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 48 O O 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 H H 1 1 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 3 3 236.1806999999999 AuxInfo=1/0/N:19,10,11,9,15,18,5,12,6,4,8,13,16,7,3,14,17,2,1/E:(2,3)/CRV:8.3,12.3,13.3,16.3,17.3,18.1/rA:49nOO1CCCCCCCCCC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s7;s7;s8;s12;s13;s14;s14;s1s2s16;s1;s18;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;s19;s19;s19;/rC:3.9623,-2.8404,1.4476;4.1952,-.9098,.3409;-3.4871,-.2662,.5804;-3.3782,1.2326,.298;-3.8286,1.6516,-1.0963;-3.8815,3.1642,-1.2925;-2.5481,3.9031,-1.1534;-2.6748,-1.1291,-.4062;-3.0919,-.5665,2.0208;-1.5115,3.4059,-2.1547;-2.7655,5.4032,-1.3127;-1.2386,-.7374,-.4836;-.2397,-1.4452,.0548;1.172,-1.0722,.0261;1.5324,.2044,-.664;2.0299,-1.9201,.6357;3.4829,-1.7987,.762;5.375,-2.9265,1.6818;6.1176,-3.4999,.4965;-4.5357,-.557,.4509;-2.3471,1.5565,.4757;-3.9858,1.7645,1.0385;-4.8275,1.2435,-1.2819;-3.1808,1.2032,-1.8551;-4.2919,3.3792,-2.2857;-4.5934,3.586,-.5744;-2.1557,3.7305,-.1452;-3.1189,-1.048,-1.4023;-2.7614,-2.1771,-.1079;-3.1837,-1.6302,2.2489;-2.0599,-.2731,2.2243;-3.7291,-.0239,2.7213;-1.8747,3.5136,-3.1802;-1.2583,2.3548,-2.0034;-.583,3.9742,-2.0738;-3.1547,5.64,-2.3062;-3.4803,5.7838,-.5804;-1.8348,5.9586,-1.183;-1.0216,.1927,-1.001;-.4773,-2.3752,.5642;2.592,.4235,-.6385;1.0001,1.0406,-.207;1.2163,.1686,-1.708;1.6112,-2.8076,1.0959;5.4687,-3.5863,2.543;5.7741,-1.9521,1.967;7.1678,-3.6229,.7626;5.7284,-4.4801,.2211;6.071,-2.8497,-.3761; 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 1261 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 148 Dim 1009 ENuc 1422.0861584489 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 2.140e-05 Time for diagonalization 0.331 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.330 sec Total time needed 0.672 sec 8 8 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 1 1 236.1806999999999 AuxInfo=1/0/N:19,10,11,9,15,18,5,12,6,4,8,13,16,7,3,14,17,2,1/E:(2,3)/CRV:8.3,12.3,13.3,16.3,17.3,18.1/rA:49nOO1CCCCCCCCCC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s7;s7;s8;s12;s13;s14;s14;s1s2s16;s1;s18;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;s19;s19;s19;/rC:3.9623,-2.8404,1.4476;4.1952,-.9098,.3409;-3.4871,-.2662,.5804;-3.3782,1.2326,.298;-3.8286,1.6516,-1.0963;-3.8815,3.1642,-1.2925;-2.5481,3.9031,-1.1534;-2.6748,-1.1291,-.4062;-3.0919,-.5665,2.0208;-1.5115,3.4059,-2.1547;-2.7655,5.4032,-1.3127;-1.2386,-.7374,-.4836;-.2397,-1.4452,.0548;1.172,-1.0722,.0261;1.5324,.2044,-.664;2.0299,-1.9201,.6357;3.4829,-1.7987,.762;5.375,-2.9265,1.6818;6.1176,-3.4999,.4965;-4.5357,-.557,.4509;-2.3471,1.5565,.4757;-3.9858,1.7645,1.0385;-4.8275,1.2435,-1.2819;-3.1808,1.2032,-1.8551;-4.2919,3.3792