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 S P O O O O N N 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 1 2 3 3 3 3 4 4 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 6 311.1888609999998 AuxInfo=1/0/N:12,20,21,11,10,14,19,18,16,17,9,15,13,7,8,5,6,4,3,2,1/E:(16,17)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,16.1,17.1,20.4,21.1/rA:42nS1P4OOO1O1NNCCCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;;;s2;s5s6;s7;s9;s9;s10;s3;s4;s8s13;s13;s16;s15;s17s18;s14;s17;s9;s10;s10;s7;s11;s11;s11;s12;s12;s12;s14;s14;s16;s18;s19;s20;s20;s20;s21;s21;s21;/rC:-.1066,2.1559,2.2105;.6383,1.1152,.768;-.4206,.7142,-.4319;1.6915,1.8633,-.1688;-.3739,-2.6187,-2.5613;.0016,-.5245,-2.7375;1.3737,-.2581,1.2377;-.5718,-1.466,-2.2444;2.0736,-1.2389,.4037;3.5605,-1.2974,.7521;1.4277,-2.6084,.5626;4.3278,-.0029,.5434;-1.465,-.1408,-.3391;1.3769,3.0964,-.8428;-1.5664,-1.2187,-1.2246;-2.4629,.0357,.6085;-3.5492,-.8274,.6886;-2.6383,-2.0988,-1.1422;-3.6242,-1.9002,-.1994;2.6395,3.9086,-.9706;-4.634,-.5823,1.6884;1.9739,-.9173,-.636;4.0094,-2.0851,.1409;3.6636,-1.6258,1.792;1.3905,-.4256,2.2348;1.5542,-2.9792,1.5823;1.8863,-3.3316,-.1129;.3593,-2.5782,.3517;4.2641,.3394,-.4908;3.9629,.7988,1.1855;5.3844,-.1459,.7745;.6225,3.6506,-.2782;.9598,2.8595,-1.8233;-2.3926,.8734,1.2898;-2.7114,-2.9305,-1.8291;-4.4625,-2.5835,-.1574;2.4149,4.8398,-1.4918;3.4017,3.3809,-1.5446;3.0507,4.1622,.0068;-4.2827,.0222,2.5232;-5.0323,-1.5167,2.0828;-5.4655,-.0479,1.2238; 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 1264 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 176 Dim 967 ENuc 2206.0003103696 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 5.699e-06 Time for diagonalization 0.405 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.214 sec Total time needed 0.624 sec 16 15 8 8 8 8 7 7 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 1 311.1888609999998 AuxInfo=1/0/N:12,20,21,11,10,14,19,18,16,17,9,15,13,7,8,5,6,4,3,2,1/E:(16,17)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,16.1,17.1,20.4,21.1/rA:42nS1P4OOO1O1NNCCCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;;;s2;s5s6;s7;s9;s9;s10;s3;s4;s8s13;s13;s16;s15;s17s18;s14;s17;s9;s10;s10;s7;s11;s11;s11;s12;s12;s12;s14;s14;s16;s18;s19;s20;s20;s20;s21;s21;s21;/rC:-.1066,2.1559,2.2105;.6383,1.1152,.768;-.4206,.7142,-.4319;1.6915,1.8633,-.1688;-.3739,-2.6187,-2.5613;.0016,-.5245,-2.7375;1.3737,-.2581,1.2377;-.5718,-1.466,-2.2444;2.0736,-1.2389,.4037;3.5605,-1.2974,.7521;1.4277,-2.6084,.5626;4.3278,-.0029,.5434;-1.465,-.1408,-.3391;1.3769,3.0964,-.8428;-1.5664,-1.2187,-1.2246;-2.4629,.0357,.6085;-3.5492,-.