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 O C 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 1 1 1 2 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 3 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,7.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s19;s19;s19;s20;s20;s21;s22;s22;/rC:.2707,.4041,-.311;-.713,-.2538,1.5921;4.5273,2.2099,-.7759;-2.7981,-1.4828,-.4105;-3.3407,-.2023,.148;-1.948,-.2236,-.4582;-2.4746,-2.5996,.5514;-3.2939,-1.9842,-1.7454;-4.4064,.575,-.5128;-.7669,-.0411,.4042;-5.4658,1.1019,.1082;1.5193,.6576,.3363;-6.4978,1.8801,-.6491;-5.7042,.9585,1.5889;2.1777,1.9027,-.2402;2.4978,-.4587,.0665;3.6726,.013,-.3802;3.6027,1.4742,-.5036;2.143,-1.8673,.3622;4.9369,-.7431,-.6395;5.7116,-.9071,.6356;6.8745,-.3265,.9009;-3.3488,-.1672,1.2329;-1.8527,.2171,-1.4445;-2.2139,-2.2491,1.5471;-3.3455,-3.2502,.6545;-1.6511,-3.2147,.1822;-3.4518,-1.1863,-2.47;-2.5754,-2.6819,-2.1802;-4.2397,-2.5171,-1.6266;-4.3088,.7268,-1.5837;1.3654,.7566,1.4135;-7.4865,1.4242,-.5476;-6.588,2.8972,-.2576;-6.2668,1.9486,-1.7123;-5.7758,-.087,1.8948;-4.904,1.4093,2.1796;-6.6334,1.4439,1.8875;2.1315,2.7683,.4205;1.7162,2.1859,-1.1899;1.9013,-1.9862,1.4209;2.9507,-2.5554,.1204;1.2591,-2.1783,-.1993;4.7028,-1.7254,-1.0573;5.5387,-.2163,-1.3823;5.2472,-1.5378,1.389;7.3731,-.4812,1.8497;7.375,.3154,.1851; 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 1364 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 164 Dim 1046 ENuc 1767.3977094300 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 1.776e-05 Time for diagonalization 0.227 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.213 sec Total time needed 0.446 sec 8 8 8 6 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 1 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,7.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s19;s19;s19;s20;s20;s21;s22;s22;/rC:.2707,.4041,-.311;-.713,-.2538,1.5921;4.5273,2.2099,-.7759;-2.7981,-1.4828,-.4105;-3.3407,-.2023,.148;-1.948,-.2236,-.4582;-2.4746,-2.5996,.5513;-3.2939,-1.9842,-1.7454;-4.4064,.575,-.5128;-.7669,-.0411,.4042;-5.4658,1.1019,.1082;1.5193,.6576,.3363;-6.4978,1.8801,-.6491;-5.7042,.9585,1.5889;2.1777,1.9027,-.2402;2.4978,-.4587,.0665;3.6726,.013,-.3802;3.6027,1.4742,-.5036;2.143,-1.8673,.3622;4.9369,-.7431,-.6395;5.7116,-.9071,.6356;6.8745,-.3265,.9009;-3.3488,-.1672,1.2329;-1.8527,.2171,-1.4445;-2.2139,-2.2491,1.5471;-3.3455,-3.2502,.6545;-1.6511,-3.2147,.1822;-3.4518,-1.1863,-2.47;-2.5754,-2.6819,-2.1802;-4.2397,-2.5171,-1.6266;-4.3088,.7268,-1.5837;1.3654,.7566,1.4135;-7.4865,1.4242,-.5476;-6.588,2.8972,-.2576;-6.2668,1.9486,-1.7123;-5.7758,-.087,1.8948;-4.904,1.4093,2.1796;-6.6334,1.4439,1.8875;2.1315,2.7683,.4205;1.7162,2.1859,-1.1899;1.9013,-1.9862,1.4209;2.9507,-2.5554,.1204;1.2591,-2.1783,-.1993;4.7029,-1.7254,-1.0573;5.5387,-.2163,-1.3823;5.2472,-1.5378,1.389;7.3731,-.4812,1.8497;7.375,.3154,.1851; 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 "1-OCTANOL" 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,7.