,-2.2857;-4.5934,3.586,-.5744;-2.1557,3.7305,-.1452;-3.1189,-1.048,-1.4023;-2.7614,-2.1771,-.1079;-3.1837,-1.6302,2.2489;-2.0599,-.2731,2.2243;-3.7291,-.0239,2.7213;-1.8747,3.5136,-3.1802;-1.2583,2.3548,-2.0034;-.583,3.9742,-2.0738;-3.1547,5.64,-2.3062;-3.4803,5.7838,-.5804;-1.8348,5.9586,-1.183;-1.0216,.1927,-1.001;-.4773,-2.3752,.5642;2.592,.4235,-.6385;1.0001,1.0406,-.207;1.2163,.1686,-1.708;1.6112,-2.8076,1.0959;5.4687,-3.5863,2.543;5.7741,-1.9521,1.967;7.1678,-3.6229,.7626;5.7284,-4.4801,.2211;6.071,-2.8497,-.3761; 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" 236.1806999999999 AuxInfo=1/0/N:19,10,11,9,15,18,5,12,6,4,8,13,16,7,3,14,17,2,1/E:(2,3)/CRV:8.3,12.3,13.3,16.3,17.3,18.1/rA:49nOO1CCCCCCCCCC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s7;s7;s8;s12;s13;s14;s14;s1s2s16;s1;s18;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;s19;s19;s19;/rC:3.9623,-2.8404,1.4476;4.1952,-.9098,.3409;-3.4871,-.2662,.5804;-3.3782,1.2326,.298;-3.8286,1.6516,-1.0963;-3.8815,3.1642,-1.2925;-2.5481,3.9031,-1.1534;-2.6748,-1.1291,-.4062;-3.0919,-.5665,2.0208;-1.5115,3.4059,-2.1547;-2.7655,5.4032,-1.3127;-1.2386,-.7374,-.4836;-.2397,-1.4452,.0548;1.172,-1.0722,.0261;1.5324,.2044,-.664;2.0299,-1.9201,.6357;3.4829,-1.7987,.762;5.375,-2.9265,1.6818;6.1176,-3.4999,.4965;-4.5357,-.557,.4509;-2.3471,1.5565,.4757;-3.9858,1.7645,1.0385;-4.8275,1.2435,-1.2819;-3.1808,1.2032,-1.8551;-4.2919,3.3792,-2.2857;-4.5934,3.586,-.5744;-2.1557,3.7305,-.1452;-3.1189,-1.048,-1.4023;-2.7614,-2.1771,-.1079;-3.1837,-1.6302,2.2489;-2.0599,-.2731,2.2243;-3.7291,-.0239,2.7213;-1.8747,3.5136,-3.1802;-1.2583,2.3548,-2.0034;-.583,3.9742,-2.0738;-3.1547,5.64,-2.3062;-3.4803,5.7838,-.5804;-1.8348,5.9586,-1.183;-1.0216,.1927,-1.001;-.4773,-2.3752,.5642;2.592,.4235,-.6385;1.0001,1.0406,-.207;1.2163,.1686,-1.708;1.6112,-2.8076,1.0959;5.4687,-3.5863,2.543;5.7741,-1.9521,1.967;7.1678,-3.6229,.7626;5.7284,-4.4801,.2211;6.071,-2.8497,-.3761; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O C H 1.5200 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 2965 GEPOL Volume 2098.2107 GEPOL Surface-area 1295.0242 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -816.41403014 1422.08615845 -2238.50018859 -3929.35687218 1690.85668359 -0.02058075 -1628.86868824 812.45465810 2.00487335 73.999843439132 73.999843439132 147.999686878264 -82.317288927088 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -524.5578 -522.9822 -283.3363 -280.9737 -280.6480 -279.7701 -279.6717 -279.5479 -279.4769 -279.3298 -279.3258 -279.2822 -279.1947 -279.0583 -279.0513 -279.0446 -278.9163 -278.8994 -278.8947 -33.4465 -30.9273 -26.0774 -25.5023 -25.0032 -24.3567 -23.7708 -23.0997 -22.4650 -21.6567 -21.4337 -21.1725 -20.9073 -19.4543 -19.1929 -18.1938 -17.7580 -17.4747 -17.3142 -16.5539 -16.1134 -15.7490 -15.6674 -15.4226 -15.2117 -14.8826 -14.6254 -14.4988 -14.1997 -14.1137 -13.8678 -13.6839 -13.3981 -13.1657 -13.1046 -13.0348 -12.9148 -12.7730 -12.7079 -12.5548 -12.1832 -12.0618 -11.9182 -11.8150 -11.7084 -11.4407 -11.2211 -10.9836 -10.9656 -10.8590 -10.6449 -10.5344 -10.4825 -10.2862 -8.6181 0.2462 3.0710 3.1868 3.5891 3.6216 3.7763 3.8560 4.2196 4.4963 4.5799 4.6640 4.7182 4.8227 4.8961 4.9358 5.0496 5.2505 5.2791 5.4311 5.5073 5.6042 5.6993 5.7242 5.8946 6.0301 6.1714 6.2062 6.2930 6.3349 6.4794 6.5612 6.6155 6.7514 6.8450 7.0778 7.2284 7.3854 7.4972 7.5077 7.6262 7.7513 7.8739 7.9777 8.0219 8.1246 8.3486 8.4306 8.6735 8.8318 8.8627 8.9518 8.9991 9.1215 9.4722 9.6168 9.6589 9.7446 10.0452 10.1776 10.2477 10.4060 10.4394 10.7612 10.9092 11.0271 11.0702 11.1780 11.4187 11.4926 11.6155 11.7371 11.8664 11.9465 12.0892 12.1977 12.4421 12.4839 12.5454 12.8474 13.0553 13.2079 13.2169 13.3575 13.3835 13.4676 13.5709 13.6296 13.7850 13.9363 14.0028 14.1598 14.2197 14.2521 14.3657 14.4212 14.5336 14.6387 14.6926 14.7423 14.9112 14.9799 15.0535 15.0801 15.1700 15.2365 15.2598 15.3393 15.4339 15.5166 15.6416 15.7225 15.8394 15.9047 16.0266 16.0838 16.2256 16.2813 16.3949 16.6386 16.7266 16.8513 17.0840 17.1656 17.2855 17.4535 17.6504 17.6965 17.8335 17.9852 18.0597 18.2136 18.3230 18.5678 18.7229 19.0208 19.2059 19.2968 19.4243 19.6627 19.7713 19.7884 19.8932 20.2080 20.4062 20.5592 20.7901 20.9344 21.1623 21.3001 21.5000 21.6055 21.9000 22.0913 22.2673 22.3008 22.3932 22.6698 22.8389 23.0607 23.3681 23.7456 23.8726 24.0804 24.1202 24.2397 24.5243 24.6762 24.8265 25.0959 25.1977 25.4028 25.5417 25.6514 25.9649 26.1419 26.2659 26.3211 26.5596 26.7728 26.9810 27.0755 27.2587 27.4082 27.5771 27.6211 27.7451 27.8719 27.9274 28.1787 28.3408 28.5118 28.6562 28.7039 28.9354 29.0343 29.1937 29.3265 29.5135 29.5936 29.6535 29.8079 30.0077 30.0808 30.1560 30.3574 30.4871 30.5617 30.7274 31.0195 31.2670 31.4648 31.5961 31.6496 31.6947 31.7718 31.9841 32.2143 32.3200 32.4595 32.5073 32.5963 32.9060 33.0316 33.1801 33.3986 33.5784 33.5854 33.8859 34.1000 34.1894 34.2048 34.2774 34.4359 34.5587 34.7013 34.7795 34.9826 35.1033 35.1770 35.2119 35.4545 35.6501 35.8021 35.9305 36.1051 36.3133 36.4426 36.5946 36.9036 37.0115 37.2383 37.4435 37.5589 37.6405 37.7099 37.8278 38.1533 38.1935 38.4569 38.6212 38.9213 39.0880 39.2282 39.4227 39.6885 39.7671 39.8179 39.8895 40.2404 40.4101 40.4565 40.5181 40.8595 40.9356 41.0048 41.1589 41.2660 41.3872 41.4989 41.5504 41.8407 41.9404 42.0341 42.1044 42.3461 42.4561 42.6554 42.6997 42.8210 42.8380 42.9498 43.0783 43.2608 43.3656 43.4338 43.5506 43.6815 43.8252 43.9764 44.0657 44.2457 44.3243 44.4912 44.5686 44.7220 44.8582 45.0373 45.1702 45.3452 45.4659 45.5940 45.7057 