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 N C C 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 2 2 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 3 266.23139999999984 AuxInfo=1/0/N:14,15,16,10,21,19,18,22,17,12,13,11,8,9,20,7,2,5,3,4,6,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.3,19.3,20.3,22.4/rA:48nN4CC3C3C3CCC3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s1;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s1;/rC:2.0275,-1.5115,.4956;1.9336,-.4395,1.5439;2.6227,.8246,1.1126;1.9157,2.0164,.778;2.6647,3.1522,.3574;-4.9907,-2.4759,-1.0079;1.3022,-1.1979,-.7855;3.995,.8072,1.048;.5066,2.1441,.8536;1.6419,-2.8309,1.0519;4.0736,3.078,.2854;4.7286,1.9296,.6281;1.9894,4.3483,.0189;-5.5742,-1.22,-.3528;-5.3349,-3.711,-.1665;-5.5576,-2.6372,-2.4233;-.1785,-1.2342,-.6426;-.1172,3.3158,.5227;.6283,4.4319,.0971;-3.5334,-2.3507,-1.0868;-.9167,-2.1857,-1.2218;-2.3317,-2.2519,-1.1422;2.4228,-.849,2.4273;.8818,-.3183,1.7879;1.6521,-.2185,-1.113;1.6447,-1.936,-1.5097;4.5339,-.0905,1.3326;-.1013,1.3156,1.189;2.3326,-3.0842,1.8513;1.7009,-3.5799,.2667;.6293,-2.7828,1.4416;4.6276,3.9508,-.0388;5.8083,1.8774,.5853;2.5745,5.2016,-.3021;-5.1859,-1.0788,.6568;-6.6602,-1.3068,-.2859;-5.3446,-.3248,-.9321;-4.9291,-4.6211,-.6099;-4.9431,-3.6243,.8478;-6.4186,-3.8239,-.0998;-6.6439,-2.7343,-2.3786;-5.3234,-1.7739,-3.0475;-5.16,-3.5273,-2.9125;-.6603,-.4436,-.0799;-1.1948,3.3869,.5933;.1207,5.3518,-.162;-.429,-2.968,-1.7975;3.0148,-1.5824,.236; 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 1 Mult 1 NEL 158 Dim 1046 ENuc 1648.7159076778 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 4.349e-06 Time for diagonalization 0.243 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 0.487 sec 7 6 6 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 1 266.23139999999984 AuxInfo=1/0/N:14,15,16,10,21,19,18,22,17,12,13,11,8,9,20,7,2,5,3,4,6,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.3,19.3,20.3,22.4/rA:48nN4CC3C3C3CCC3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s1;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s1;/rC:2.0275,-1.5115,.4956;1.9336,-.4395,1.5439;2.6227,.8246,1.1126;1.9157,2.0164,.778;2.6647,3.1522,.3574;-4.9907,-2.4759,-1.0079;1.3022,-1.1979,-.7855;3.995,.8072,1.048;.5066,2.1441,.8536;1.6419,-2.8309,1.0519;4.0736,3.078,.2854;4.7286,1.9296,.6281;1.9894,4.3483,.0189;-5.5742,-1.22,-.3528;-5.3349,-3.711,-.1665;-5.5576,-2.6372,-2.4233;-.1785,-1.2342,-.6426;-.1172,3.3158,.5227;.6283,4.4319,.0971;-3.5334,-2.3507,-1.0868;-.9167,-2.1857,-1.2218;-2.3317,-2.2519,-1.1422;2.4228,-.849,2.4273;.8818,-.3183,1.7879;1.6521,-.2185,-1.113;1.6447,-1.936,-1.5097;4.5339,-.0905,1.3326;-.1013,1.3156,1.189;2.3326,-3.0842,1.8513;1.7009,-3.5799,.2667;.6293,-2.7828,1.4416;4.6276,3.9508,-.0388;5.8083,1.8774,.5853;2.5745,5.2016,-.3021;-5.1859,-1.0788,.6568;-6.6602,-1.3068,-.2859;-5.3446,-.3248,-.9321;-4.9291,-4.6211,-.6099;-4.9431,-3.6243,.8478;-6.4186,-3.8239,-.0998;-6.6439,-2.7343,-2.3786;-5.3234,-1.7739,-3.0475;-5.16,-3.5273,-2.9125;-.6603,-.4436,-.0799;-1.1948,3.3869,.5933;.1207,5.3518,-.162;-.429,-2.968,-1.7975;3.0148,-1.5824,.236; 