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s19;s19;s19;s20;s20;s21;s22;s22;/rC:.2707,.4041,-.311;-.713,-.2538,1.5921;4.5273,2.2099,-.7759;-2.7981,-1.4828,-.4105;-3.3407,-.2023,.148;-1.948,-.2236,-.4582;-2.4746,-2.5996,.5514;-3.2939,-1.9842,-1.7454;-4.4064,.575,-.5128;-.7669,-.0411,.4042;-5.4658,1.1019,.1082;1.5193,.6576,.3363;-6.4978,1.8801,-.6491;-5.7042,.9585,1.5889;2.1777,1.9027,-.2402;2.4978,-.4587,.0665;3.6726,.013,-.3802;3.6027,1.4742,-.5036;2.143,-1.8673,.3622;4.9369,-.7431,-.6395;5.7116,-.9071,.6356;6.8745,-.3265,.9009;-3.3488,-.1672,1.2329;-1.8527,.2171,-1.4445;-2.2139,-2.2491,1.5471;-3.3455,-3.2502,.6545;-1.6511,-3.2147,.1822;-3.4518,-1.1863,-2.47;-2.5754,-2.6819,-2.1802;-4.2397,-2.5171,-1.6266;-4.3088,.7268,-1.5837;1.3654,.7566,1.4135;-7.4865,1.4242,-.5476;-6.588,2.8972,-.2576;-6.2668,1.9486,-1.7123;-5.7758,-.087,1.8948;-4.904,1.4093,2.1796;-6.6334,1.4439,1.8875;2.1315,2.7683,.4205;1.7162,2.1859,-1.1899;1.9013,-1.9862,1.4209;2.9507,-2.5554,.1204;1.2591,-2.1783,-.1993;4.7028,-1.7254,-1.0573;5.5387,-.2163,-1.3823;5.2472,-1.5378,1.389;7.3731,-.4812,1.8497;7.375,.3154,.1851; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O C H 1.6280 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2895 GEPOL Volume 2234.6187 GEPOL Surface-area 1339.2873 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -965.42824780 1767.39770943 -2732.82595723 -4820.91403512 2088.08807789 -0.02950928 -1926.41389514 960.98564734 2.00462296 81.999922218097 81.999922218097 163.999844436193 -95.135444750257 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 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -524.7694 -523.0789 -523.0696 -283.4092 -282.1481 -281.5652 -280.5566 -280.3370 -280.0018 -279.9427 -279.9260 -279.7644 -279.7561 -279.7382 -279.7338 -279.5458 -279.3058 -279.2580 -279.2102 -279.1773 -279.1758 -279.1612 -33.6600 -31.7006 -31.1578 -27.3844 -26.9651 -25.1541 -25.0459 -23.9059 -23.4328 -23.0597 -22.3764 -21.8774 -21.7865 -21.5304 -21.2496 -20.0354 -18.6908 -18.2814 -18.0921 -17.9516 -17.4574 -17.2008 -16.3688 -16.1854 -15.7539 -15.6367 -15.4712 -15.4575 -15.1098 -14.9902 -14.4385 -14.4323 -14.3241 -14.2478 -14.2018 -13.9895 -13.7403 -13.4834 -13.4068 -13.2565 -13.1158 -13.0277 -12.9013 -12.8657 -12.6729 -12.5093 -12.4376 -12.3866 -12.2212 -12.0422 -11.9094 -11.3738 -11.0875 -10.9737 -10.5048 -10.0693 -9.9724 -9.4385 -9.3817 -8.4037 0.6738 1.9992 2.3523 2.8071 3.0787 3.4346 