Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S P O O O O O N N N 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 1 2 3 3 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 353.2056609999998 AuxInfo=1/0/N:24,22,23,17,21,19,20,16,13,14,12,11,15,18,9,10,8,7,6,4,5,3,2,1/E:(2,3)(6,7)(20,21)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1,23.4,24.1/rA:44nS1P4OOOOO1NN2N2C3C3C3C3C3C3CC3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;;s8;s8s9;;s8s12;s9s12;s3s10;s11s15;s14;s6s7s12;s4;s5;s6;s19;s20;s21;s13;s16;s17;s17;s17;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:3.0634,1.8373,1.0119;3.3414,.0903,.2788;2.0958,-.5276,-.5749;3.5935,-1.1126,1.2835;4.5093,-.0915,-.7779;-4.8915,-.0146,-1.9099;-5.9293,-.2746,.0481;-1.2459,-.3795,-.378;-2.072,-.5399,1.8353;-.1075,-.3571,-1.0775;-1.0421,-.5139,.9838;-3.5485,-.3063,-.0348;-2.4766,-.28,-.888;-3.292,-.4403,1.3748;.8184,-.488,-.1517;.3242,-.5947,1.1544;-4.3735,-.4682,2.4043;-4.9136,-.1984,-.5989;4.3161,-.9493,2.5219;4.919,.9471,-1.6924;-6.1372,.1334,-2.6126;5.7907,-.7149,2.3091;3.9425,1.1388,-2.8257;-6.6667,1.5458,-2.5343;-2.5417,-.1835,-1.962;.8602,-.7139,2.0803;-3.9182,-.5442,3.3891;-4.9849,.4332,2.3739;-5.0424,-1.317,2.266;4.1432,-1.878,3.0629;3.8651,-.1368,3.0954;5.8879,.6176,-2.0635;5.0697,1.8757,-1.1385;-5.8985,-.1298,-3.6419;-6.8662,-.5895,-2.244;6.2887,-.719,3.2795;5.9939,.2502,1.8433;6.2395,-1.5,1.7006;3.7567,.2064,-3.3589;4.3659,1.8506,-3.5355;2.9891,1.5449,-2.4867;-6.9363,1.8327,-1.5184;-5.942,2.2639,-2.9188;-7.5653,1.6207,-3.148; 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 1400 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 196 Dim 1046 ENuc 2449.5026333015 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 2.482e-05 Time for diagonalization 0.381 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.177 sec Total time needed 0.563 sec 16 15 8 8 8 8 8 7 7 7 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 1 353.2056609999998 AuxInfo=1/0/N:24,22,23,17,21,19,20,16,13,14,12,11,15,18,9,10,8,7,6,4,5,3,2,1/E:(2,3)(6,7)(20,21)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1,23.4,24.1/rA:44nS1P4OOOOO1NN2N2C3C3C3C3C3C3CC3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;;s8;s8s9;;s8s12;s9s12;s3s10;s11s15;s14;s6s7s12;s4;s5;s6;s19;s20;s21;s13;s16;s17;s17;s17;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:3.0634,1.8373,1.0119;3.3414,.0903,.2788;2.0958,-.5276,-.5749;3.5935,-1.1126,1.2835;4.5093,-.0915,-.7779;-4.8915,-.0146,-1.9099;-5.9293,-.2746,.0481;-1.2459,-.3795,-.378;-2.072,-.5399,1.8353;-.1075,-.3571,-1.0775;-1.0421,-.5139,.9838;-3.5485,-.3063,-.0348;-2.4766,-.28,-.888;-3.292,-.4403,1.3748;.8184,-.488,-.1517;.3242,-.5947,1.1544;-4.3735,-.4682,2.4043;-4.9136,-.1984,-.5989;4.3161,-.9493,2.5219;4.919,.9471,-1.6924;-6.1372,.1334,-2.6126;