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:.0308,1.5992,1.2692;.207,.6954,-.7647;-3.9879,1.5562,-1.2027;3.2292,1.3092,-.5889;3.0532,.0055,.1115;2.1755,1.2106,.4962;2.859,1.4794,-2.0416;4.4402,2.1285,-.2041;2.4822,-1.1961,-.5404;.7327,1.1375,.2286;2.1476,-2.3191,.1028;-1.3938,1.4887,1.2565;2.2777,-2.4903,1.5865;1.6158,-3.5103,-.6335;-2.1368,2.2814,.1849;-1.8967,.0735,1.1172;-2.9237,-.0089,.2573;-3.1384,1.2968,-.3759;-1.3016,-1.0249,1.9133;-3.7512,-1.2081,-.0626;-3.1272,-2.2029,-.998;-1.9048,-2.1601,-1.5136;3.7944,-.2058,.8763;2.4304,1.6812,1.4384;2.6008,2.5198,-2.2475;3.7191,1.2287,-2.6659;2.0267,.8649,-2.3697;4.7036,2.0035,.8471;5.3065,1.8329,-.7992;4.265,3.1919,-.3791;2.3573,-1.1693,-1.6177;-1.6685,1.8493,2.2507;3.1644,-3.0811,1.8329;1.4242,-3.0364,1.9929;2.3528,-1.5458,2.1226;.6047,-3.756,-.2967;2.2264,-4.3977,-.4438;1.5819,-3.3497,-1.7112;-1.4899,2.6519,-.6107;-2.6565,3.1477,.5979;-1.0908,-.708,2.9359;-1.9464,-1.9016,1.9457;-.3493,-1.3376,1.478;-4.7065,-.8874,-.4891;-4.0175,-1.7324,.8619;-3.772,-3.0389,-1.2529;-1.5614,-2.9407,-2.1807;-1.2084,-1.3569,-1.3102; 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 1919.3917278547 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 1.598e-05 Time for diagonalization 0.249 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.237 sec Total time needed 0.492 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:.0308,1.5992,1.2692;.207,.6954,-.7647;-3.9879,1.5562,-1.2027;3.2292,1.3092,-.5889;3.0532,.0055,.1115;2.1755,1.2106,.4962;2.859,1.4794,-2.0416;4.4402,2.1285,-.2041;2.4822,-1.1961,-.5404;.7327,1.1375,.2286;2.1476,-2.3191,.1028;-1.3938,1.4887,1.2565;2.2777,-2.4903,1.5865;1.6158,-3.5103,-.6335;-2.1368,2.2814,.1849;-1.8967,.0735,1.1172;-2.9237,-.0089,.2573;-3.1384,1.2968,-.3759;-1.3016,-1.0249,1.9133;-3.7512,-1.2081,-.0626;-3.1272,-2.2029,-.998;-1.9048,-2.1601,-1.5136;3.7944,-.2058,.8763;2.4304,1.6812,1.4384;2.6008,2.5198,-2.2475;3.7191,1.2287,-2.6659;2.0267,.8649,-2.3697;4.7036,2.0035,.8471;5.3065,1.8329,-.7992;4.265,3.1919,-.3791;2.3573,-1.1693,-1.6177;-1.6685,1.8493,2.2507;3.1644,-3.0811,1.8329;1.4242,-3.0364,1.9929;2.3528,-1.5458,2.1226;.6047,-3.756,-.2967;2.2264,-4.3977,-.4438;1.5819,-3.3497,-1.7112;-1.4899,2.6519,-.6107;-2.6565,3.1477,.5979;-1.0908,-.708,2.9359;-1.9464,-1.9016,1.9457;-.3493,-1.3376,1.478;-4.7065,-.8874,-.4891;-4.0175,-1.7324,.8619;-3.772,-3.0389,-1.2529;-1.5614,-2.9407,-2.1807;-1.2084,-1.3569,-1.3102; 