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:.1606,.8829,-.3304;-1.136,2.0442,-1.7251;3.3324,1.9725,.5305;1.7993,-1.7875,-1.5372;2.3476,.3002,-.7003;3.6505,-1.413,-.214;-3.0487,2.2196,.7686;-3.5039,1.132,-.1365;-2.0501,1.1637,.3087;-3.4104,2.1524,2.2328;-2.9728,3.6321,.2446;-4.3845,.0247,.3161;-1.0056,1.4316,-.6883;-4.3247,-1.2249,-.1511;-5.2496,-2.292,.3469;-3.3263,-1.6676,-1.1771;1.2448,1.0166,-1.2446;3.2796,.8264,.1563;2.5299,-1.0783,-.8797;4.2018,-.3031,.5214;4.1355,-2.7636,-.0698;3.9635,-3.2743,1.2877;3.8415,-3.6702,2.415;-3.6409,1.4383,-1.1712;-1.7703,.4428,1.068;-4.4059,2.5686,2.3999;-3.4056,1.134,2.6208;-2.7057,2.7364,2.8271;-3.9057,4.1521,.4701;-2.1652,4.1869,.7257;-2.8264,3.6854,-.8315;-5.1324,.2655,1.0663;-5.919,-1.9267,1.1254;-5.8605,-2.6922,-.466;-4.6864,-3.1363,.7528;-2.833,-.8396,-1.6833;-2.5498,-2.2848,-.7171;-3.8027,-2.2897,-1.9376;.9888,.5997,-2.2176;1.5255,2.0618,-1.3675;5.2282,-.077,.2235;4.1849,-.4686,1.602;5.1933,-2.7993,-.3383;3.6126,-3.4025,-.781;3.7336,-4.0443,3.4088; 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 1918.0794826624 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 0.273 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.292 sec Total time needed 0.575 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:.1606,.8829,-.3304;-1.136,2.0442,-1.7251;3.3324,1.9725,.5305;1.7993,-1.7875,-1.5372;2.3476,.3002,-.7003;3.6505,-1.413,-.214;-3.0487,2.2196,.7686;-3.5039,1.132,-.1365;-2.0501,1.1637,.3087;-3.4104,2.1524,2.2328;-2.9728,3.6321,.2446;-4.3845,.0247,.3161;-1.0056,1.4316,-.6883;-4.3247,-1.2249,-.1511;-5.2496,-2.292,.3469;-3.3263,-1.6676,-1.1771;1.2448,1.0166,-1.2446;3.2796,.8264,.1563;2.5299,-1.0783,-.8797;4.2018,-.3031,.5214;4.1355,-2.7636,-.0698;3.9635,-3.2743,1.2877;3.8415,-3.6702,2.415;-3.6409,1.4383,-1.1712;-1.7703,.4428,1.068;-4.4059,2.5686,2.3999;-3.4056,1.134,2.6208;-2.7057,2.7364,2.8271;-3.9057,4.1521,.4701;-2.1652,4.1869,.7257;-2.8264,3.6854,-.8315;-5.1324,.2655,1.0663;-5.919,-1.9267,1.1254;-5.8605,-2.6922,-.466;-4.6864,-3.1363,.7528;-2.833,-.8396,-1.6833;-2.5498,-2.2848,-.7171;-3.8027,-2.2897,-1.9376;.9888,.5997,-2.2176;1.5255,2.0618,-1.3675;5.2282,-.077,.2235;4.1849,-.4686,1.602;5.1933,-2.7993,-.3383;3.6126,-3.4025,-.781;3.7336,-4.0443,3.4088; 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:.1606,.8829,-.3304;-1.136,2.0442,-1.7251;3.3324,1.9725,.5305;1.7993,-1.7875,-1.5372;2.3476,.3002,-.7003;3.6505,-1.413,-.214;-3.0487,2.2196,.7686;-3.5039,1.132,-.1365;-2.0501,1.1637,.3087;-3.4104,2.1524,2.2328;-2.9728,3.6321,.2446;-4.3845,.0247,.3161;-1.0056,1.4316,-.6883;-4.3247,-1.2249,-.1511;-5.2496,-2.292,.3469;-3.3263,-1.6676,-1.1771;1.2448,1.0166,-1.2446;3.2796,.8264,.1563;2.5299,-1.0783,-.8797;4.2018,-.3031,.5214;4.1355,-2.7636,-.0698;3.9635,-3.2743,1.2877;3.8415,-3.6702,2.415;-3.6409,1.4383,-1.1712;-1.7703,.4428,1.068;-4.4059,2.5686,2.3999;-3.4056,1.134,2.6208;-2.7057,2.7364,2.8271;-3.9057,4.1521,.4701;-2.1652,4.1869,.7257;-2.8264,3.6854,-.8315;-5.1324,.2655,1.0663;-5.919,-1.9267,1.1254;-5.8605,-2.6922,-.466;-4.6864,-3.1363,.7528;-2.833,-.8396,-1.6833;-2.5498,-2.2848,-.7171;-3.8027,-2.2897,-1.9376;.9888,.5997,-2.2176;1.5255,2.0618,-1.3675;5.2282,-.077,.2235;4.1849,-.4686,1.602;5.1933,-2.7993,-.3383;3.6126,-3.4025,-.781;3.7336,-4.0443,3.4088; 