5.7907,-.7149,2.3091;3.9425,1.1388,-2.8257;-6.6667,1.5458,-2.5343;-2.5417,-.1835,-1.962;.8602,-.7139,2.0803;-3.9182,-.5442,3.3891;-4.9849,.4332,2.3739;-5.0424,-1.317,2.266;4.1432,-1.878,3.0629;3.8651,-.1368,3.0954;5.8879,.6176,-2.0635;5.0697,1.8757,-1.1385;-5.8985,-.1298,-3.6419;-6.8662,-.5895,-2.244;6.2887,-.719,3.2795;5.9939,.2502,1.8433;6.2395,-1.5,1.7006;3.7567,.2064,-3.3589;4.3659,1.8506,-3.5355;2.9891,1.5449,-2.4867;-6.9363,1.8327,-1.5184;-5.9419,2.2639,-2.9188;-7.5653,1.6207,-3.148; 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" 353.2056609999998 AuxInfo=1/0/N:24,22,23,17,21,19,20,16,13,14,12,11,15,18,9,10,8,7,6,4,5,3,2,1/E:(2,3)(6,7)(20,21)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1,23.4,24.1/rA:44nS1P4OOOOO1NN2N2C3C3C3C3C3C3CC3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;;s8;s8s9;;s8s12;s9s12;s3s10;s11s15;s14;s6s7s12;s4;s5;s6;s19;s20;s21;s13;s16;s17;s17;s17;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:3.0634,1.8373,1.0119;3.3414,.0903,.2788;2.0958,-.5276,-.5749;3.5935,-1.1126,1.2835;4.5093,-.0915,-.7779;-4.8915,-.0146,-1.9099;-5.9293,-.2746,.0481;-1.2459,-.3795,-.378;-2.072,-.5399,1.8353;-.1075,-.3571,-1.0775;-1.0421,-.5139,.9838;-3.5485,-.3063,-.0348;-2.4766,-.28,-.888;-3.292,-.4403,1.3748;.8184,-.488,-.1517;.3242,-.5947,1.1544;-4.3735,-.4682,2.4043;-4.9136,-.1984,-.5989;4.3161,-.9493,2.5219;4.919,.9471,-1.6924;-6.1372,.1334,-2.6126;5.7907,-.7149,2.3091;3.9425,1.1388,-2.8257;-6.6667,1.5458,-2.5343;-2.5417,-.1835,-1.962;.8602,-.7139,2.0803;-3.9182,-.5442,3.3891;-4.9849,.4332,2.3739;-5.0424,-1.317,2.266;4.1432,-1.878,3.0629;3.8651,-.1368,3.0954;5.8879,.6176,-2.0635;5.0697,1.8757,-1.1385;-5.8985,-.1298,-3.6419;-6.8662,-.5895,-2.244;6.2887,-.719,3.2795;5.9939,.2502,1.8433;6.2395,-1.5,1.7006;3.7567,.2064,-3.3589;4.3659,1.8506,-3.5355;2.9891,1.5449,-2.4867;-6.9363,1.8327,-1.5184;-5.942,2.2639,-2.9188;-7.5653,1.6207,-3.148; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O N C H 2.4900 2.1200 1.6280 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 2593 GEPOL Volume 2506.3372 GEPOL Surface-area 1405.5331 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.7s -1825.71389902 2449.50263330 -4275.21653232 -7375.81897299 3100.60244067 -0.02953906 -3645.42252938 1819.70863036 2.00330013 97.999976520267 97.999976520267 195.999953040534 -138.287993221124 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 2.0000 2.0000 2.0000 2.0000 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 -2419.5098 -2103.5803 -525.0513 -524.7392 -524.5190 -524.5168 -523.1602 -395.6265 -393.2366 -392.7819 -283.6400 -282.5815 -282.0084 -281.9447 -281.7772 -281.2566 -281.2473 -281.1217 -280.6438 -279.7051 -279.3853 -279.3087 -279.2812 -279.2810 -218.0965 -184.7908 -162.4042 -162.2490 -162.2452 -134.5429 -134.5160 -134.4848 -33.8334 -33.7528 -33.1244 -32.2116 -31.7189 -31.2116 -29.6042 -27.4479 -25.6852 -24.8339 -24.4939 -23.9499 -23.8249 -23.2719 -23.0016 -21.9151 -21.1526 -21.0495 -20.3748 -20.2889 -20.0735 -18.9023 -18.3167 -17.8450 -17.6149 -17.2614 -17.0088 -16.7349 -16.6911 -16.2362 -16.1339 -15.9903 -15.8979 -15.7354 -15.2981 -14.9348 -14.8400 -14.7589 -14.5897 -14.5167 -14.0945 -13.9665 -13.7830 -13.5599 -13.3119 -13.2089 -13.0856 -13.0295 -12.7692 -12.7625 -12.6135 -12.4572 -11.9488 -11.8484 -11.8187 -11.6395 -11.5802 -11.4869 -11.1837 -11.1035 -10.6084 -10.2197 -9.6358 -9.5725 -9.2753 -8.6535 0.2426 0.8173 2.8721 3.1820 3.2753 3.4629 3.5459 3.7290 3.8778 3.9354 4.0609 4.1211 4.3125 4.5087 4.5559 4.6407 4.7824 4.9607 5.0893 5.3108 5.4181 5.4652 5.5297 5.5534 5.6808 5.7271 5.7914 5.8272 5.8992 5.9590 6.0088 6.0995 6.2280 6.2645 6.5201 6.7073 7.0048 7.1999 7.2252 7.2607 7.3477 7.5707 7.7372 7.8395 8.0423 8.0753 8.1959 8.3438 8.4439 8.4949 8.5316 8.6557 8.7536 8.8330 8.9697 9.0758 9.1383 9.2280 9.4067 9.4722 9.5936 9.6810 9.8641 9.9229 9.9620 10.0465 10.2334 10.5683 10.6407 10.7419 10.8844 11.0001 11.1933 11.3696 11.7821 11.9197 11.9794 12.1474 12.2523 12.2827 12.3238 12.6166 12.7893 12.9417 13.0519 13.1307 13.2512 13.2655 13.3520 13.5138 13.5556 13.5702 13.6320 13.7673 13.8538 13.8772 13.9158 14.0768 14.1297 14.1888 14.3061 14.3837 14.5569 14.6181 14.6388 14.6965 14.8765 14.9268 15.0122 15.1370 15.2060 15.2310 15.3712 15.5193 15.6358 15.7126 15.7384 15.8393 15.9108 16.0484 16.1895 16.2385 16.3413 16.5357 16.7598 16.8990 16.9895 17.1304 17.2324 17.3693 17.7066 17.7980 17.8263 17.9179 18.1699 18.3496 18.4034 18.6100 18.7993 18.8590 19.0096 19.0873 19.1616 19.2483 19.4757 19.6355 19.7436 19.8095 19.8632 20.1510 20.4434 20.5443 20.9078 20.9686 21.1648 21.3172 21.5194 21.6094 21.8464 22.0104 22.1234 22.3168 22.5191 22.5875 22.8284 23.0240 23.1493 23.2865 23.4133 23.5606 23.6317 23.8285 23.9207 24.0974 24.3214 24.4493 24.5080 24.5977 24.6280 24.8392 25.0001 25.1485 25.4677 25.6539 25.8278 26.0188 26.0897 26.1755 26.3372 26.6530 26.7483 27.0426 27.1716 27.2385 27.3713 27.4961 27.6013 27.7009 27.7710 28.0142 28.0615 28.1234 28.2458 28.4470 28.4720 28.6113 28.6776 28.8684 28.9872 29.4808 29.5862 29.6850 29.8217 29.9560 30.1030 30.4647 30.7262 30.8485 30.9481 31.0712 31.2374 31.3609 31.4558 31.5316 31.7459 31.9189 32.1350 32.2165 32.4285 32.4588 32.6641 32.7668 32.9872 33.1655 33.2507 33.4202 33.6057 33.6474 33.9633 34.0806 34.2568 34.5550 34.6156 34.6721 34.8022 34.9479 35.0385 35.2653 35.3228 35.7206 35.7972 35.9658 36.1214 36.4703 36.5972 36.8262 37.0627 37.1828 37.2986 37.6175 37.7131 37.9444 38.1558 38.2003 38.5311 38.7708 38.9626 39.0992 39.2418 39.4438 39.7413 40.0687 40.1969 40.3459 40.4253 40.5952 40.6293 40.8326 40.9099 40.9974 41.0666 41.1702 41.2029 41.3127 