8274,.6886;-2.6383,-2.0988,-1.1422;-3.6242,-1.9002,-.1994;2.6395,3.9086,-.9706;-4.634,-.5823,1.6884;1.9739,-.9173,-.636;4.0094,-2.0851,.1409;3.6636,-1.6257,1.792;1.3905,-.4256,2.2348;1.5542,-2.9792,1.5823;1.8863,-3.3316,-.1129;.3593,-2.5782,.3517;4.2641,.3394,-.4908;3.9629,.7988,1.1855;5.3844,-.1459,.7745;.6225,3.6506,-.2782;.9598,2.8595,-1.8233;-2.3926,.8734,1.2898;-2.7114,-2.9305,-1.8291;-4.4625,-2.5835,-.1574;2.4149,4.8398,-1.4918;3.4017,3.3809,-1.5446;3.0507,4.1622,.0068;-4.2827,.0222,2.5232;-5.0323,-1.5167,2.0828;-5.4655,-.0479,1.2238; 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" 311.1888609999998 AuxInfo=1/0/N:12,20,21,11,10,14,19,18,16,17,9,15,13,7,8,5,6,4,3,2,1/E:(16,17)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,16.1,17.1,20.4,21.1/rA:42nS1P4OOO1O1NNCCCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;;;s2;s5s6;s7;s9;s9;s10;s3;s4;s8s13;s13;s16;s15;s17s18;s14;s17;s9;s10;s10;s7;s11;s11;s11;s12;s12;s12;s14;s14;s16;s18;s19;s20;s20;s20;s21;s21;s21;/rC:-.1066,2.1559,2.2105;.6383,1.1152,.768;-.4206,.7142,-.4319;1.6915,1.8633,-.1688;-.3739,-2.6187,-2.5613;.0016,-.5245,-2.7375;1.3737,-.2581,1.2377;-.5718,-1.466,-2.2444;2.0736,-1.2389,.4037;3.5605,-1.2974,.7521;1.4277,-2.6084,.5626;4.3278,-.0029,.5434;-1.465,-.1408,-.3391;1.3769,3.0964,-.8428;-1.5664,-1.2187,-1.2246;-2.4629,.0357,.6085;-3.5492,-.8274,.6886;-2.6383,-2.0988,-1.1422;-3.6242,-1.9002,-.1994;2.6395,3.9086,-.9706;-4.634,-.5823,1.6884;1.9739,-.9173,-.636;4.0094,-2.0851,.1409;3.6636,-1.6258,1.792;1.3905,-.4256,2.2348;1.5542,-2.9792,1.5823;1.8863,-3.3316,-.1129;.3593,-2.5782,.3517;4.2641,.3394,-.4908;3.9629,.7988,1.1855;5.3844,-.1459,.7745;.6225,3.6506,-.2782;.9598,2.8595,-1.8233;-2.3926,.8734,1.2898;-2.7114,-2.9305,-1.8291;-4.4625,-2.5835,-.1574;2.4149,4.8398,-1.4918;3.4017,3.3809,-1.5446;3.0507,4.1622,.0068;-4.2827,.0222,2.5232;-5.0323,-1.5167,2.0828;-5.4655,-.0479,1.2238; 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 2486 GEPOL Volume 2317.5249 GEPOL Surface-area 1301.7807 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1658.12401032 2206.00031037 -3864.12432069 -6662.06420683 2797.93988614 -0.02544960 -3310.84090038 1652.71689006 2.00327166 88.000292583337 88.000292583337 176.000585166674 -123.698390747113 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2419.2332 -2103.1643 -524.7379 -524.5151 -524.4771 -524.2631 -399.4347 -392.8324 -282.3782 -281.4274 -281.1445 -280.7299 -280.5709 -280.4192 -279.9631 -279.9356 -279.4537 -279.3479 -279.2460 -279.1480 -279.0140 -217.8234 -184.4013 -162.1352 -161.9751 -161.9693 -134.1550 -134.1276 -134.0859 -37.4907 -33.1401 -32.4790 -31.8036 -28.3668 -27.5198 -25.6788 -24.8491 -24.0946 -23.8392 -23.3785 -23.0408 -22.5828 -21.2097 -20.6940 -20.3506 -20.1965 -19.5932 -19.0088 -18.8648 -18.2510 -18.0708 -17.5014 -17.4228 -17.1759 -16.3267 -15.8900 -15.8147 -15.5083 -15.1115 -14.9644 -14.8922 -14.5347 -14.2995 -14.1585 -13.9820 -13.9573 -13.4518 -13.2556 -13.1740 -12.9744 -12.6747 -12.6248 -12.5401 -12.4461 -12.1616 -11.8341 -11.8048 -11.7037 -11.6122 -11.4645 -11.3965 -11.1631 -11.0365 -10.0829 -9.6754 -9.3463 -9.2848 -8.9749 -0.4413 1.3495 1.9294 3.0639 3.3011 3.4729 3.5990 3.7271 3.8266 3.9916 4.1525 4.3171 4.5247 4.6025 4.7338 5.0086 5.1415 5.2651 5.3076 5.3886 5.5138 5.6293 5.6849 5.8270 5.8696 6.0902 6.1931 6.3640 6.4643 6.5301 6.7215 6.8037 6.9338 6.9657 7.2097 7.2385 7.3671 7.4149 7.5387 7.8362 7.8691 8.0828 8.2506 8.3448 8.4612 8.5735 8.7169 8.8387 8.8837 8.9584 9.2939 9.3715 9.5027 9.5788 9.7206 9.8739 9.9572 10.1717 10.2448 10.4861 10.6059 10.6879 10.8942 11.1320 11.2428 11.3140 11.4707 11.5546 11.6471 11.8397 11.9520 12.1983 12.2876 12.3993 12.4556 12.5860 12.8107 13.0067 13.1097 13.1850 13.3503 13.4907 13.6328 13.6910 13.8791 13.9212 13.9738 14.0256 14.1905 14.2426 14.4279 14.4358 14.5384 14.5820 14.6556 14.6975 14.8498 14.9715 15.0393 15.1528 15.2697 15.3484 15.4224 15.5148 15.6137 15.7573 15.7962 15.9339 16.0103 16.1553 16.2281 16.5171 16.5705 16.7021 16.7498 17.0222 17.0402 17.2850 17.4404 17.6709 17.8824 17.9668 18.0366 18.1465 18.5519 18.6317 18.6785 18.9471 18.9695 19.1163 19.2559 19.3736 19.6651 19.7231 19.9733 20.1336 20.2996 20.4165 20.7173 20.8540 20.9356 21.1508 21.1737 21.2636 21.5242 21.7428 21.8445 22.1851 22.2339 22.4104 22.5356 22.7479 22.8355 23.1087 23.3997 23.5367 23.8742 23.9885 24.0611 24.3990 24.5186 24.7682 24.9363 25.1593 25.2636 25.3461 25.6012 25.6651 25.7197 25.8147 25.9873 26.2751 26.3771 26.8095 26.9910 27.0359 27.2617 27.6233 27.7728 27.8714 28.0099 28.0535 28.2622 28.2861 28.4141 28.6431 28.8449 28.8906 29.0071 29.2382 29.3272 29.4704 29.6097 29.8348 29.9048 30.0786 30.3867 30.5063 30.6302 30.9245 31.1969 31.2902 31.4562 31.6771 32.0104 32.1025 32.2380 32.3645 32.4928 32.6796 32.9169 32.9399 32.9871 33.4238 33.5073 33.7278 33.9439 34.0679 34.2088 34.2551 34.4647 34.6562 34.6965 35.0687 35.1097 35.1774 35.4655 35.5957 35.7222 36.0271 36.0870 36.2228 36.5490 36.6459 36.8741 36.9751 37.3600 37.5201 37.7209 37.9403 38.0026 38.1836 38.4305 38.4836 38.7530 38.9126 39.0157 39.1551 39.4002 39.4778 39.7472 39.9580 40.1693 40.4117 40.5637 40.5909 40.6643 40.9406 41.0927 41.4702 41.5491 41.6501 41.7204 41.9775 42.0907 42.1166 42.2962 42.3255 42.3818 42.5321 42.6430 42.8544 42.9593 43.0284 