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:.0308,1.5992,1.2692;.207,.6954,-.7647;-3.9879,1.5562,-1.2027;3.2292,1.3092,-.5889;3.0532,.0055,.1115;2.1755,1.2106,.4962;2.859,1.4794,-2.0416;4.4402,2.1285,-.2041;2.4822,-1.1961,-.5404;.7327,1.1375,.2286;2.1476,-2.3191,.1028;-1.3938,1.4887,1.2565;2.2777,-2.4903,1.5865;1.6158,-3.5103,-.6335;-2.1368,2.2814,.1849;-1.8967,.0735,1.1172;-2.9237,-.0089,.2573;-3.1384,1.2968,-.3759;-1.3016,-1.0249,1.9133;-3.7512,-1.2081,-.0626;-3.1272,-2.2029,-.998;-1.9048,-2.1601,-1.5136;3.7944,-.2058,.8763;2.4304,1.6812,1.4384;2.6008,2.5198,-2.2475;3.7191,1.2287,-2.6659;2.0267,.8649,-2.3697;4.7036,2.0035,.8471;5.3065,1.8329,-.7992;4.265,3.1919,-.3791;2.3573,-1.1693,-1.6177;-1.6685,1.8493,2.2507;3.1644,-3.0811,1.8329;1.4242,-3.0364,1.9929;2.3528,-1.5458,2.1226;.6047,-3.756,-.2967;2.2264,-4.3977,-.4438;1.5819,-3.3497,-1.7112;-1.4899,2.6519,-.6107;-2.6565,3.1477,.5979;-1.0908,-.708,2.9359;-1.9464,-1.9016,1.9457;-.3493,-1.3376,1.478;-4.7065,-.8874,-.4891;-4.0175,-1.7324,.8619;-3.772,-3.0389,-1.2529;-1.5614,-2.9407,-2.1807;-1.2084,-1.3569,-1.3102; 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 2870 GEPOL Volume 2230.9053 GEPOL Surface-area 1305.0822 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -965.42290899 1919.39172785 -2884.81463684 -5125.82560494 2241.01096809 -0.03021908 -1926.42260189 960.99969290 2.00460272 82.000048500985 82.000048500985 164.000097001969 -95.144697257364 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 -524.7076 -522.9994 -522.9808 -283.3196 -282.0787 -281.5979 -280.5273 -280.2805 -280.0071 -279.9839 -279.7923 -279.7499 -279.7358 -279.7215 -279.7032 -279.5203 -279.2643 -279.1980 -279.1904 -279.1854 -279.1604 -279.1180 -33.6314 -31.6149 -31.0745 -27.3434 -26.8725 -25.1713 -24.9643 -23.8115 -23.4286 -22.9964 -22.3659 -21.9105 -21.8028 -21.5539 -21.2772 -20.1621 -18.8779 -18.2213 -18.0822 -17.3975 -17.2336 -16.7560 -16.4513 -16.3928 -15.7200 -15.6611 -15.5384 -15.3584 -15.2777 -14.8217 -14.7437 -14.5311 -14.3647 -14.2093 -13.9999 -13.8276 -13.7339 -13.5427 -13.3706 -13.1912 -13.1124 -13.0048 -12.9163 -12.8511 -12.6866 -12.5029 -12.3694 -12.3169 -12.2850 -12.0263 -11.6604 -11.3691 -11.0893 -10.7987 -10.3778 -10.0692 -9.6027 -9.4804 -9.3169 -8.5384 0.7122 1.8491 2.4480 2.8397 3.1144 3.3242 3.5667 3.7480 3.8582 4.2073 4.2773 4.5467 4.6397 4.7577 4.8448 4.9533 5.0344 5.1301 5.1784 5.2462 5.3249 5.5541 5.6364 5.7567 5.8734 6.0405 6.0849 6.1721 6.3890 6.4330 6.5524 6.6669 6.7338 6.8788 6.9309 6.9974 7.0737 7.2173 7.2690 7.3341 7.6214 7.7455 7.8465 7.8982 8.0393 8.1130 8.3077 8.3313 8.6123 8.7022 8.7747 9.1232 9.2231 9.3450 9.4067 9.6646 9.7544 