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 2714 GEPOL Volume 2181.6494 GEPOL Surface-area 1315.7386 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1071.53996342 1918.07948266 -2989.61944608 -5268.59568533 2278.97623924 -0.04803563 -2138.39901780 1066.85905437 2.00438756 85.000023937812 85.000023937812 170.000047875625 -102.624167399828 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 -524.9393 -523.4425 -523.1805 -523.1464 -394.2542 -393.8973 -283.8562 -283.5091 -283.4312 -282.4528 -281.4744 -281.1260 -280.3033 -280.0718 -279.9725 -279.9120 -279.7599 -279.7580 -279.2336 -279.1652 -279.1417 -279.1382 -279.1259 -33.9572 -33.1616 -32.3304 -31.2854 -30.4289 -28.9947 -27.3746 -25.2782 -25.1407 -23.9574 -23.4991 -23.0693 -22.5655 -22.0130 -21.7807 -21.7257 -20.7170 -20.4130 -18.9921 -18.7952 -18.0674 -17.7508 -17.3372 -17.1427 -16.9819 -16.7102 -16.4710 -16.2356 -15.9381 -15.6522 -15.5599 -15.4519 -15.3388 -15.0381 -14.7595 -14.5341 -14.4921 -14.3136 -14.2632 -13.9962 -13.8154 -13.6046 -13.4415 -13.3425 -13.0029 -12.8851 -12.7743 -12.4701 -12.3140 -12.0275 -11.5084 -11.4011 -11.3334 -11.0778 -10.7260 -10.5978 -10.4291 -10.4249 -10.3334 -10.0321 -9.7712 -8.6717 1.5653 1.8778 2.6468 2.8128 2.9813 3.2271 3.3616 3.5450 3.7724 3.9656 4.2497 4.3261 4.4824 4.6936 4.7671 4.7850 5.0632 5.0801 5.1805 5.2128 5.2826 5.3797 5.3906 5.6052 5.7750 5.8452 5.9982 6.1168 6.1799 6.4066 6.4645 6.4946 6.5919 6.6698 6.8267 6.9720 7.0691 7.1081 7.2949 7.4031 7.5026 7.6639 7.7127 7.8266 7.9742 8.0849 8.1359 8.2486 8.4373 8.5806 8.6198 8.8047 9.0007 9.1270 9.2965 9.5172 9.6371 9.7977 10.1211 10.1515 10.2535 10.3274 10.4247 10.5650 10.7139 10.7832 10.9099 11.0167 11.1759 11.2602 11.3741 11.5276 11.7514 11.8169 12.0302 12.0882 12.1391 12.3778 12.4549 12.4784 12.5606 12.7198 12.9852 13.0350 13.0735 13.1732 13.2935 13.3671 13.5007 13.5453 13.5903 13.7334 13.7864 13.9508 14.0175 14.1145 14.1787 14.3528 14.4328 14.5157 14.6762 14.8105 14.8784 14.9660 15.0366 15.1431 15.2723 15.3064 15.4347 15.5343 15.5626 15.6141 15.7066 15.7881 15.9093 16.0332 16.1960 16.2632 16.3755 16.5550 16.6524 16.7529 16.8375 16.8897 17.0912 17.2457 17.3815 17.4503 17.4681 17.7305 17.8474 17.9432 18.0707 18.1587 18.3148 18.4483 18.5503 18.7368 18.8708 19.1328 19.2012 19.3166 19.4663 19.6631 19.7445 19.9982 20.0548 20.1398 20.4472 20.5658 20.7186 20.9192 21.1064 21.1260 21.3731 21.6628 21.8009 21.9497 22.2404 22.4736 22.6437 22.8175 23.1408 23.3463 23.5969 23.7418 23.9027 24.0883 24.3779 24.5190 24.7338 24.9214 24.9829 25.1683 25.4217 25.5098 25.9090 26.0549 26.1792 26.2649 26.4854 26.5120 26.6246 