41.4683 41.5061 41.6818 41.8684 41.9600 42.1204 42.1834 42.3138 42.4840 42.5393 42.6588 42.8023 42.8588 42.9915 43.1610 43.2853 43.4086 43.4537 43.5859 43.6779 43.7717 43.9492 44.0621 44.2838 44.5112 44.5629 44.7365 44.8062 45.1000 45.2144 45.2829 45.3747 45.4122 45.5975 45.7218 45.7400 45.9802 46.0352 46.2027 46.3253 46.4078 46.7005 46.8232 47.0198 47.1599 47.3353 47.4720 47.6137 47.8286 47.9547 48.0425 48.3076 48.5407 49.1809 49.3078 49.6027 49.8371 50.0037 50.2143 50.4635 50.5732 50.8285 50.9289 51.2867 51.4034 51.6814 52.0061 52.0597 52.2315 52.8165 53.0433 53.2089 53.4491 53.6782 53.8638 54.0339 54.5085 54.6627 55.0627 55.2433 55.4893 55.9345 56.0921 56.1669 56.4812 56.6681 56.7217 57.1442 57.2783 57.3046 57.4234 57.6015 57.8506 58.0724 58.5047 58.6021 58.6928 59.0307 59.3424 59.5827 59.6886 59.9518 60.1241 60.4024 60.7274 61.0221 61.0362 61.2477 61.8573 62.0090 62.2727 62.4093 62.5545 63.1535 63.2462 63.5775 63.9083 64.0990 64.2438 64.2569 64.6905 65.0659 65.3724 65.6089 65.8129 65.9414 66.4751 66.6685 66.8468 67.0710 67.3465 67.4120 68.0490 68.2693 68.6083 68.7238 68.9340 69.1273 69.5742 69.8525 69.9886 70.2394 70.6621 70.8815 71.0721 71.3327 71.3514 71.6072 71.8007 72.2969 72.3172 72.5404 72.8714 72.9244 73.0595 73.1973 73.5321 73.5563 73.7208 73.8998 74.1860 74.2827 74.3630 74.4203 74.7588 74.8816 75.0936 75.4545 75.7632 75.9913 76.3962 76.6494 77.0230 77.1204 77.2876 77.4142 77.7442 78.0568 78.2010 78.2335 78.6749 78.7601 78.9467 79.0865 79.1647 79.2198 79.5017 79.5565 80.0426 80.2999 80.4084 80.5034 80.5839 80.6508 80.7434 80.9219 81.0090 81.0986 81.2312 81.5713 81.7598 81.8451 82.1284 82.2871 82.4081 82.6203 82.8057 82.9495 83.0150 83.3867 83.4727 83.5318 83.6491 83.8524 84.1570 84.2529 84.3101 84.4664 84.7195 84.8015 85.1345 85.2418 85.4211 85.4769 85.6417 85.7660 85.9442 86.1133 86.3592 86.4345 86.5384 86.6498 86.7426 86.8438 86.9974 87.0964 87.1214 87.1946 87.4402 87.7389 87.8569 88.0016 88.0681 88.3766 88.4171 88.5057 88.7149 89.0009 89.0750 89.2645 89.3883 89.5993 89.7809 89.8663 89.9242 90.2605 90.2907 90.3687 90.8137 90.8809 91.0442 91.1109 91.2225 91.4063 91.6265 91.8088 91.9137 92.1652 92.2981 92.4010 92.4684 92.8930 93.1223 93.4135 93.7286 93.8748 93.8903 93.9245 94.1131 94.4822 94.5441 94.6240 94.6875 94.7796 95.2059 95.4058 95.5416 95.6826 95.9931 96.1725 96.3693 96.7473 97.1835 97.3811 97.4415 97.5893 97.7842 98.0965 98.1121 98.1443 98.6313 98.6893 98.7907 99.0222 99.3878 99.4113 99.5747 99.7491 100.0257 100.1361 100.4614 100.5276 100.5614 100.6960 100.7938 101.1028 101.2981 101.5712 101.6546 102.0378 102.1477 102.4980 102.5347 102.6252 102.8179 102.8874 103.2511 103.4416 103.9213 104.0421 104.5216 104.6739 104.8927 105.0364 105.2059 105.4582 105.7061 105.7372 105.9823 106.2250 106.2513 106.3607 106.4687 106.5214 106.7705 