1 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" 266.23139999999984 AuxInfo=1/0/N:14,15,16,10,21,19,18,22,17,12,13,11,8,9,20,7,2,5,3,4,6,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.3,19.3,20.3,22.4/rA:48nN4CC3C3C3CCC3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s1;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s1;/rC:2.0275,-1.5115,.4956;1.9336,-.4395,1.5439;2.6227,.8246,1.1126;1.9157,2.0164,.778;2.6647,3.1522,.3574;-4.9907,-2.4759,-1.0079;1.3022,-1.1979,-.7855;3.995,.8072,1.048;.5066,2.1441,.8536;1.6419,-2.8309,1.0519;4.0736,3.078,.2854;4.7286,1.9296,.6281;1.9894,4.3483,.0189;-5.5742,-1.22,-.3528;-5.3349,-3.711,-.1665;-5.5576,-2.6372,-2.4233;-.1785,-1.2342,-.6426;-.1172,3.3158,.5227;.6283,4.4319,.0971;-3.5334,-2.3507,-1.0868;-.9167,-2.1857,-1.2218;-2.3317,-2.2519,-1.1422;2.4228,-.849,2.4273;.8818,-.3183,1.7879;1.6521,-.2185,-1.113;1.6447,-1.936,-1.5097;4.5339,-.0905,1.3326;-.1013,1.3156,1.189;2.3326,-3.0842,1.8513;1.7009,-3.5799,.2667;.6293,-2.7828,1.4416;4.6276,3.9508,-.0388;5.8083,1.8774,.5853;2.5745,5.2016,-.3021;-5.1859,-1.0788,.6568;-6.6602,-1.3068,-.2859;-5.3446,-.3248,-.9321;-4.9291,-4.6211,-.6099;-4.9431,-3.6243,.8478;-6.4186,-3.8239,-.0998;-6.6439,-2.7343,-2.3786;-5.3234,-1.7739,-3.0475;-5.16,-3.5273,-2.9125;-.6603,-.4436,-.0799;-1.1948,3.3869,.5933;.1207,5.3518,-.162;-.429,-2.968,-1.7975;3.0148,-1.5824,.236; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM N C H 1.8900 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 2856 GEPOL Volume 2265.2174 GEPOL Surface-area 1318.8016 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -870.50506032 1648.71590768 -2519.22096800 -4428.95767098 1909.73670299 -0.09918662 -1736.70892537 866.20386505 2.00496557 79.000008915831 79.000008915831 158.000017831663 -89.066109933923 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -396.2473 -281.5956 -281.5902 -281.1726 -280.8393 -280.7628 -280.6649 -280.5950 -280.4987 -280.4247 -280.2673 -280.1512 -280.1079 -280.0947 -280.0662 -280.0610 -280.0564 -280.0097 -279.9047 -279.4202 -279.4083 -279.4058 -31.2954 -27.7025 -26.2960 -26.2127 -25.9073 -25.2440 -24.2166 -23.8473 -23.8061 -23.1173 -22.7057 -21.9604 -21.9532 -21.7656 -20.4291 -20.1902 -19.7671 -19.4547 -18.8989 -18.5128 -17.5397 -17.2759 -17.1786 -16.9340 -16.6430 -16.3307 -15.9125 -15.4336 -15.3430 -14.9379 -14.9181 -14.7968 -14.6345 -14.4515 -14.2751 -14.1199 -13.9072 -13.8793 -13.8186 -13.5385 -13.4700 -13.4203 -13.0794 -12.9423 -12.6190 -12.4617 -12.3035 -12.1925 -12.0352 -11.9751 -11.8121 -11.7408 -10.8112 -10.0553 -9.4367 -9.2413 -8.5914 0.0951 0.6005 0.9771 1.9642 2.6244 2.8250 3.0729 3.3480 3.6473 3.7037 3.9598 3.9783 4.1388 4.3222 4.3760 4.4500 4.5310 4.6275 4.7271 4.7971 4.7994 4.9852 5.0396 5.1196 5.1396 5.3522 5.3906 5.5233 5.5863 5.7390 5.9175 5.9979 6.1265 6.2746 6.4895 6.5820 6.5963 6.5988 6.7747 6.8432 6.9517 6.9757 7.0594 7.1484 7.2944 7.3897 7.5860 7.6893 7.8008 7.8510 7.9285 8.1312 8.2205 8.3658 8.4317 8.6039 8.6521 8.8396 8.9908 9.0610 9.2312 9.4027 9.5598 9.6138 9.6781 9.7500 9.9144 10.0327 10.0851 10.1549 10.2988 10.4228 10.5116 10.6209 10.7395 10.8471 11.0480 11.2653 11.3701 11.4187 11.5052 11.6934 11.8641 11.9261 12.0313 12.2765 12.2963 12.3026 12.3860 12.4454 12.4740 12.6805 12.7402 13.0206 13.0829 13.1977 13.3293 13.3531 13.4498 13.5446 13.5853 13.6693 13.7895 13.9240 13.9774 14.0359 14.1729 14.2427 14.3414 14.3815 14.5307 14.5414 14.5627 14.7288 14.7860 14.9210 14.9977 15.0918 15.1903 15.2878 15.3667 15.4624 15.5013 15.6075 15.7431 15.7640 15.9961 16.1767 16.3405 16.5241 16.5660 16.7572 16.8349 16.9007 16.9945 17.1860 17.2715 17.6441 17.6610 17.9064 17.9684 18.1049 18.3017 18.6066 18.7047 18.8106 18.8613 19.2645 19.3611 19.4107 19.7100 19.8158 19.8540 20.1881 20.4466 20.5293 20.8146 20.8463 20.9263 21.0408 21.1993 21.2871 21.4483 21.5487 21.6382 21.7511 21.8140 21.9452 22.0529 22.3592 22.5018 22.6903 22.8360 23.0048 23.0230 23.3132 23.4051 23.4475 23.7466 23.9666 24.0494 24.1379 24.3243 24.3890 24.5888 24.6796 24.8707 25.0258 25.2208 25.3149 25.6223 25.6854 26.0881 26.1267 26.2486 26.5887 26.6654 26.7452 26.8731 26.9642 27.1627 27.2945 27.4947 27.6371 27.6880 27.8070 27.8871 28.0217 28.1488 28.2315 28.3653 28.4240 28.5917 28.6447 28.7561 28.8416 28.9443 29.3739 29.4555 29.5609 29.7575 30.0065 30.0829 30.4264 30.5498 30.5834 30.6281 30.7821 30.9442 30.9804 31.0859 31.2183 31.4943 31.6536 31.8620 32.1417 32.2119 32.3430 32.4024 32.6644 32.8641 32.9185 33.0134 33.2845 33.3437 33.5501 33.7093 33.8757 34.0324 34.0982 34.2939 34.4541 34.5384 34.6753 34.7577 34.8069 34.9318 35.0921 35.1608 35.4468 35.5581 35.6203 35.8980 36.1542 36.2921 36.3391 36.4056 36.6212 36.7258 36.9963 37.1560 37.2668 37.3296 37.4319 37.5629 37.7714 37.9341 37.9967 38.0910 38.2314 38.3759 38.5738 38.6004 38.8570 39.0307 39.1365 39.2345 39.3101 39.4506 39.5042 39.5586 39.8932 40.0355 40.2487 40.3248 40.5447 40.6219 40.7413 40.9841 41.0829 41.3001 41.3652 41.6493 41.7834 42.0254 42.1274 42.1344 42.1945 42.3996 42.4119 42.4760 42.5678 42.6200 42.8671 42.9650 43.1956 43.2709 43.3523 43.6194 43.7434 43.7576 43.9848 44.1724 44.2758 44.4671 44.7197 44.7520 44.9439 45.1015 45.2774 45.4788 45.7484 45.9213 