26.8498 26.9501 27.2461 27.4020 27.4890 27.6665 27.8707 28.0744 28.1410 28.1781 28.3354 28.5480 28.6253 28.7142 28.8057 28.9651 28.9776 29.3706 29.4214 29.4740 29.6195 29.7283 29.9202 30.0315 30.1873 30.3766 30.4789 30.6608 30.7991 30.9335 31.0840 31.3035 31.4556 31.5311 31.6532 31.8496 31.9645 32.0404 32.2227 32.2304 32.3500 32.6606 32.7696 32.8645 33.0525 33.1505 33.2464 33.3839 33.5177 33.6936 33.8487 34.0567 34.1479 34.2446 34.6705 34.7736 34.8424 35.0243 35.2186 35.5055 35.6510 35.7223 35.9441 36.0064 36.2549 36.4075 36.5390 36.6750 36.8644 37.4009 37.5009 37.6809 37.7645 37.9087 38.0676 38.2319 38.5216 38.6131 38.7855 39.1304 39.1593 39.2470 39.3120 39.5473 39.8272 39.9207 39.9833 40.2373 40.3545 40.5926 40.7346 40.9045 41.2040 41.3867 41.5901 41.6506 41.8229 41.8812 42.0065 42.0418 42.1892 42.3131 42.4983 42.6302 42.7144 42.8554 42.9525 43.1164 43.2194 43.4108 43.4393 43.4768 43.7237 43.8518 43.9311 44.0751 44.1818 44.3483 44.4398 44.5129 44.7702 44.8425 45.0322 45.2374 45.4246 45.4822 45.5806 45.7883 45.9737 46.0797 46.1267 46.2679 46.3914 46.5351 46.8192 46.9517 47.1045 47.3312 47.4277 47.5675 47.7204 47.8172 48.0302 48.3587 48.6261 48.6718 48.6903 49.0500 49.3589 49.5917 49.8444 50.0972 50.4507 50.5975 50.9863 51.1050 51.2347 51.5406 51.8650 52.1508 52.1849 52.8590 53.0117 53.2585 53.5782 53.9032 54.4055 54.5176 54.6737 54.9271 54.9827 55.2833 55.6993 56.0843 56.5234 56.8271 56.9173 57.3527 57.4985 57.9984 58.1898 58.3233 58.7447 58.8406 59.0739 59.1756 59.3017 59.5164 59.9409 60.1516 60.5260 60.7676 61.0650 61.2231 61.5334 61.8610 62.0845 62.3848 62.6444 63.0493 63.1774 63.3051 63.7457 64.2856 64.4102 64.5491 64.9690 65.1936 65.4769 65.6608 66.1359 66.3230 66.6289 66.9292 67.1524 67.4714 67.6419 68.2538 68.9363 69.0513 69.6935 69.8786 70.1674 70.2554 70.7722 70.9905 71.2598 71.2992 71.4895 71.5770 71.6567 71.8697 72.0432 72.3191 72.6071 72.6702 72.7968 72.9285 73.2182 73.3647 73.7006 73.7957 73.9521 74.2155 74.2610 74.5771 74.8212 74.9288 75.0573 75.5979 75.9053 76.0328 76.2202 76.6435 76.7693 76.8960 77.0741 77.3449 77.4357 77.4846 77.7094 77.7495 78.0012 78.2342 78.3180 78.5471 78.7388 78.9221 79.0389 79.1670 79.2970 79.4957 79.7135 79.7539 79.9748 80.0313 80.2359 80.3458 80.5030 80.6657 80.9369 81.1000 81.3062 81.3947 81.5480 81.6529 81.7206 81.7898 81.8827 82.0182 82.0399 82.2327 82.3125 82.4987 82.5404 82.6927 82.8591 83.0341 83.3000 83.4333 83.6519 83.8011 83.8262 83.9261 84.0095 84.2065 84.3446 84.4261 84.5923 84.6834 84.9462 85.0689 85.3470 85.5190 85.5867 85.6817 85.8351 85.9343 86.1637 86.2657 86.3311 86.3706 86.6582 86.7625 86.8691 86.9864 87.0148 87.0616 87.2749 87.3657 87.6081 87.8301 88.0439 88.1361 88.2299 88.4697 88.6334 88.7855 88.8338 88.9120 89.0213 89.3845 89.4766 89.7465 89.9316 90.1299 90.2461 90.3561 90.7467 90.9202 91.0652 91.2224 91.3922 91.4983 91.8099 91.8828 92.0727 92.1465 92.3467 92.4346 92.7201 92.7524 92.9768 93.1300 93.2770 93.3759 