9.8785 10.0210 10.0942 10.2926 10.4363 10.6573 10.7651 10.8312 10.9729 11.1435 11.3281 11.4215 11.4959 11.6459 11.7317 11.8886 11.9422 12.1769 12.2962 12.4523 12.5296 12.6364 12.7022 12.7775 12.9533 12.9875 13.1940 13.3170 13.3470 13.4421 13.5266 13.6153 13.7503 13.7877 13.8722 13.9863 14.0538 14.1413 14.1822 14.2656 14.3400 14.4563 14.5157 14.5949 14.7179 14.7822 14.8491 14.9274 15.0614 15.1261 15.2592 15.2815 15.3273 15.3515 15.5391 15.6218 15.6469 15.8228 15.8797 16.0901 16.1923 16.2631 16.3748 16.5392 16.5927 16.7274 16.9198 16.9790 17.0875 17.1777 17.2498 17.3067 17.5264 17.6470 17.8976 17.9750 18.0309 18.2219 18.3387 18.4384 18.7621 18.8076 19.0693 19.2874 19.4207 19.7064 19.8675 19.9985 20.1574 20.3760 20.4018 20.4964 20.6468 21.0154 21.2167 21.3479 21.4317 21.6460 21.8450 21.9358 22.1265 22.2214 22.3688 22.7001 22.7463 23.1327 23.2262 23.2996 23.4493 23.7928 23.9134 24.1736 24.3144 24.3826 24.5632 24.8841 25.0794 25.1068 25.3448 25.6542 25.6941 25.8776 26.0323 26.2311 26.3857 26.5287 26.6597 26.8504 27.0966 27.2674 27.4604 27.6116 27.7538 27.7601 27.8540 28.1738 28.2286 28.3230 28.4956 28.5821 28.7083 28.8410 29.0521 29.1948 29.2641 29.3699 29.5344 29.7255 29.8860 30.1691 30.2167 30.2612 30.3850 30.5133 30.5661 30.6767 30.9292 31.0000 31.1521 31.2114 31.4803 31.5175 31.6172 31.8065 31.8406 32.0408 32.3597 32.3865 32.4593 32.6322 32.8648 32.9534 33.0262 33.0809 33.2456 33.3447 33.5033 33.6049 33.7101 33.8715 34.1141 34.2304 34.4359 34.5375 34.6349 34.8647 35.0038 35.2192 35.2473 35.4605 35.7350 35.7622 35.9459 36.0024 36.2674 36.3598 36.4664 36.5481 36.6816 37.0098 37.1533 37.3772 37.4388 37.5341 37.6897 37.8060 37.9363 38.1113 38.3277 38.4115 38.5261 38.8083 38.9433 39.0797 39.3279 39.4007 39.6271 39.7287 39.9547 40.0988 40.1829 40.3198 40.4222 40.5572 40.7606 40.9512 41.2149 41.2291 41.4180 41.4796 41.6006 41.7983 41.9155 42.0956 42.1454 42.3607 42.5372 42.5423 42.7232 42.8152 42.8687 42.9453 43.0453 43.1509 43.2449 43.2683 43.6721 43.8595 43.9258 43.9501 44.1426 44.2276 44.3256 44.3718 44.5407 44.6141 44.7464 44.8788 44.8872 45.1515 45.3630 45.5496 45.6983 45.8554 46.0941 46.2225 46.2988 46.4553 46.5232 46.5975 46.9764 47.1225 47.1635 47.5346 47.7185 48.0130 48.0277 48.3364 48.4283 48.5943 48.9562 49.0875 49.3867 49.4802 49.5983 49.9344 50.1728 50.2831 50.5644 50.6455 50.9990 51.0254 51.3535 51.5833 51.7941 52.1722 52.2813 52.3621 52.7514 53.0467 53.3602 53.6251 53.7590 54.0928 54.2453 54.6367 54.9308 55.2152 55.3110 55.6145 56.1555 56.3954 56.7004 56.9684 57.3275 57.8315 58.0538 58.1935 