3.5374 3.8400 3.9020 4.0135 4.2771 4.4582 4.6302 4.7165 4.7402 4.8342 4.9829 5.1589 5.2915 5.4062 5.4855 5.5573 5.6184 5.7265 5.8160 5.9277 5.9733 6.0858 6.1818 6.2667 6.3954 6.4747 6.5083 6.5903 6.7116 6.7700 6.8311 7.0666 7.1796 7.1984 7.3845 7.5346 7.6147 7.6618 8.0213 8.1339 8.2431 8.2894 8.3884 8.6510 8.7370 8.8085 8.9889 9.0835 9.1874 9.2411 9.3849 9.5893 9.7228 9.8402 10.0131 10.0652 10.2522 10.2962 10.5680 10.7234 10.7536 10.9544 11.0283 11.1968 11.2280 11.3350 11.4231 11.5284 11.7189 11.8095 12.0182 12.1323 12.2610 12.3406 12.4971 12.6584 12.7972 12.9307 13.0292 13.1021 13.1903 13.2359 13.3895 13.4639 13.6427 13.6651 13.7440 13.9081 13.9497 13.9866 14.0948 14.1479 14.1668 14.2105 14.3648 14.5258 14.5659 14.6914 14.7757 14.9560 14.9899 15.0327 15.0784 15.1638 15.2478 15.3744 15.4318 15.5337 15.6077 15.7264 15.8540 15.8986 15.9337 16.0199 16.1446 16.3814 16.4385 16.4550 16.5821 16.7481 16.8160 16.9174 17.1001 17.2349 17.3738 17.3793 17.5037 17.6358 17.7672 17.8992 18.0856 18.2464 18.3180 18.4496 18.6856 18.8234 19.0010 19.0642 19.2678 19.5443 19.5806 19.8965 20.0351 20.0604 20.2574 20.4225 20.5554 20.6072 20.7679 20.9779 21.1178 21.2424 21.4841 21.6873 21.8819 22.2353 22.5515 22.6284 22.9913 23.2018 23.3231 23.5355 23.7443 23.9103 23.9926 24.1877 24.4791 24.7999 24.9287 24.9675 25.0361 25.2913 25.5193 25.8023 25.8980 25.9620 26.1428 26.3027 26.5764 26.7160 26.8651 26.9853 27.0732 27.2818 27.3698 27.5874 27.7533 27.8441 27.8964 27.9852 28.0461 28.1941 28.3710 28.4339 28.6531 28.7775 28.8403 28.9970 29.0103 29.3559 29.3843 29.5307 29.6908 29.7578 29.9459 30.0743 30.2362 30.3324 30.4635 30.5847 30.6102 30.8220 30.9208 30.9818 31.0531 31.1979 31.2907 31.3914 31.7701 31.9217 32.0460 32.1735 32.3582 32.5136 32.6921 32.7507 32.7620 32.8812 33.0977 33.2271 33.2629 33.5065 33.6027 34.0081 34.1215 34.1845 34.3011 34.4889 34.6461 34.7779 34.9603 35.0723 35.2850 35.5446 35.7388 35.8102 35.9623 36.0848 36.2993 36.4189 36.5006 36.6767 36.7602 36.9175 37.0281 37.1752 37.2177 37.5486 37.7607 37.9002 37.9359 38.2750 38.3582 38.5231 38.5751 38.6402 38.8745 38.9724 39.1973 39.2975 39.3640 39.5396 39.6656 39.7802 39.9120 40.0861 40.3180 40.3993 40.6673 40.7760 40.9854 41.2793 41.3981 41.4993 41.7163 41.7798 41.8153 41.9707 42.1656 42.3133 42.5072 42.5524 42.6632 42.6843 42.8424 42.9240 43.0561 43.1678 43.2560 43.3753 43.4910 43.6464 43.7362 43.8565 43.9647 44.0940 44.1378 44.2643 44.4729 44.5518 44.6792 44.7935 44.9229 44.9824 45.1693 45.2026 45.3641 45.6301 45.6889 45.7958 45.9360 46.1191 46.2542 46.3927 46.6487 46.8460 47.1322 47.1943 47.2572 47.5681 47.7113 47.9859 48.1645 48.2042 48.2892 48.4496 48.6298 48.7793 49.1380 49.2074 49.5884 49.7406 50.0676 50.5081 50.7302 50.9264 51.0573 