93.5329 93.5971 93.7165 93.7863 93.9334 94.1550 94.4205 94.6670 94.7515 94.9200 94.9419 95.1534 95.3874 95.4758 95.5650 95.6503 95.8380 96.0579 96.4294 96.6844 96.8818 97.0809 97.2786 97.2980 97.3251 97.5771 97.6733 97.9023 97.9740 98.3011 98.3304 98.5552 98.8383 98.9567 99.0789 99.1698 99.4028 99.4989 99.6584 99.8509 100.0116 100.1794 100.2412 100.4994 100.5682 100.8801 100.9827 101.2514 101.3254 101.6225 101.7188 101.9692 102.0312 102.1689 102.5602 102.6597 102.7832 102.9212 103.2641 103.3067 103.4932 103.7132 103.7608 104.0797 104.3225 104.3576 104.6569 104.7714 105.0643 105.2059 105.3339 105.5067 105.7618 106.2357 106.2940 106.4538 106.6950 107.0126 107.2527 107.3528 107.7886 107.9656 108.1563 108.2944 108.4858 108.5920 108.6545 108.9667 109.1588 109.2083 109.5763 109.6306 109.8073 110.0544 110.2425 110.2797 110.5600 110.7299 111.0970 111.2154 111.3249 111.3572 111.4314 111.5586 111.7519 111.9302 112.2630 112.3454 112.5524 112.7185 112.9282 113.2627 113.4475 113.5717 113.6921 113.7676 114.0968 114.1296 114.4336 114.5794 114.6640 114.9337 115.0018 115.2555 115.4905 115.6047 115.7772 115.9692 115.9968 116.2599 116.3199 116.3733 116.6677 116.7714 116.9510 117.1439 117.2135 117.3549 117.4178 117.5585 117.7062 117.8521 117.9298 118.0891 118.3104 118.6554 118.8041 119.0609 119.2755 119.4314 119.4984 119.5886 119.9880 120.1551 120.5466 120.8159 121.0465 121.1437 121.4589 121.6474 121.8489 121.9191 122.3102 122.6297 122.7965 123.1046 123.2455 123.6383 124.0239 124.2464 124.6091 124.9504 125.2717 125.3431 125.7118 125.9359 126.3097 126.4719 126.6569 126.9898 127.2540 127.4837 128.2336 128.3311 128.5790 128.6962 128.9649 129.0295 129.1465 129.5608 129.7279 129.8113 130.3291 130.3742 130.5792 130.7909 130.9073 131.0953 131.5289 131.7985 132.0123 132.3884 132.4475 132.6713 133.2426 133.3925 133.4313 134.0484 134.5327 134.6013 134.9523 135.0729 135.1991 135.6227 135.8334 135.9886 136.4004 136.8263 137.9970 138.2924 138.4480 138.5294 138.6927 139.0663 139.1680 139.5407 139.9290 140.0212 140.5271 140.8320 141.0661 141.3929 141.6435 141.6833 141.7750 142.0408 142.1620 142.2766 142.6595 142.7726 143.0236 143.1349 143.4211 143.5453 143.5913 143.8739 144.1735 144.2970 144.6609 144.8545 145.0257 145.0630 145.1686 145.5271 145.6229 145.7051 145.8146 146.0127 146.1427 146.4050 146.5331 146.7499 147.0275 147.2322 147.3506 147.6879 147.9587 148.1916 148.5300 148.7784 148.8702 149.0383 149.3322 149.3863 149.5507 149.7299 149.9762 150.1096 150.3457 150.4234 150.6679 150.8440 151.0218 151.2468 151.3209 151.4860 151.6977 151.7492 152.1788 152.2925 152.5817 152.6816 153.2275 153.3560 153.7550 153.8842 153.9601 154.1676 154.4917 154.8011 154.9333 155.7212 156.1297 156.7442 156.8688 156.9531 157.2941 157.6763 157.9124 158.2147 158.5033 158.8964 159.0144 159.1679 159.6606 159.7724 160.0486 160.2602 160.4158 161.0180 161.1452 161.6633 162.4661 163.1040 164.1689 164.8506 165.6729 166.0038 167.1168 168.2731 168.8092 