58.2953 58.5226 58.5889 58.8198 59.0719 59.4671 59.7448 59.8696 60.2232 60.3411 60.6583 60.9703 61.1909 61.5413 62.0565 62.1539 62.4452 62.7813 62.9817 63.1615 63.5075 63.5746 63.8577 64.1916 64.4456 64.7896 64.9052 65.2628 65.6181 65.7507 66.2156 66.4147 66.6947 66.8483 67.4991 67.7521 68.1588 68.6475 69.0134 69.2318 69.5947 69.7835 70.4016 70.5673 70.7607 71.1060 71.2638 71.3660 71.5640 71.9401 72.0266 72.4053 72.6390 72.7615 72.9390 73.0400 73.2753 73.3600 73.7262 74.0473 74.1599 74.3069 74.5215 74.5565 74.7493 74.7967 74.9675 75.2178 75.5745 75.8860 76.0466 76.2861 76.4295 76.6772 76.7153 76.9660 77.1015 77.3142 77.5428 77.6161 77.8891 77.9685 78.0764 78.3612 78.4642 78.5431 78.7149 78.8753 79.1398 79.1811 79.3948 79.4214 79.5950 79.7002 79.8591 80.0103 80.0835 80.1944 80.3679 80.5100 80.5845 80.7461 80.9741 81.2450 81.3056 81.5532 81.6864 81.8344 82.0136 82.1843 82.2347 82.5657 82.6238 82.8229 82.8617 82.9315 83.2550 83.3459 83.4777 83.5889 83.7835 83.8959 84.0141 84.0914 84.2958 84.3229 84.3740 84.6320 84.7587 84.7893 84.8478 85.0672 85.1656 85.4287 85.6645 85.7732 85.8340 86.0288 86.2153 86.2948 86.5182 86.5966 86.8109 86.9306 87.0562 87.1512 87.2727 87.5898 87.6950 87.7794 87.8777 88.1502 88.1918 88.2568 88.3824 88.4603 88.7888 88.9072 89.0940 89.1930 89.3700 89.4167 89.7164 89.8044 90.0103 90.1534 90.4297 90.5692 90.7942 90.8882 91.0234 91.2165 91.3749 91.6002 91.6531 91.7482 91.8457 92.1389 92.3342 92.3916 92.5617 92.7185 92.7871 93.1099 93.2006 93.3161 93.3692 93.4907 93.6629 93.8707 93.8862 94.0683 94.3195 94.5257 94.6220 94.7334 94.9245 95.1158 95.1793 95.4296 95.5706 95.7427 95.8146 95.9256 96.1085 96.2859 96.4331 96.4912 96.7692 96.8280 96.9544 96.9840 97.1472 97.3213 97.4524 97.5490 97.5926 97.8582 98.0543 98.2358 98.2966 98.6015 98.7047 98.8340 98.9740 99.0800 99.2120 99.4319 99.4785 99.7105 99.8327 99.8868 100.0023 100.1436 100.2957 100.5273 100.5962 100.7558 100.8937 100.9337 101.2123 101.3602 101.5700 101.7661 101.9551 102.1536 102.4155 102.5453 102.7043 102.8680 102.9704 103.3114 103.4214 103.5198 103.6440 103.7058 103.9722 104.1813 104.3690 104.4882 104.6942 104.9045 105.0689 105.0892 105.2025 105.6201 105.7222 105.9469 105.9574 106.0046 106.2136 106.5399 106.6355 106.8336 107.1483 107.2668 107.5157 107.7375 107.9937 108.1250 108.4155 108.5689 108.6410 108.7787 109.0790 109.1584 109.2939 109.4096 109.5007 109.7711 109.9871 110.0447 110.3222 110.4663 110.5041 110.6484 110.8330 111.0721 111.1774 111.2014 111.3709 111.5096 111.6068 111.8092 112.0067 112.1329 112.2129 112.5337 