106.9499 107.0029 107.2389 107.7241 107.7942 108.1610 108.3391 108.5050 108.6194 108.7326 108.7963 108.8476 109.0337 109.2286 109.4904 109.7628 110.1651 110.4121 110.4691 110.5637 110.9018 110.9941 111.0234 111.2526 111.4654 111.6896 111.8568 111.8835 112.1042 112.2327 112.2873 112.6670 112.8544 112.8987 113.2218 113.3336 113.4002 113.4803 113.7452 113.8130 114.0240 114.2249 114.2448 114.6407 114.7124 114.9108 114.9992 115.1241 115.1936 115.2457 115.5015 115.6905 116.2374 116.3534 116.7997 117.2793 117.3262 117.6280 117.7165 117.8271 118.3001 118.4263 118.5830 118.6860 118.7872 119.0712 119.5422 119.6263 119.6860 119.7946 120.0636 120.3482 121.0379 121.3264 121.4253 121.6063 121.7652 122.2924 122.3916 122.4835 122.6463 122.7566 123.1609 123.5636 123.6271 123.9062 124.5425 125.2841 125.9687 126.4320 126.6243 126.7353 126.9606 127.0333 127.1333 127.8921 128.0084 128.3556 128.3980 128.4860 128.6003 128.9811 129.2454 129.3105 129.5209 129.9571 130.1257 130.5312 131.0075 131.3914 131.7419 132.6258 133.0635 133.1365 133.2629 133.4097 133.6800 133.8284 133.9139 134.0566 134.1252 134.2340 134.2903 134.3171 134.7186 134.7968 134.9010 135.1137 135.3894 136.7570 136.8743 136.9686 137.4105 137.7933 137.9083 137.9411 138.1737 138.4804 138.7929 139.2086 139.3801 139.9706 140.1478 140.2407 140.6720 140.9075 141.0490 141.6120 141.9943 142.2566 142.4920 142.6568 142.7258 143.1546 143.3706 143.5967 143.7002 143.8096 143.8568 143.8984 144.0406 144.4292 144.6266 144.7076 144.8558 145.5799 145.9853 146.5792 146.6280 147.0533 147.2579 147.3956 147.5398 147.6891 147.8271 148.2009 148.3108 148.4313 148.4533 148.4989 148.5591 148.6147 148.7239 148.9085 148.9305 149.3157 149.7574 149.8435 150.0378 150.3571 150.4812 150.6350 150.6921 150.7746 151.0463 151.1374 151.3389 151.8762 152.1426 152.2163 152.3028 152.5987 153.0131 153.2314 153.4422 153.5521 153.7768 153.9161 154.4141 154.8052 155.0254 155.3740 155.7271 155.7710 156.0970 156.6012 156.6685 156.8009 156.8613 157.0894 157.4574 157.5933 157.8241 158.1286 158.1939 158.8577 158.9969 160.1963 160.8304 161.2672 161.4711 161.8354 162.3540 162.4143 163.0721 163.3789 164.3239 164.6746 166.0148 167.3848 167.7985 168.4869 168.7529 169.1424 171.7124 172.1838 172.5287 172.8669 173.0792 173.4746 176.0532 176.9151 177.7917 179.0502 179.4784 179.6437 181.7660 182.7592 182.9084 183.0573 183.7167 184.1056 185.5230 185.9206 186.6053 186.8418 187.3574 187.7503 187.8063 188.1720 189.1476 189.7279 190.3690 190.7853 191.6489 192.5890 193.1342 194.2380 195.9962 196.6249 197.3052 198.5406 199.2189 199.4264 200.4235 202.3506 202.8617 205.4555 207.2297 216.2969 228.0450 232.2667 247.4407 247.7654 259.0054 444.2051 522.2797 627.0701 631.9023 634.2342 636.1011 636.5263 637.7150 639.1897 640.0882 642.6648 646.0561 646.4771 646.6877 646.7144 651.2447 