45.8338 46.0528 46.1553 46.3079 46.4373 46.6162 46.9366 47.0882 47.1682 47.3736 47.5282 47.6312 48.0807 48.2275 48.3895 48.6274 48.6677 48.8314 49.0649 49.2101 49.6402 49.7058 49.9286 50.2355 50.4742 50.6000 50.8400 51.3354 51.3717 51.7118 51.8685 52.2545 52.5355 52.8273 52.9028 53.4358 54.0271 54.1594 54.6157 54.7976 55.0480 55.4519 55.5586 56.0108 56.3839 56.6981 56.9799 57.8125 58.0083 58.3331 58.5901 58.6812 59.3520 59.5874 59.7174 60.0681 60.2337 60.3896 60.5286 60.9269 61.1766 61.2041 61.2766 61.5397 62.0564 62.3074 62.7753 62.8891 63.2533 63.3994 63.8753 64.4211 64.5122 64.7113 65.1332 65.3735 65.7361 65.9278 66.0742 66.4113 67.1343 67.9628 68.5741 68.8865 69.2346 69.4306 69.8183 70.1230 70.2925 70.4491 70.5283 70.6448 71.0571 71.1790 71.4564 71.6608 71.7649 71.9765 72.1989 72.5280 72.7284 72.8647 72.9870 73.1671 73.2749 73.4403 73.5672 73.7565 74.0727 74.3823 74.7836 74.8925 74.9805 75.2044 75.4979 75.6487 75.7410 76.0952 76.3776 76.8092 76.8395 77.0503 77.3028 77.4437 77.6655 77.7873 78.1045 78.2391 78.4401 78.7375 78.8033 79.0117 79.0990 79.1934 79.4632 79.5970 79.7065 79.8305 80.1975 80.2788 80.4508 80.4879 80.7778 80.8247 80.9751 81.0293 81.1822 81.3643 81.5457 81.6273 81.6489 81.9803 82.0564 82.1497 82.4786 82.4983 82.6196 82.7108 82.8494 83.0975 83.1578 83.3516 83.5384 83.6421 83.9226 83.9500 84.2618 84.3058 84.5312 84.5646 84.7379 84.9017 85.0893 85.2004 85.2607 85.4420 85.5551 85.6498 85.8570 85.8782 86.0985 86.4533 86.4860 86.6476 86.6787 86.7832 86.9738 87.0633 87.0963 87.3378 87.3938 87.6111 87.7607 88.0445 88.1329 88.2236 88.2551 88.4713 88.5321 88.9212 88.9942 89.0307 89.1940 89.3061 89.4391 89.6443 89.8362 89.9344 89.9894 90.1700 90.2765 90.4704 90.6924 90.8086 90.8992 91.1187 91.3258 91.5454 91.6251 91.7244 92.0103 92.0525 92.4392 92.4896 92.6379 92.7965 92.9801 93.0820 93.3966 93.5059 93.5850 93.7809 93.9541 94.1329 94.2026 94.3952 94.5325 94.6401 94.7580 94.9424 94.9714 95.1217 95.3217 95.7635 95.8766 95.9183 96.0640 96.2967 96.4831 96.6682 96.7589 97.0295 97.1660 97.3160 97.4979 97.7069 97.8873 97.9905 98.0794 98.3596 98.4192 98.5852 98.7423 98.9182 99.1803 99.2771 99.4303 99.5226 99.6398 99.7314 99.9284 100.2134 100.3421 100.4277 100.6045 100.7516 100.8730 101.1020 101.2497 101.4769 101.7331 101.8781 101.9581 102.0346 102.4470 102.5309 102.5973 102.7006 102.9910 103.2780 103.5804 103.6992 103.9201 103.9886 104.2259 104.2475 104.4680 104.6117 104.7271 104.9094 105.2083 105.2390 105.3145 105.5681 105.8735 106.0634 106.0989 106.4646 106.7151 106.8380 107.0263 107.1019 107.3116 107.5650 107.7937 107.9799 108.1260 108.3682 108.4226 108.7109 108.7439 108.8420 108.9814 109.0644 109.2323 109.4449 109.5191 109.7011 109.7911 109.9752 110.0149 110.3324 110.4238 110.6757 110.8706 110.8898 111.0992 111.1899 