112.5709 112.6983 112.9437 113.0179 113.1001 113.1448 113.5213 113.7913 113.8557 113.9138 114.0780 114.1245 114.3725 114.4837 114.6211 114.8054 115.0019 115.1508 115.2406 115.4735 115.5714 115.8148 116.0006 116.2296 116.2454 116.2761 116.3847 116.4532 116.6255 116.6905 116.7594 116.9700 117.1829 117.3882 117.5540 117.7994 117.8268 117.9353 118.0473 118.2179 118.3308 118.4456 118.6817 118.7272 118.8622 119.0785 119.2245 119.5432 119.5824 119.7968 119.8609 120.3035 120.4728 120.6568 120.8041 120.8745 121.1166 121.2431 121.3073 121.6523 121.8534 122.1771 122.2847 122.4696 122.8831 123.0656 123.2191 123.3970 123.7078 123.7898 123.8902 124.2192 124.3888 124.6965 124.9965 125.0267 125.3581 125.8636 125.9380 126.3388 126.5891 126.6610 126.8243 127.4316 127.5634 127.9739 128.1237 128.3049 128.4362 128.5084 128.7812 129.1884 129.5312 129.5544 129.8943 130.0078 130.1162 130.3321 130.4099 130.5684 130.8424 130.9930 131.3198 131.6148 131.6785 131.7907 131.9412 132.2815 132.4181 132.5293 132.9435 133.1843 133.4471 133.5739 134.2010 134.2927 134.3575 134.6059 134.7200 134.7926 135.0597 135.6022 135.7360 136.1668 136.7102 136.7416 137.3862 137.4712 137.8101 138.0294 138.2052 138.5871 138.9005 139.0142 139.3605 139.6976 139.9810 140.3870 140.5584 140.9204 141.0551 141.3087 141.4439 141.6119 141.7684 142.0090 142.1952 142.2761 142.4770 142.9495 143.1845 143.4528 143.6007 143.9801 144.1456 144.2266 144.5211 144.9277 145.0330 145.2915 145.6019 145.6869 145.8701 146.0212 146.0915 146.3641 146.4319 146.5562 146.9854 147.1484 147.2276 147.6296 147.7818 148.1795 148.2447 148.5145 148.7996 149.0744 149.1609 149.3339 149.6165 149.6927 149.7545 150.1712 150.4111 150.5662 150.6535 150.8898 150.9682 151.0771 151.2763 151.5486 151.7574 151.9588 152.0300 152.2469 152.5607 152.8587 153.0249 153.3279 153.5679 153.9805 154.3100 154.4558 154.9175 155.3598 155.5183 156.1061 156.2456 156.7636 157.1549 157.3457 157.6111 157.7362 157.8162 158.1773 158.6418 158.6643 158.9139 159.2837 159.3972 159.6335 159.6828 159.8580 160.3636 160.6674 160.9002 161.1870 161.5744 161.7506 162.2499 162.8457 165.1449 167.3960 168.4337 171.3751 173.0179 173.7316 175.2586 176.7181 177.3026 178.1012 180.1219 180.5024 182.3391 183.5178 185.5759 186.4804 187.5426 188.7624 189.8500 193.6216 193.8093 195.0818 196.2566 198.1840 200.6193 205.3082 208.5893 617.0247 623.2138 626.2482 627.7601 632.4934 634.2018 638.0277 638.9151 640.2999 641.1619 642.2597 643.5189 644.7957 645.9263 646.3554 648.0238 649.7652 650.7843 651.3879 1198.9998 1204.1709 1213.8438 -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 -0.303209 -0.470534 -0.452280 0.135855 -0.041997 -0.087731 -0.296472 -0.261513 -0.239221 0.376388 -0.026645 0.311398 -0.294387 -0.239917 -0.156742 -0.019444 -0.129330 0.288529 -0.249773 -0.091518 -0.174531 -0.288583 0.111852 0.090980 0.100604 0.099183 0.094269 0.086547 0.094858 0.095579 0.122495 0.117385 0.118558 0.096367 0.096694 0.087506 0.107491 0.094592 0.110674 0.106958 0.121305 0.111903 0.083522 0.089204 0.102782 0.130263 0.128326 0.111756 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 8.3032 8.4705 8.4523 5.8641 6.0420 6.0877 6.2965 6.2615 6.2392 5.6236 6.0266 5.6886 6.2944 6.2399 6.1567 6.0194 6.1293 5.7115 6.2498 6.0915 6.1745 6.2886 0.8881 0.9090 0.8994 0.9008 0.9057 0.9135 0.9051 0.9044 0.8775 0.8826 0.8814 0.9036 0.9033 0.9125 0.8925 0.9054 0.8893 0.8930 0.8787 0.8881 0.9165 0.9108 0.8972 0.8697 0.8717 0.8882 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 -0.3032 -0.4705 -0.4523 0.1359 -0.0420 -0.0877 -0.2965 -0.2615 -0.2392 0.3764 -0.0266 0.3114 -0.2944 -0.2399 -0.1567 -0.0194 -0.1293 0.2885 -0.2498 -0.0915 -0.1745 -0.2886 0.1119 0.0910 0.1006 0.0992 0.0943 0.0865 0.0949 0.0956 0.1225 0.1174 0.1186 0.0964 0.0967 0.0875 0.1075 0.0946 0.1107 0.1070 0.1213 0.1119 0.0835 0.0892 0.1028 0.1303 0.1283 0.1118 2.1325 2.0136 2.0555 3.7763 3.8005 3.8594 3.8950 3.8923 3.8397 4.0894 3.6815 3.7460 3.9390 3.9210 3.8501 3.6600 3.4356 4.0682 3.9461 3.8536 3.8402 3.8907 1.0016 1.0320 0.9997 0.9991 1.0207 1.0048 1.0024 1.0027 1.0040 0.9917 0.9967 0.9959 1.0010 0.9957 0.9974 1.0056 1.0296 1.0226 1.0045 1.0022 0.9971 1.0212 1.0002 0.9998 1.0045 1.0163 2.1325 2.0136 2.0555 3.7763 3.8005 3.8594 3.8950 3.8923 3.8397 4.0894 3.6815 3.7460 3.9390 3.9210 3.8501 3.6600 3.4356 4.0682 3.9461 3.8536 3.8402 3.8907 1.0016 1.0320 0.9997 0.9991 1.0207 1.0048 1.0024 1.0027 1.0040 0.9917 0.9967 0.9959 1.0010 0.9957 0.9974 1.0056 1.0296 1.0226 1.0045 1.0022 0.9971 1.0212 1.0002 0.9998 1.0045 1.0163 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 1.1257 0.8623 1.7987 2.0209 0.9613 0.9179 0.9286 0.9301 0.8529 0.9538 1.0093 1.0076 1.0328 0.9880 0.9913 0.9982 0.9842 0.9941 0.9939 1.8359 0.9977 0.9444 0.9620 0.9143 0.9297 0.9652 0.9789 0.9909 1.0062 0.9830 0.9795 1.0032 0.9913 0.9836 0.9714 1.6268 0.9737 1.0261 0.9092 0.9777 1.0048 0.9595 0.9614 0.9948 0.9981 1.8823 0.9865 0.9991 0.9905 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 -0.027678911 -965.450587899817 16.95421 -15.13658 1.81764 -12.86386 12.27957 -0.58429 1.29543 1.15136 2.44679 3.10354 7.88857