43.0821 43.1952 43.3628 43.4211 43.4994 43.7516 43.9959 44.0665 44.2365 44.2728 44.4591 44.4958 44.7073 44.7916 45.0040 45.1271 45.2655 45.5356 45.5917 45.7728 45.8226 45.9266 46.1382 46.3124 46.4062 46.4763 46.5485 46.7497 46.9846 47.2061 47.4165 47.4598 47.6334 47.9162 48.1075 48.3040 48.5747 48.9355 49.0500 49.2714 49.6466 49.7734 50.0820 50.1346 50.4204 50.7229 50.7853 51.0042 51.0994 51.5560 51.7658 52.1210 52.2598 52.4385 53.1460 53.1960 53.7339 53.8223 54.3583 54.6049 54.7393 55.1315 55.1479 55.5977 55.7326 55.9821 56.2726 56.5279 56.7279 56.7610 56.9466 57.2886 57.6369 57.8866 57.9806 58.1502 58.6218 58.7492 58.8335 59.1677 59.1721 59.6750 59.8904 60.0503 60.3872 60.4678 61.0094 61.1648 61.5118 61.8092 62.2441 62.2727 62.4788 62.9534 63.0986 63.2892 63.5916 63.9791 64.3084 64.5700 64.6945 64.7693 65.0142 65.3030 65.5103 65.9708 66.1838 66.5156 67.0971 67.4065 67.5531 68.6210 68.6249 69.1216 69.2388 69.3275 69.5093 69.8123 69.9403 70.2161 70.6872 70.9987 71.3155 71.4891 71.7416 71.8840 72.2087 72.5328 72.6383 72.6843 72.9164 73.0524 73.1822 73.3937 73.8807 74.0967 74.2476 74.5706 74.6518 74.9854 75.1510 75.4848 75.5678 76.3413 76.7022 76.9162 77.0916 77.2479 77.3597 77.4618 77.6779 78.0922 78.1296 78.2708 78.5924 78.7932 78.8944 78.9751 79.0679 79.2357 79.5766 79.8132 80.1437 80.3317 80.5373 80.6920 80.8383 80.9171 81.1573 81.3627 81.5374 81.7129 81.8096 82.0072 82.0979 82.1912 82.3174 82.4935 82.6177 82.6938 83.0779 83.3679 83.5614 83.5954 83.8575 83.9287 84.0483 84.1851 84.4778 84.6615 84.7936 85.0148 85.1525 85.3235 85.5588 85.6179 85.6515 85.8743 86.0417 86.2597 86.3625 86.4369 86.8324 86.9347 87.0824 87.3475 87.5400 87.6272 87.9744 88.0271 88.1521 88.2332 88.3636 88.5140 88.8394 88.9286 89.1149 89.2057 89.5162 89.6960 89.8687 89.9448 90.1869 90.3122 90.3794 90.5954 90.7304 91.0878 91.1948 91.3762 91.7010 91.7402 91.8020 92.1822 92.4469 92.5295 92.6758 92.8334 93.2349 93.2403 93.3437 93.6734 93.7171 93.9718 94.2488 94.5080 94.8592 94.9223 95.1404 95.2445 95.3975 95.6425 96.0113 96.6117 96.8983 96.9432 97.1783 97.3041 97.3844 97.4598 97.6975 97.7639 97.9442 98.0774 98.2672 98.4978 98.5754 99.0411 99.0984 99.2120 99.3845 99.4427 99.6184 99.7143 99.9335 100.3468 100.6750 100.7385 101.0792 101.4121 101.6391 101.7476 101.9626 102.1935 102.3466 102.5179 102.8683 103.0573 103.2328 103.3066 103.4332 103.8351 104.1081 104.2929 104.4442 104.8807 105.0384 105.2867 105.5673 105.7156 105.8503 105.9717 106.3324 106.6751 106.7677 107.4248 107.5274 107.6653 107.7481 107.8099 107.9927 108.3770 108.4866 108.7315 108.9923 109.2411 109.4476 109.4905 109.7721 109.8788 110.1046 110.4113 