46.0625 46.0963 46.2711 46.4454 46.5830 46.6558 46.7553 46.8268 47.0686 47.2884 47.3351 47.4313 47.6009 47.8751 48.0775 48.4027 48.4388 48.5426 48.5927 48.7740 48.9605 49.2328 49.3700 49.4976 49.7417 49.7808 50.1595 50.3594 50.4269 50.7096 50.8688 51.0311 51.3547 51.6613 51.8047 51.9456 52.1964 52.4431 52.6255 53.3561 53.5502 53.9644 54.1386 54.3290 54.7100 54.7927 55.0206 55.4992 55.5692 55.9709 56.1622 56.4344 56.8075 57.3254 57.5365 57.8379 57.9964 58.2609 58.4406 58.6222 58.8316 58.8800 58.9987 59.1836 59.3321 59.7959 59.8744 60.2374 60.3398 60.8934 61.2537 61.7865 61.9537 62.1685 62.3340 62.3385 62.4947 63.1699 63.4967 63.7438 63.9365 64.0773 64.4329 64.5998 65.2369 65.7378 66.3460 66.4869 66.5797 67.1727 67.2923 67.8869 68.0292 68.4850 68.8544 68.9862 69.1907 69.3785 69.6850 69.9941 70.4757 70.4923 70.6231 70.8188 71.2398 71.4769 71.7275 71.7934 71.9918 72.0829 72.2930 72.4225 73.0088 73.0992 73.4304 73.6635 73.7840 74.0064 74.1913 74.5319 74.6308 74.9304 74.9685 75.1908 75.4168 75.5778 75.5939 75.8752 76.0718 76.1751 76.5697 76.7258 76.7620 76.8045 76.9372 77.0511 77.2977 77.3424 77.3490 77.5598 77.8881 78.1778 78.4228 78.6478 78.8109 78.8859 78.9621 79.0150 79.0670 79.2110 79.3427 79.4157 79.6202 79.8508 79.9205 80.0426 80.2324 80.2633 80.5109 80.6417 80.6500 80.7777 80.9788 81.2093 81.3570 81.5205 81.5882 81.6739 81.7509 82.0578 82.1500 82.2545 82.6746 82.7639 82.8220 82.9432 83.1385 83.3602 83.4088 83.4953 83.7137 83.7973 83.9509 84.0631 84.1110 84.2331 84.3576 84.5678 84.6127 84.6807 84.8466 84.9877 85.0544 85.2504 85.2649 85.3631 85.4604 85.6993 85.8017 85.9625 86.0818 86.1652 86.3731 86.4591 86.4969 86.5476 86.7091 86.8696 86.9174 87.0095 87.2101 87.2902 87.5140 87.6370 87.8373 87.9852 88.3075 88.4430 88.6266 88.7313 88.7891 88.9691 89.1503 89.1680 89.2492 89.3389 89.4355 89.5697 89.7639 90.0118 90.2515 90.4173 90.5556 90.5973 90.9205 91.0147 91.1111 91.2737 91.6611 91.7504 91.8365 91.8970 92.0618 92.0895 92.1958 92.3509 92.4526 92.6649 92.9103 93.1133 93.2688 93.3916 93.5265 93.5538 93.7944 93.8675 94.1007 94.2335 94.2404 94.3040 94.4366 94.5301 94.6030 94.7155 94.8627 94.9472 94.9811 95.1540 95.1979 95.4879 95.5894 95.7980 95.9935 96.0771 96.4779 96.7544 96.7896 96.9465 97.0454 97.1127 97.2490 97.4249 97.5669 97.8034 97.8338 97.9221 98.0753 98.1992 98.5613 98.7488 98.8883 99.0063 99.1430 99.4793 99.5440 99.7620 99.7988 99.9772 100.0658 100.2972 100.3298 100.4127 100.5735 100.7561 100.9379 101.0358 101.1584 101.6160 101.7788 101.8586 102.1101 102.4075 102.6317 102.6518 102.9405 103.1007 103.2419 103.3582 103.4103 103.6893 103.8049 103.9571 103.9951 104.1137 104.3051 104.4746 104.5522 104.5892 104.9776 105.1825 105.2358 105.3741 105.6030 105.7233 105.8164 105.9355 106.2561 106.5500 106.6393 106.6938 106.8972 