 28.9040 29.0267 29.2064 29.2708 29.4157 29.4538 29.6905 29.7919 30.0273 30.0797 30.2757 30.3981 30.5011 30.8043 30.8871 30.9860 31.0407 31.3496 31.5419 31.5952 31.7541 31.8118 31.9908 32.1411 32.2582 32.3377 32.5090 32.5468 32.6959 32.8162 32.9948 33.1625 33.2081 33.5839 33.6604 33.7744 33.8460 33.9162 34.0048 34.2582 34.3759 34.6074 34.9059 35.0779 35.2516 35.3200 35.6079 35.7211 35.8192 35.9748 36.1712 36.2943 36.4861 36.6242 36.8281 37.0041 37.1463 37.2660 37.7104 37.9704 38.0134 38.2602 38.4583 38.5474 38.6927 38.8107 38.8648 39.1911 39.3244 39.4546 39.5567 39.7270 39.7762 40.0933 40.2558 40.3894 40.4848 40.5115 40.9425 41.2784 41.3633 41.4416 41.5420 41.7820 41.9684 42.0092 42.2132 42.3260 42.4582 42.5650 42.7026 42.7593 42.9450 42.9748 43.2107 43.2466 43.3924 43.5382 43.6300 43.7094 43.9556 44.0813 44.3995 44.4579 44.6031 44.6382 44.6880 44.9092 44.9879 45.1440 45.3568 45.5109 45.5574 45.7071 45.7979 45.8967 46.0859 46.1943 46.3590 46.4435 46.7091 47.0464 47.1737 47.2579 47.4396 47.6463 47.8426 47.9701 48.3288 48.4028 48.7316 48.8057 48.8306 49.1592 49.2555 49.3956 49.4618 49.9582 50.1342 50.2236 50.6465 50.8284 51.2950 51.5001 51.7149 52.0177 52.3698 52.4462 52.7481 52.9001 53.1874 53.4676 53.8008 53.8464 54.0938 54.4857 54.9266 55.1036 55.4009 55.7488 55.9847 56.3624 56.5043 56.7872 57.1436 57.2212 57.4423 57.9805 58.4749 58.7236 58.8673 59.1622 59.3599 59.5612 59.8167 59.9862 60.3222 60.5621 60.7867 60.8782 61.2895 61.7704 61.7879 62.1708 62.2362 62.6906 62.8478 63.1928 63.5339 63.8633 64.1136 64.4206 64.5373 64.7997 65.0209 65.0810 65.3468 65.8277 66.4177 66.5578 66.7753 67.1419 67.6968 67.8930 68.3929 68.8933 69.1963 69.5690 69.7831 70.0341 70.1198 70.3802 70.7384 70.7878 71.0220 71.2497 71.3361 71.4052 71.7952 71.9124 72.4226 72.6514 72.8027 72.9784 73.2728 73.3991 73.6064 73.6793 74.0370 74.1893 74.3223 74.4057 74.5894 74.7463 74.7941 75.1599 75.5862 75.6731 75.8762 76.0733 76.3923 76.5613 76.9005 76.9377 77.0427 77.2324 77.5351 77.8084 78.0034 78.2055 78.3499 78.4930 78.6728 78.7617 78.9437 79.0687 79.3535 79.4251 79.5522 79.7156 79.8747 79.9600 80.2292 80.3402 80.5425 80.6998 80.7934 80.9803 81.1017 81.2330 81.3138 81.3644 81.5465 81.7130 81.9442 82.1873 82.3254 82.4306 82.5395 82.5853 82.6667 82.9161 83.0406 83.2148 83.4074 83.5112 83.6550 83.7009 83.7825 83.8228 84.0121 84.0984 84.1347 84.3655 84.5048 84.6482 84.8318 84.9773 85.0973 85.2150 85.3739 85.5335 85.6566 85.8688 86.0908 86.2776 86.3807 86.4538 86.6769 86.9177 86.9644 87.0687 87.1172 87.3532 87.3898 87.5850 87.6808 87.8080 87.9572 87.9952 88.2657 88.3753 88.4448 88.6134 88.9119 89.0808 89.2912 89.5204 89.6360 89.7584 89.9128 90.0470 90.3678 90.5388 90.6009 90.7034 90.9254 91.2204 91.2881 91.4486 91.4726 91.7737 91.8768 92.0097 92.1842 92.3303 92.5767 92.7551 92.8574 92.8800 92.9683 93.2162 93.3203 93.4923 93.5580 93.6694 93.8118 94.1211 94.3362 94.4493 94.6601 94.7096 94.9231 94.9985 