110.5476 110.6149 110.8448 110.8786 111.0379 111.2302 111.4887 111.6564 111.7514 111.8348 112.0380 112.2095 112.4528 112.4824 112.8222 113.0767 113.1357 113.4802 113.6347 113.7700 113.8550 113.9369 114.2939 114.4805 114.5916 114.9155 114.9473 115.1528 115.2613 115.5152 115.6317 115.8321 116.0086 116.0890 116.3241 116.4229 116.5882 116.8032 117.0586 117.3007 117.3359 117.4607 117.5387 117.8313 117.9566 118.4385 118.6069 118.8112 118.9761 119.2203 119.6171 119.8196 120.0355 120.0870 120.2313 120.4144 121.0524 121.2105 121.2641 121.4327 121.6169 121.8066 121.8665 122.2006 122.3347 123.0875 123.2165 123.3128 123.6983 123.9555 124.6366 124.7547 125.2470 125.4122 125.6599 126.3632 126.5308 127.0849 127.2570 127.4288 127.5997 128.1161 128.1592 128.5708 128.7496 129.0288 129.1878 129.2680 129.7064 130.1613 130.3321 130.6649 130.8247 131.0138 131.4804 131.6983 131.8915 132.2467 132.4351 132.4991 132.7879 133.1441 133.3457 133.4684 133.5901 133.6514 133.7423 134.0137 134.1982 134.2616 134.6777 134.8071 135.4581 135.6920 135.7683 136.2659 136.5897 136.6460 136.9714 136.9862 137.8503 138.1943 138.3484 138.8267 138.9194 139.1047 139.8427 140.7584 141.0610 141.2801 141.3185 141.6892 141.9813 142.1507 142.3763 142.5697 142.9175 142.9788 143.1432 143.2980 143.5032 143.6824 143.8154 143.8521 144.4005 144.5562 144.7608 145.4486 145.6682 146.0591 146.2831 146.6583 146.7441 147.1075 147.2766 147.5987 148.0236 148.1473 148.2244 148.3130 148.4895 148.7291 148.9687 149.1170 149.2670 149.4322 149.6729 149.7355 149.8589 149.8968 150.2675 150.5055 150.5956 150.9612 151.3159 151.5500 152.1758 152.3561 152.7659 152.8418 152.9964 153.1267 153.3288 153.7139 154.1083 154.4468 154.7241 155.1072 155.3384 155.6470 156.3626 156.4613 156.5470 156.7309 156.7670 156.8978 156.9569 157.8414 157.9688 158.2818 158.4436 158.7179 159.2038 159.8497 160.2715 160.6182 161.1280 161.4109 162.3323 162.6779 162.9686 163.1117 163.7426 166.0876 166.2433 167.6075 167.9546 169.7194 170.1330 172.2923 173.4639 174.8277 175.4800 175.6037 177.2718 177.7412 178.0869 178.4159 179.3244 180.4089 181.6404 183.3050 184.3724 185.3612 186.5569 186.8792 187.0278 187.6701 188.0391 189.9458 190.0770 190.4806 190.7051 191.8630 192.0327 193.1322 194.5901 196.5071 198.2021 199.7816 200.9838 201.4640 203.6765 204.7438 205.7659 206.3281 216.9129 227.0006 230.2676 247.1050 247.4196 260.2991 450.2218 524.9173 618.5297 630.7569 632.9464 634.4283 635.1901 636.7083 636.9953 641.2523 645.9499 646.3934 647.2243 647.9669 656.0401 891.4868 897.6398 1201.1462 1202.9687 1205.0392 1209.5152 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 S P O O O O N N 