51.6990 51.7479 51.9289 52.1623 52.6387 52.7849 53.0671 53.2442 53.4310 53.6371 53.6450 54.1755 54.3225 54.6699 55.3494 55.7517 56.4371 56.5517 56.6638 57.0522 57.2349 57.6613 57.8717 57.9055 58.3358 58.5995 59.0092 59.2054 59.5601 59.6253 59.9644 60.0969 60.2445 60.3332 60.9124 60.9365 61.2411 61.3653 61.6091 61.9798 62.3005 62.3941 62.6750 62.9326 63.2452 63.7819 64.2058 64.4335 64.6409 64.9535 65.3896 65.6579 66.2813 66.4408 66.8861 66.9817 67.5289 67.5923 67.8933 68.3584 68.6254 68.9864 69.2573 69.5014 69.7494 70.0081 70.3533 70.5770 70.7288 71.2199 71.2456 71.4127 71.5868 71.7503 72.1199 72.2836 72.6785 72.8359 72.9046 73.0340 73.4025 73.4645 73.6446 73.7041 73.7978 74.0067 74.1464 74.3747 74.8466 74.9250 75.0434 75.2786 75.3499 75.6689 75.9418 76.1933 76.4442 76.5150 76.6341 76.7763 77.0547 77.1522 77.4727 77.6966 77.8301 78.0391 78.0757 78.3650 78.5562 78.6741 78.8106 78.9597 79.1003 79.1031 79.2665 79.3121 79.4010 79.5683 79.6857 79.9179 79.9720 80.0518 80.1722 80.3631 80.4655 80.5941 80.7736 80.9132 81.0412 81.2601 81.4298 81.4732 81.6540 81.8315 81.9780 82.0339 82.1255 82.2920 82.4847 82.6931 82.7689 83.1662 83.3372 83.4845 83.5323 83.6655 83.9306 83.9671 84.0694 84.3210 84.4689 84.5051 84.6335 84.7149 84.8464 85.0680 85.1979 85.3162 85.3979 85.6358 85.8250 85.8606 86.0019 86.0694 86.2754 86.4003 86.5731 86.7814 86.8804 87.0374 87.0915 87.2642 87.3378 87.5324 87.8444 87.8511 88.1910 88.3276 88.5972 88.6917 88.9426 89.0074 89.2826 89.3617 89.4851 89.5873 89.7252 89.8513 90.0128 90.2097 90.4091 90.4885 90.6409 90.8514 90.9767 91.1637 91.2854 91.4855 91.5718 91.6334 91.8715 92.0614 92.1868 92.2462 92.4478 92.7905 92.8366 92.9625 93.0494 93.1549 93.2139 93.5082 93.5562 93.6734 93.7921 93.9611 94.2075 94.4224 94.5223 94.5831 94.6266 94.9676 95.0268 95.2302 95.3010 95.3908 95.5995 95.6753 95.8104 95.8991 96.1873 96.4593 96.5151 96.6836 96.7901 97.0350 97.1568 97.1906 97.2895 97.4682 97.6702 97.8293 97.9306 98.0967 98.1548 98.4240 98.6361 98.7598 98.8222 98.8705 99.0388 99.1818 99.2844 99.4535 99.5988 99.6576 100.1120 100.1671 100.3990 100.5019 100.6324 100.8310 100.8861 101.2888 101.3758 101.4919 101.5232 101.7429 101.8766 102.0166 102.3511 102.4666 102.5545 102.7781 103.0070 103.1207 103.3832 103.6639 103.7540 103.9063 104.1289 104.2584 104.3813 104.5876 104.8599 104.8695 105.1012 105.3326 105.4262 105.7544 105.7830 106.1187 106.1674 106.3965 106.5646 106.8463 106.9253 107.1655 107.1838 107.5126 107.5577 107.7537 107.9578 108.0483 108.1339 108.2498 108.4912 108.5923 108.8029 109.0151 109.1467 109.3750 109.4710 109.6243 109.8506 109.9703 110.1057 110.2315 110.4067 110.6592 110.6912 110.7706 110.8986 110.9225 111.2372 111.3498 111.3917 111.5727 111.6461 111.9647 112.0570 112.1056 