95.1706 95.2051 95.5458 95.8102 95.9257 96.1471 96.2550 96.2779 96.6245 96.7765 97.0044 97.0561 97.0900 97.2554 97.3359 97.5308 97.5669 97.7919 97.9443 98.3528 98.4780 98.5723 98.6672 99.0626 99.2525 99.4797 99.5582 99.7081 99.7553 99.9471 100.0351 100.1875 100.3624 100.8922 100.9593 101.1701 101.2972 101.3542 101.4596 101.5089 101.6988 101.8326 101.9343 102.0838 102.3365 102.4216 102.5150 102.7166 103.0969 103.3191 103.4686 103.7919 103.8571 104.1510 104.3757 104.6679 104.8708 105.0358 105.1539 105.3398 105.6132 105.9953 106.0984 106.1843 106.4042 106.4836 106.9446 107.2577 107.5384 107.7064 107.9508 108.1321 108.2107 108.4297 108.5157 108.5938 108.9456 109.0904 109.3092 109.4104 109.6276 109.7580 109.8166 110.2367 110.4149 110.5712 110.6802 110.9461 110.9967 111.1289 111.2905 111.5336 111.7264 111.9569 112.1706 112.3680 112.4541 112.5302 112.6965 112.8703 112.9654 113.1516 113.5244 113.5769 113.6713 113.8604 113.9569 114.1378 114.6105 114.7052 114.7763 114.9700 115.0314 115.1876 115.3915 115.5910 115.7472 115.8014 116.0862 116.2495 116.3794 116.4631 116.7233 117.0331 117.1258 117.1889 117.3117 117.4200 117.5031 117.7014 117.9071 118.0067 118.1005 118.2882 118.4034 118.7804 118.9841 119.1616 119.4233 119.5158 119.7901 120.1587 120.4050 120.5187 120.5718 120.8831 121.1010 121.2436 121.7176 121.8188 122.1326 122.3136 122.5227 122.6664 123.0095 123.2948 123.6970 124.0690 124.2490 124.4917 124.5593 124.8600 125.0807 125.2990 125.7117 125.9662 126.3297 126.5663 126.8702 127.0839 127.4292 127.9566 128.2210 128.3644 128.7426 129.0041 129.0785 129.2927 129.6431 129.9200 130.0181 130.2835 130.4301 130.4977 130.8248 131.0468 131.0974 131.3065 131.5058 131.7618 131.9764 132.3135 132.4664 133.2700 133.4147 133.7670 133.8918 134.2111 134.4071 134.8674 134.9642 135.0805 135.2778 135.4188 136.0172 136.0663 136.5699 137.0526 137.7374 137.9853 138.1319 138.4608 138.6723 139.1959 139.6173 139.8929 139.9569 140.1438 140.3124 140.8999 141.1414 141.4369 141.5749 141.6782 141.8468 141.9903 142.2077 142.6429 142.7947 143.0042 143.0590 143.3324 143.4391 143.6798 143.7839 143.9830 144.2235 144.3519 144.6809 144.8175 144.9584 145.1987 145.4182 145.4809 145.6401 145.9197 146.1133 146.2579 146.3623 146.5842 146.6353 146.9784 147.0421 147.3143 147.5508 147.6336 148.1577 148.3278 148.3710 148.6998 149.0060 149.1935 149.3140 149.6239 149.8801 149.9201 150.0424 150.1438 150.2167 150.4664 150.5356 150.7463 151.1095 151.1523 151.3506 151.5166 151.7979 152.0081 152.5324 152.6206 153.0671 153.4017 153.5532 153.7817 153.9658 154.1340 154.9103 154.9836 155.0776 155.1116 155.3433 155.5445 155.8685 156.5696 156.8414 157.1993 157.6169 157.8080 157.9108 158.0554 158.5331 158.9784 159.0262 159.4068 159.7534 159.8941 160.3004 160.5262 160.8039 160.9641 161.0717 161.7429 162.0180 162.5981 163.7645 164.7989 165.5858 166.3156 166.7990 167.8115 168.7808 169.5750 170.9064 172.1537 172.3428 172.5955 