107.2251 107.3984 107.6027 107.8483 107.9780 107.9908 108.1467 108.1867 108.5177 108.6787 108.8911 109.0410 109.3416 109.4502 109.6857 109.7381 109.8046 109.9405 110.0673 110.2268 110.4422 110.5178 110.7185 110.8612 111.0446 111.1557 111.4032 111.5006 111.5950 111.9793 112.1584 112.3351 112.4280 112.7039 112.9555 113.0176 113.0550 113.1792 113.4215 113.5609 114.0791 114.1652 114.2965 114.4424 114.5690 114.6676 114.8300 114.9100 114.9983 115.0922 115.1693 115.3278 115.4385 115.5639 115.6503 115.7283 115.8883 115.9297 116.1630 116.3250 116.4159 116.5154 116.6298 116.7492 116.8834 116.9782 117.0365 117.2755 117.3819 117.5610 117.6943 117.7775 117.8667 117.9962 118.0083 118.3412 118.4567 118.7081 118.8044 119.1161 119.2259 119.3199 119.5138 119.6032 119.9576 120.1554 120.3336 120.4939 120.6896 120.8228 120.8962 121.0888 121.2138 121.2895 121.6856 122.0005 122.2806 122.5524 122.8086 122.8598 123.2509 123.3038 123.4827 123.5775 123.9538 124.1575 124.3922 124.4644 124.8067 124.8538 125.1493 125.3479 125.7244 125.8731 126.0391 126.6108 126.9090 127.3948 127.7636 127.8167 128.0528 128.1605 128.2615 128.5274 128.6234 128.8277 129.1878 129.3928 129.5467 129.6805 129.8140 129.8813 130.1942 130.4019 130.4782 130.6947 130.7326 131.1721 131.3701 131.6376 131.9189 132.2029 132.3702 132.5498 132.7793 132.9599 133.0464 133.2641 133.3888 133.5090 133.7488 134.0531 134.2392 134.3454 134.6806 134.7275 134.9284 135.3443 135.4659 135.6765 135.7861 136.1353 136.5073 136.9581 137.2925 137.6304 137.7925 137.9792 138.4844 138.8756 139.0459 139.2168 139.5042 139.8608 140.1462 140.5523 141.4294 141.6554 142.2653 142.3141 142.4951 142.6826 142.7342 142.9763 143.4616 143.7566 143.8870 144.3568 144.4666 144.5133 144.6766 145.0537 145.3042 145.3962 145.4923 145.5464 146.0227 146.3313 146.5810 147.0375 147.1564 147.4350 147.5512 147.7240 147.8659 147.9534 148.0616 148.1336 148.3409 148.5237 148.6931 148.7655 149.5679 149.6423 149.8063 149.8535 149.9206 149.9783 150.0377 150.3648 150.4548 150.5988 151.3036 151.5832 152.0177 152.2797 152.4982 153.3900 153.4933 153.7632 153.9522 154.4952 154.6626 154.9751 155.0815 155.6272 155.9928 156.4678 156.5062 156.5472 156.7613 157.0207 157.3957 157.5773 157.9753 158.0454 158.0646 158.1197 158.3875 159.6062 160.1222 160.1590 160.3439 160.8100 161.9206 162.0656 163.2381 163.7670 164.6143 165.7447 166.2785 166.9208 167.2847 168.7579 169.9455 170.2887 170.8370 173.5139 177.8158 184.0571 187.9672 616.5198 624.9909 626.5966 630.8093 632.3218 633.6144 635.0733 636.1548 637.1298 638.1060 639.2229 640.6783 643.6827 645.8357 645.9426 647.9847 649.6007 650.7326 651.0935 664.0855 665.8334 901.0723 1.0000000 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 N C C 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 0.221416 -0.101646 0.034742 -0.061140 -0.009608 0.058617 -0.103371 -0.165966 -0.231158 -0.211959 -0.120902 -0.148237 -0.085807 -0.289006 -0.288097 -0.287991 -0.160373 -0.146048 -0.145026 -0.255515 -0.197690 0.229885 0.156352 0.150504 0.158516 0.150037 0.143828 0.154994 0.145224 0.142128 0.138132 0.145261 0.159853 0.143374 0.100319 0.098351 0.101469 0.101709 0.101155 0.098408 0.098532 0.101641 0.101610 0.139856 0.157738 0.160042 0.138441 0.177406 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 N C C 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 6.7786 6.1016 5.9653 6.0611 6.0096 5.9414 6.1034 6.1660 6.2312 6.2120 6.1209 6.1482 6.0858 6.2890 6.2881 6.2880 6.1604 6.1460 6.1450 6.2555 6.1977 5.7701 0.8436 0.8495 0.8415 0.8500 0.8562 0.8450 0.8548 0.8579 0.8619 0.8547 0.8401 0.8566 0.8997 0.9016 0.8985 0.8983 0.8988 0.9016 0.9015 0.8984 0.8984 0.8601 0.8423 0.8400 0.8616 0.8226 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 0.2214 -0.1016 0.0347 -0.0611 -0.0096 0.0586 -0.1034 -0.1660 -0.2312 -0.2120 -0.1209 -0.1482 -0.0858 -0.2890 -0.2881 -0.2880 -0.1604 -0.1460 -0.1450 -0.2555 -0.1977 0.2299 0.1564 0.1505 0.1585 0.1500 0.1438 0.1550 0.1452 0.1421 0.1381 0.1453 0.1599 0.1434 0.1003 0.0984 0.1015 0.1017 0.1012 0.0984 0.0985 0.1016 0.1016 0.1399 0.1577 0.1600 0.1384 0.1774 3.6151 3.8050 3.5145 3.7607 3.8571 4.0310 3.8965 3.9564 3.9191 3.8816 3.9310 3.9126 3.8744 3.8952 3.8964 3.8959 3.8437 3.9339 3.9098 4.0848 4.0225 3.6708 0.9947 0.9962 0.9885 0.9978 1.0014 1.0028 0.9958 0.9927 0.9890 1.0042 0.9905 1.0053 1.0057 1.0036 1.0054 1.0054 1.0053 1.0034 1.0032 1.0055 1.0053 1.0173 0.9930 0.9895 1.0033 0.9929 3.6151 3.8050 3.5145 3.7607 3.8571 4.0310 3.8965 3.9564 3.9191 3.8816 3.9310 3.9126 3.8744 3.8952 3.8964 3.8959 3.8437 3.9339 3.9098 4.0848 4.0225 3.6708 0.9947 0.9962 0.9885 0.9978 1.0014 1.0028 0.9958 0.9927 0.9890 1.0042 0.9905 1.0053 1.0057 1.0036 1.0054 1.0054 1.0053 1.0034 1.0032 1.0055 1.0053 1.0173 0.9930 0.9895 1.0033 0.9929 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.8909 0.8525 0.8932 0.9475 0.8659 0.9745 1.0233 1.1222 1.5238 1.3129 1.2214 1.2433 1.2575 0.9380 0.9412 0.9412 1.3889 -0.2717 0.9637 0.9915 0.9890 1.3026 0.9828 1.5973 0.9676 0.9741 0.9719 0.9773 1.5652 0.9670 0.9824 1.5632 0.9693 0.9872 0.9917 0.9874 0.9868 0.9870 0.9907 0.9910 0.9872 0.9866 1.8661 0.9676 1.2734 0.9807 0.9808 2.7387 1.1667 0.9545 0 1 0 6 0 9 0 47 1 2 1 22 1 23 2 3 2 7 3 4 3 8 4 10 4 12 5 13 5 14 5 15 5 19 5 21 6 16 6 24 6 25 7 11 7 26 8 17 8 27 9 28 9 29 9 30 10 11 10 31 11 32 12 18 12 33 13 34 13 35 13 36 14 37 14 38 14 39 15 40 15 41 15 42 16 20 16 43 17 18 17 44 18 45 19 21 20 21 20 46 -0.021169506 -870.526229826320 -19.80289 22.98913 3.18624 -18.48926 15.95448 -2.53478 -1.79775 2.68138 0.88364 4.16630 10.58989