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 -0.458399 0.604070 -0.334967 -0.327108 -0.386009 -0.377350 -0.215374 0.544180 0.102543 -0.107185 -0.297378 -0.269867 0.196862 0.039405 -0.007093 -0.097013 -0.017344 -0.119653 -0.147338 -0.244467 -0.197669 0.078026 0.068073 0.067793 0.161609 0.099355 0.098510 0.094870 0.077759 0.070237 0.097935 0.086609 0.097516 0.141140 0.154580 0.145009 0.092217 0.089214 0.086122 0.099496 0.101144 0.109942 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 S P O O O O N N 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 16.4584 14.3959 8.3350 8.3271 8.3860 8.3774 7.2154 6.4558 5.8975 6.1072 6.2974 6.2699 5.8031 5.9606 6.0071 6.0970 6.0173 6.1197 6.1473 6.2445 6.1977 0.9220 0.9319 0.9322 0.8384 0.9006 0.9015 0.9051 0.9222 0.9298 0.9021 0.9134 0.9025 0.8589 0.8454 0.8550 0.9078 0.9108 0.9139 0.9005 0.8989 0.8901 16.0000 15.0000 8.0000 8.0000 8.0000 8.0000 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 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 -0.4584 0.6041 -0.3350 -0.3271 -0.3860 -0.3774 -0.2154 0.5442 0.1025 -0.1072 -0.2974 -0.2699 0.1969 0.0394 -0.0071 -0.0970 -0.0173 -0.1197 -0.1473 -0.2445 -0.1977 0.0780 0.0681 0.0678 0.1616 0.0994 0.0985 0.0949 0.0778 0.0702 0.0979 0.0866 0.0975 0.1411 0.1546 0.1450 0.0922 0.0892 0.0861 0.0995 0.1011 0.1099 1.9877 5.5032 2.0966 2.1005 1.8503 1.8556 3.0892 4.0920 3.7947 3.8894 3.9553 3.9378 3.9596 3.8408 3.7706 3.9029 3.8427 4.0216 3.9418 3.9483 3.8930 1.0216 1.0106 1.0110 1.0277 1.0056 1.0061 1.0018 1.0045 1.0155 1.0062 1.0125 0.9972 1.0260 1.0121 0.9986 1.0084 1.0030 1.0067 1.0033 1.0005 0.9945 1.9877 5.5032 2.0966 2.1005 1.8503 1.8556 3.0892 4.0920 3.7947 3.8894 3.9553 3.9378 3.9596 3.8408 3.7706 3.9029 3.8427 4.0216 3.9418 3.9483 3.8930 1.0216 1.0106 1.0110 1.0277 1.0056 1.0061 1.0018 1.0045 1.0155 1.0062 1.0125 0.9972 1.0260 1.0121 0.9986 1.0084 1.0030 1.0067 1.0033 1.0005 0.9945 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 1.8789 0.9974 1.1871 1.2492 0.9716 0.8697 0.1946 1.5457 1.5450 0.8366 0.9510 0.9571 0.9500 0.9431 1.0043 0.9390 1.0048 0.9960 0.9840 0.9992 0.9949 0.9964 0.9940 0.9980 1.3331 1.4319 0.9742 0.9722 0.9835 1.3544 1.4181 0.9335 1.3530 0.9522 1.5080 0.9526 0.9906 0.9849 0.9919 0.9887 0.9967 0.9884 0.9664 0 1 1 2 1 3 1 6 2 12 3 13 4 5 4 7 5 7 6 8 6 24 7 14 8 9 8 10 8 21 9 11 9 22 9 23 10 25 10 26 10 27 11 28 11 29 11 30 12 14 12 15 13 19 13 31 13 32 14 17 15 16 15 33 16 18 16 20 17 18 17 34 18 35 19 36 19 37 19 38 20 39 20 40 20 41 -0.023757424 -1658.147767745887 12.97891 -13.88030 -0.90139 -1.96395 1.17030 -0.79365 5.59297 -4.82067 0.77230 1.42787 3.62937