173.6340 175.6273 175.9703 176.0961 176.8534 178.0110 179.1918 179.6394 180.8289 181.9108 182.9907 185.9571 186.8629 187.6083 188.2602 188.7187 189.3133 191.7967 192.3256 193.1718 194.9510 195.7681 196.3033 196.5209 199.1801 200.1846 204.2381 206.2164 621.1036 626.5772 631.3768 635.0094 635.4595 639.1130 639.9877 642.4652 643.2711 643.6285 644.9755 645.2981 648.3434 648.6448 649.7549 650.8448 651.5816 902.5462 903.8768 1199.6630 1200.1398 1202.2794 1210.1018 -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 -0.277812 -0.476606 -0.474071 -0.505841 -0.113071 -0.160991 0.161609 0.004046 -0.158554 -0.286109 -0.278168 -0.306099 0.424305 -0.024418 -0.229609 -0.234487 0.068881 0.293740 0.398890 0.005599 -0.030154 -0.414497 0.029364 0.103406 0.107443 0.099661 0.094190 0.098538 0.104496 0.095054 0.083755 0.125286 0.089687 0.096993 0.094700 0.080414 0.098574 0.102013 0.152533 0.138510 0.128230 0.128845 0.135324 0.140732 0.285667 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 8.2778 8.4766 8.4741 8.5058 7.1131 7.1610 5.8384 5.9960 6.1586 6.2861 6.2782 6.3061 5.5757 6.0244 6.2296 6.2345 5.9311 5.7063 5.6011 5.9944 6.0302 6.4145 5.9706 0.8966 0.8926 0.9003 0.9058 0.9015 0.8955 0.9049 0.9162 0.8747 0.9103 0.9030 0.9053 0.9196 0.9014 0.8980 0.8475 0.8615 0.8718 0.8712 0.8647 0.8593 0.7143 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 -0.2778 -0.4766 -0.4741 -0.5058 -0.1131 -0.1610 0.1616 0.0040 -0.1586 -0.2861 -0.2782 -0.3061 0.4243 -0.0244 -0.2296 -0.2345 0.0689 0.2937 0.3989 0.0056 -0.0302 -0.4145 0.0294 0.1034 0.1074 0.0997 0.0942 0.0985 0.1045 0.0951 0.0838 0.1253 0.0897 0.0970 0.0947 0.0804 0.0986 0.1020 0.1525 0.1385 0.1282 0.1288 0.1353 0.1407 0.2857 2.1117 2.0243 2.0271 2.0090 3.0995 3.1876 3.7125 3.8042 3.8273 3.8987 3.9014 3.8851 4.1425 3.7224 3.9298 3.9277 3.8891 4.1678 4.3046 3.9199 3.9038 3.7228 3.6154 1.0232 1.0258 0.9999 1.0024 1.0032 1.0024 1.0066 1.0097 1.0029 1.0062 0.9960 0.9970 1.0173 0.9991 0.9996 0.9920 1.0153 0.9997 1.0099 1.0014 0.9877 0.9473 2.1117 2.0243 2.0271 2.0090 3.0995 3.1876 3.7125 3.8042 3.8273 3.8987 3.9014 3.8851 4.1425 3.7224 3.9298 3.9277 3.8891 4.1678 4.3046 3.9199 3.9038 3.7228 3.6154 1.0232 1.0258 0.9999 1.0024 1.0032 1.0024 1.0066 1.0097 1.0029 1.0062 0.9960 0.9970 1.0173 0.9991 0.9996 0.9920 1.0153 0.9997 1.0099 1.0014 0.9877 0.9473 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 1.1552 0.8978 1.8826 1.9218 1.8887 0.9052 1.1265 1.0667 1.2734 0.9401 0.9036 0.9548 0.8483 0.9248 0.9448 0.9402 0.9421 0.9946 1.0034 1.0121 0.9960 0.9904 0.9899 0.9897 0.9983 0.9818 1.8652 0.9952 0.9648 0.9627 0.9984 0.9817 0.9807 0.9972 0.9844 0.9840 0.9720 0.9878 0.9973 0.9620 0.9683 1.0573 -0.1021 1.0014 0.9878 2.7098 0.9532 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 22 20 42 20 43 21 22 22 44 -0.023791565 -1071.562028437310 -29.53767 29.88918 0.35151 2.01184 -1.16609 0.84575 -3.75068 2.64719 -1.10349 1.43407 3.64511