111.3205 111.4356 111.6101 111.7369 111.9393 112.0707 112.2539 112.5230 112.5998 112.8205 112.8828 112.9875 113.0606 113.1987 113.2899 113.4077 113.6609 113.8407 113.9564 114.1145 114.2505 114.3737 114.5713 114.7548 114.7844 114.9469 115.1296 115.2370 115.2653 115.5635 115.8269 115.9067 116.1011 116.1977 116.4093 116.6151 116.7058 116.8605 116.9526 117.0046 117.1028 117.3308 117.4327 117.7090 117.7691 117.9816 118.0778 118.1076 118.2548 118.6634 118.6898 118.8189 119.1252 119.2365 119.5433 119.6189 119.7705 120.0981 120.1792 120.3139 120.4352 120.7702 120.9667 121.0428 121.2159 121.4830 121.6258 121.7041 121.7989 122.1500 122.4231 122.5042 122.6198 122.7202 123.0639 123.3417 123.4315 123.5534 123.6228 123.8265 123.8682 124.4894 124.6572 124.7322 124.8783 125.1593 125.5514 125.7640 125.9292 126.1343 126.5379 126.6301 127.1431 127.3344 127.5575 127.7460 128.0835 128.2086 128.4310 128.7015 128.8192 129.0006 129.3095 129.4772 129.7508 129.9906 130.1327 130.3446 130.4058 130.6324 130.9220 131.0229 131.0564 131.2344 131.7124 131.9305 132.0413 132.6042 132.7347 132.9975 133.1507 133.3255 133.3760 133.7508 133.9225 134.1775 134.2629 134.3213 134.8191 134.9972 135.1942 135.4117 135.5186 135.6496 135.8789 136.2763 136.6178 136.7789 137.1685 137.3320 137.9114 138.0561 138.0788 138.3001 138.3944 138.5578 139.0577 139.3688 139.4127 139.8251 140.1104 140.5708 140.7200 141.1274 141.3118 141.6805 141.8104 142.0537 142.3042 142.5637 142.8599 143.0114 143.0408 143.2604 143.4177 143.7610 144.0881 144.6255 144.8786 145.1993 145.5329 145.9153 145.9472 145.9716 146.3634 146.7482 147.1203 147.3678 147.3999 147.5208 147.6977 148.1772 148.3348 148.4885 148.5326 148.7092 148.9839 149.1034 149.2682 149.3114 149.5762 149.7050 149.9130 150.0308 150.2305 150.5894 150.7298 151.0577 151.0973 151.1468 151.4922 151.8397 152.0928 152.2245 152.4431 152.6113 153.0311 153.2374 153.3029 153.3873 153.6918 153.7863 153.9900 154.1779 154.4742 154.6583 154.8124 155.4324 155.6782 155.7106 155.9975 156.3114 156.7139 156.7533 156.9408 157.0931 157.2630 157.4900 157.6222 158.0790 158.1840 158.4665 158.6214 158.7655 158.9619 158.9775 159.6069 159.8812 160.1570 160.7751 160.9734 161.1287 161.5248 161.6341 162.1781 163.1327 163.1905 164.2923 164.8679 168.5230 172.1609 172.8035 173.0333 176.4996 178.0935 179.4596 182.2697 185.4586 186.4542 187.8058 192.8442 193.3603 195.8065 199.1049 204.6788 206.8369 626.1149 630.2185 634.2857 635.6574 636.6672 637.7529 638.8881 640.5249 641.9582 643.0080 643.8124 644.3570 646.5045 646.5091 648.3320 649.0975 651.6431 1198.7973 1209.6323 -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 48 O O 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 H H -0.298313 -0.515736 0.115731 -0.193011 -0.137759 -0.191069 0.075076 -0.139876 -0.334157 -0.305369 -0.302301 -0.111817 -0.172448 0.021761 -0.263728 -0.177329 0.485560 0.039069 -0.254802 0.043847 0.071987 0.080357 0.082561 0.070361 0.078939 0.073976 0.036533 0.102295 0.092069 0.095427 0.083094 0.096113 0.089378 0.079618 0.093235 0.081683 0.088725 0.089576 0.113169 0.115843 0.108528 0.104055 0.107704 0.115404 0.108598 0.086861 0.095715 0.087897 0.086972 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 O O 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 H H 8.2983 8.5157 5.8843 6.1930 6.1378 6.1911 5.9249 6.1399 6.3342 6.3054 6.3023 6.1118 6.1724 5.9782 6.2637 6.1773 5.5144 5.9609 6.2548 0.9562 0.9280 0.9196 0.9174 0.9296 0.9211 0.9260 0.9635 0.8977 0.9079 0.9046 0.9169 0.9039 0.9106 0.9204 0.9068 0.9183 0.9113 0.9104 0.8868 0.8842 0.8915 0.8959 0.8923 0.8846 0.8914 0.9131 0.9043 0.9121 0.9130 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 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 1.0000 1.0000 -0.2983 -0.5157 0.1157 -0.1930 -0.1378 -0.1911 0.0751 -0.1399 -0.3342 -0.3054 -0.3023 -0.1118 -0.1724 0.0218 -0.2637 -0.1773 0.4856 0.0391 -0.2548 0.0438 0.0720 0.0804 0.0826 0.0704 0.0789 0.0740 0.0365 0.1023 0.0921 0.0954 0.0831 0.0961 0.0894 0.0796 0.0932 0.0817 0.0887 0.0896 0.1132 0.1158 0.1085 0.1041 0.1077 0.1154 0.1086 0.0869 0.0957 0.0879 0.0870 2.1136 1.9796 3.7696 3.8633 3.8720 3.9117 3.7740 3.9128 3.9566 3.9338 3.9294 3.8429 3.8981 3.6876 3.9221 3.7730 4.1476 3.8487 3.9159 1.0165 1.0001 1.0123 1.0120 1.0003 1.0110 1.0089 1.0163 1.0024 1.0126 1.0042 0.9988 1.0056 1.0043 0.9998 1.0050 1.0035 1.0045 1.0046 0.9850 1.0215 1.0366 0.9955 0.9951 1.0341 0.9957 1.0122 1.0070 1.0041 1.0141 2.1136 1.9796 3.7696 3.8633 3.8720 3.9117 3.7740 3.9128 3.9566 3.9338 3.9294 3.8429 3.8981 3.6876 3.9221 3.7730 4.1476 3.8487 3.9159 1.0165 1.0001 1.0123 1.0120 1.0003 1.0110 1.0089 1.0163 1.0024 1.0126 1.0042 0.9988 1.0056 1.0043 0.9998 1.0050 1.0035 1.0045 1.0046 0.9850 1.0215 1.0366 0.9955 0.9951 1.0341 0.9957 1.0122 1.0070 1.0041 1.0141 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 1.1965 0.8645 1.8146 0.9360 0.9183 0.9174 1.0137 0.8998 1.0052 1.0086 0.9365 1.0059 1.0201 0.9384 1.0054 1.0099 0.9307 0.9343 1.0097 0.9224 1.0072 1.0188 1.0030 0.9861 0.9994 0.9918 0.9949 0.9985 0.9897 0.9992 1.0013 1.8375 0.9783 1.0654 0.9728 0.9359 1.6622 0.9923 0.9838 0.9837 1.0975 0.9855 0.9551 0.9808 0.9961 0.9833 0.9870 0.9912 0 16 0 17 1 16 2 3 2 7 2 8 2 19 3 4 3 20 3 21 4 5 4 22 4 23 5 6 5 24 5 25 6 9 6 10 6 26 7 11 7 27 7 28 8 29 8 30 8 31 9 32 9 33 9 34 10 35 10 36 10 37 11 12 11 38 12 13 12 39 13 14 13 15 14 40 14 41 14 42 15 16 15 43 17 18 17 44 17 45 18 46 18 47 18 48 -0.021052887 -816.435083029022 -20.48131 19.27489 -1.20642 16.78984 -17.21965 -0.42981 -5.93538 6.05435 0.11897 1.28621 3.26930