112.2649 112.2975 112.6830 112.7899 112.9375 113.0829 113.1745 113.4549 113.5121 113.5547 113.7115 113.9729 114.1511 114.4475 114.4679 114.5882 114.7667 114.8674 115.1653 115.1973 115.3492 115.5121 115.7886 115.9545 116.0199 116.0527 116.1841 116.2332 116.3752 116.7018 116.8394 116.9052 117.0513 117.3307 117.4013 117.4982 117.6971 117.8311 118.0093 118.0660 118.1734 118.2878 118.5296 118.6222 118.8803 119.0902 119.2701 119.5440 119.8739 119.8910 120.0955 120.2778 120.4539 120.4850 120.6433 120.9329 121.3727 121.5648 121.7104 121.8473 122.1451 122.4880 122.7126 122.8587 123.0804 123.1590 123.3777 123.5050 123.6911 123.9221 123.9682 124.0989 124.2165 124.5026 124.6210 125.0328 125.4026 125.5513 126.0999 126.2368 126.3600 126.5298 126.9404 127.1641 127.4403 127.9643 128.0838 128.1765 128.5285 128.9726 129.0908 129.3221 129.4313 129.5302 129.7717 129.8478 130.1796 130.2385 130.4054 130.6599 130.8085 131.0292 131.3748 131.5761 131.7163 132.0224 132.2706 132.5626 132.8713 133.1609 133.3895 133.5441 133.6460 133.9220 134.0070 134.1646 134.4543 134.6336 134.7817 135.0852 135.4927 135.9706 136.1270 136.4302 137.0041 137.5543 137.8545 138.1162 138.2048 138.6182 138.9939 139.1186 139.4115 139.4847 139.5740 140.0592 140.3145 140.5303 140.7073 140.8080 141.1025 141.2164 141.4946 141.7611 142.0076 142.1755 142.6364 142.9258 143.1177 143.2555 143.6288 143.7065 143.8463 144.0344 144.4585 144.6034 144.6458 144.8346 144.9222 145.1105 145.5645 145.6703 145.7922 145.9668 146.2367 146.4668 146.7410 147.0221 147.1976 147.3105 147.6858 147.9066 148.0965 148.2262 148.4127 148.5812 148.8613 148.9350 149.2737 149.3472 149.5739 149.6868 149.8551 149.9824 150.2370 150.3658 150.5757 150.9224 151.0595 151.2116 151.2838 151.4483 151.6461 152.0166 152.2097 152.3708 152.4390 152.5401 152.8769 153.1527 153.7887 153.8980 154.1826 154.9351 155.2294 155.6462 156.1229 156.4310 156.7442 156.8613 157.1000 157.4147 157.4924 157.5862 157.9941 158.2746 158.5351 158.6085 158.8306 159.0020 159.1850 159.6048 159.8059 160.0108 160.1619 161.0031 161.5884 162.0358 162.9848 163.4175 165.0467 168.1336 168.6354 171.5687 172.4633 173.0898 174.6934 176.2065 176.8502 177.9881 178.1989 179.7670 182.3281 182.6834 185.3042 185.6874 187.1686 188.6243 189.1370 193.2634 194.2841 195.2042 195.9720 196.4812 198.8633 205.1871 208.1351 614.2607 623.6257 626.9787 627.6592 630.4832 633.4612 637.9815 639.7433 639.8844 640.5833 642.2958 643.3955 645.1244 645.3599 646.2014 647.5386 649.0935 649.9943 651.1269 1199.1300 1201.0142 1213.8407 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 O C 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 -0.292403 -0.468960 -0.448253 0.107395 0.043175 -0.100818 -0.278484 -0.269335 -0.299106 0.382744 -0.010576 0.242815 -0.222206 -0.284471 -0.132479 -0.029639 -0.067637 0.282157 -0.251754 -0.102444 -0.181751 -0.276461 0.093416 0.087458 0.094388 0.097558 0.093091 0.087845 0.096842 0.097324 0.115233 0.103609 0.096585 0.097066 0.084217 0.104972 0.102507 0.095009 0.095639 0.101213 0.116462 0.102612 0.112101 0.111642 0.090557 0.140151 0.128401 0.112593 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 O C 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 8.2924 8.4690 8.4483 5.8926 5.9568 6.1008 6.2785 6.2693 6.2991 5.6173 6.0106 5.7572 6.2222 6.2845 6.1325 6.0296 6.0676 5.7178 6.2518 6.1024 6.1818 6.2765 0.9066 0.9125 0.9056 0.9024 0.9069 0.9122 0.9032 0.9027 0.8848 0.8964 0.9034 0.9029 0.9158 0.8950 0.8975 0.9050 0.9044 0.8988 0.8835 0.8974 0.8879 0.8884 0.9094 0.8598 0.8716 0.8874 8.0000 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 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 -0.2924 -0.4690 -0.4483 0.1074 0.0432 -0.1008 -0.2785 -0.2693 -0.2991 0.3827 -0.0106 0.2428 -0.2222 -0.2845 -0.1325 -0.0296 -0.0676 0.2822 -0.2518 -0.1024 -0.1818 -0.2765 0.0934 0.0875 0.0944 0.0976 0.0931 0.0878 0.0968 0.0973 0.1152 0.1036 0.0966 0.0971 0.0842 0.1050 0.1025 0.0950 0.0956 0.1012 0.1165 0.1026 0.1121 0.1116 0.0906 0.1402 0.1284 0.1126 2.1247 2.0338 2.0512 3.6898 3.7816 3.8706 3.9033 3.9105 3.8988 4.1843 3.6951 3.7808 3.9203 3.9402 3.9150 3.7441 3.4484 4.0773 3.9373 3.8639 3.7952 3.9604 1.0271 1.0370 1.0191 1.0010 1.0017 1.0063 1.0020 1.0014 1.0108 1.0312 0.9930 0.9928 1.0103 0.9952 0.9970 1.0048 1.0263 1.0269 1.0010 1.0046 1.0023 1.0028 1.0252 0.9990 1.0026 1.0131 2.1247 2.0338 2.0512 3.6898 3.7816 3.8706 3.9033 3.9105 3.8988 4.1843 3.6951 3.7808 3.9203 3.9402 3.9150 3.7441 3.4484 4.0773 3.9373 3.8639 3.7952 3.9604 1.0271 1.0370 1.0191 1.0010 1.0017 1.0063 1.0020 1.0014 1.0108 1.0312 0.9930 0.9928 1.0103 0.9952 0.9970 1.0048 1.0263 1.0269 1.0010 1.0046 1.0023 1.0028 1.0252 0.9990 1.0026 1.0131 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.1622 0.8121 1.8687 2.0032 0.8890 0.8680 0.9426 0.9491 0.9174 0.9975 0.9980 1.0415 1.0188 0.9881 0.9899 0.9955 0.9896 0.9903 0.9941 1.8632 0.9767 0.9531 0.9285 0.9284 0.9883 0.9749 0.9823 0.9812 1.0018 0.9915 0.9916 1.0018 1.0124 0.9799 0.9759 1.6584 0.9450 1.0009 0.8991 0.9779 1.0031 0.9719 0.9138 1.0141 1.0110 1.9103 0.9749 0.9975 1.0011 0 9 0 11 1 9 2 17 3 4 3 5 3 6 3 7 4 5 4 8 4 22 5 9 5 23 6 24 6 25 6 26 7 27 7 28 7 29 8 10 8 30 10 12 10 13 11 14 11 15 11 31 12 32 12 33 12 34 13 35 13 36 13 37 14 17 14 38 14 39 15 16 15 18 16 17 16 19 18 40 18 41 18 42 19 20 19 43 19 44 20 21 20 45 21 46 21 47 -0.022087616 -965.450335414865 -21.53946 19.74232 -1.79714 -9.32661 7.89762 -1.42899 0.40140 -0.74305 -0.34165 2.32130 5.90029