169.2009 171.0312 171.5147 171.9800 172.4347 173.3981 175.8659 176.1464 176.3500 176.7200 177.7289 178.3100 179.3679 180.6546 182.1750 182.6745 185.9520 186.7687 187.6824 187.8996 188.2694 188.8147 192.1589 192.4173 192.8628 194.6430 195.4974 195.9009 196.2589 199.0438 200.5343 205.1425 206.6885 621.2457 625.8980 631.5576 635.0408 635.4094 639.1804 640.5349 642.2167 642.7431 643.8367 644.8796 645.7687 647.9801 649.1565 649.8050 650.5981 651.5923 902.6821 905.8243 1198.2987 1198.9845 1200.8644 1210.1715 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 -0.281712 -0.501424 -0.474467 -0.517863 -0.132623 -0.149177 0.154861 -0.015048 -0.085417 -0.284535 -0.280010 -0.306639 0.405825 -0.001196 -0.228816 -0.252974 0.081066 0.316764 0.405370 0.004567 -0.039536 -0.429969 0.054236 0.102123 0.093003 0.099710 0.093627 0.098147 0.095708 0.101227 0.091765 0.124768 0.089540 0.097111 0.095463 0.084589 0.103915 0.101619 0.134947 0.136031 0.128243 0.126925 0.143585 0.129557 0.287112 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 8.2817 8.5014 8.4745 8.5179 7.1326 7.1492 5.8451 6.0150 6.0854 6.2845 6.2800 6.3066 5.5942 6.0012 6.2288 6.2530 5.9189 5.6832 5.5946 5.9954 6.0395 6.4300 5.9458 0.8979 0.9070 0.9003 0.9064 0.9019 0.9043 0.8988 0.9082 0.8752 0.9105 0.9029 0.9045 0.9154 0.8961 0.8984 0.8651 0.8640 0.8718 0.8731 0.8564 0.8704 0.7129 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 -0.2817 -0.5014 -0.4745 -0.5179 -0.1326 -0.1492 0.1549 -0.0150 -0.0854 -0.2845 -0.2800 -0.3066 0.4058 -0.0012 -0.2288 -0.2530 0.0811 0.3168 0.4054 0.0046 -0.0395 -0.4300 0.0542 0.1021 0.0930 0.0997 0.0936 0.0981 0.0957 0.1012 0.0918 0.1248 0.0895 0.0971 0.0955 0.0846 0.1039 0.1016 0.1349 0.1360 0.1282 0.1269 0.1436 0.1296 0.2871 2.1044 1.9943 2.0376 1.9980 3.1603 3.2110 3.6988 3.8177 3.8330 3.9120 3.8889 3.9003 4.0905 3.6946 3.9320 3.9414 3.8904 4.1753 4.2828 3.8965 3.8896 3.7389 3.5763 1.0250 1.0298 0.9995 1.0012 1.0028 1.0008 0.9987 1.0179 1.0033 1.0061 0.9961 0.9954 1.0115 0.9977 1.0005 1.0034 1.0027 1.0058 1.0072 0.9847 1.0091 0.9458 2.1044 1.9943 2.0376 1.9980 3.1603 3.2110 3.6988 3.8177 3.8330 3.9120 3.8889 3.9003 4.0905 3.6946 3.9320 3.9414 3.8904 4.1753 4.2828 3.8965 3.8896 3.7389 3.5763 1.0250 1.0298 0.9995 1.0012 1.0028 1.0008 0.9987 1.0179 1.0033 1.0061 0.9961 0.9954 1.0115 0.9977 1.0005 1.0034 1.0027 1.0058 1.0072 0.9847 1.0091 0.9458 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.1544 0.8779 1.8256 1.9381 1.8708 0.9662 1.1382 1.0582 1.2816 0.9371 0.9122 0.9527 0.8627 0.9276 0.9417 0.8904 0.9632 1.0058 1.0227 1.0276 0.9967 0.9927 0.9896 0.9896 0.9948 0.9873 1.8589 0.9973 0.9618 0.9545 0.9989 0.9836 0.9781 1.0002 0.9799 0.9872 0.9715 0.9707 0.9954 0.9588 0.9675 1.0794 -0.1175 0.9890 0.9871 2.6916 0.9494 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 -0.020512843 -1071.560476265624 -28.99586 30.28105 1.28519 -0.69691 -0.72201 -1.41893 6.56396 -5.23290 1.33106 2.33169 5.92668