883.1959 890.7718 903.8833 1199.2832 1203.5103 1204.1006 1206.5253 1209.7217 -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 S P O O O O O N N N 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 -0.425958 0.745905 -0.313457 -0.345288 -0.340984 -0.287456 -0.456782 0.162190 -0.340998 -0.358779 0.206793 -0.133725 0.072106 0.191996 0.276292 -0.317692 -0.252885 0.490370 0.034030 0.035300 0.040871 -0.238189 -0.235576 -0.254151 0.160203 0.160286 0.095487 0.103983 0.104171 0.110841 0.095267 0.110026 0.093654 0.106418 0.090744 0.098277 0.080584 0.092843 0.091290 0.098045 0.080089 0.090122 0.088010 0.095727 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 S P O O O O O N N N 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 16.4260 14.2541 8.3135 8.3453 8.3410 8.2875 8.4568 6.8378 7.3410 7.3588 5.7932 6.1337 5.9279 5.8080 5.7237 6.3177 6.2529 5.5096 5.9660 5.9647 5.9591 6.2382 6.2356 6.2542 0.8398 0.8397 0.9045 0.8960 0.8958 0.8892 0.9047 0.8900 0.9063 0.8936 0.9093 0.9017 0.9194 0.9072 0.9087 0.9020 0.9199 0.9099 0.9120 0.9043 16.0000 15.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 -0.4260 0.7459 -0.3135 -0.3453 -0.3410 -0.2875 -0.4568 0.1622 -0.3410 -0.3588 0.2068 -0.1337 0.0721 0.1920 0.2763 -0.3177 -0.2529 0.4904 0.0340 0.0353 0.0409 -0.2382 -0.2356 -0.2542 0.1602 0.1603 0.0955 0.1040 0.1042 0.1108 0.0953 0.1100 0.0937 0.1064 0.0907 0.0983 0.0806 0.0928 0.0913 0.0980 0.0801 0.0901 0.0880 0.0957 1.9973 5.4929 2.1554 2.1112 2.1194 2.1284 2.0505 3.4126 3.1401 2.7896 4.1058 3.7500 4.0458 3.8705 4.1708 3.9600 3.9133 4.1156 3.8495 3.8483 3.8436 3.9156 3.9035 3.9196 1.0262 1.0077 1.0217 1.0043 1.0049 0.9911 1.0087 0.9919 1.0119 0.9957 1.0107 1.0085 1.0150 1.0060 1.0062 1.0089 1.0163 1.0126 1.0043 1.0070 1.9973 5.4929 2.1554 2.1112 2.1194 2.1284 2.0505 3.4126 3.1401 2.7896 4.1058 3.7500 4.0458 3.8705 4.1708 3.9600 3.9133 4.1156 3.8495 3.8483 3.8436 3.9156 3.9035 3.9196 1.0262 1.0077 1.0217 1.0043 1.0049 0.9911 1.0087 0.9919 1.0119 0.9957 1.0107 1.0085 1.0150 1.0060 1.0062 1.0089 1.0163 1.0126 1.0043 1.0070 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 1.8331 1.0491 1.2001 1.2233 1.0675 0.8540 0.8563 1.2216 0.8584 1.8996 0.9768 1.0993 1.2747 1.3725 1.6147 1.5901 1.4527 1.5535 1.1836 0.9891 0.9431 0.9426 1.3872 0.9424 0.9975 0.9837 0.9789 0.9675 0.9761 0.9905 0.9637 0.9779 0.9934 0.9554 0.9833 0.9932 0.9835 0.9796 0.9875 0.9859 0.9831 0.9813 0.9913 0.9870 0.9831 0 1 1 2 1 3 1 4 2 14 3 18 4 19 5 17 5 20 6 17 7 9 7 10 7 12 8 10 8 13 9 14 10 15 11 12 11 13 11 17 12 24 13 16 14 15 15 25 16 26 16 27 16 28 18 21 18 29 18 30 19 22 19 31 19 32 20 23 20 33 20 34 21 35 21 36 21 37 22 38 22 39 22 40 23 41 23 42 23 43 -0.019973888 -1825.733872905404 -3.09875 3.36442 0.26567 4.22010 -4.33760 -0.11750 -5.09108 4.06155 -1.02953 1.06973 2.71904