Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 O O O O N 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 1 1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 282.1861999999998 AuxInfo=1/0/N:22,18,21,19,20,16,17,10,11,12,13,7,6,8,14,9,15,5,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,19.1/rA:41nOOOO1NCCC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s5s6;s1;s2;s8;s8;s9s10;s9s11;s2;s3s4s5;s14;s14;s3;s16;s17;s19s20;s18;s6;s6;s7;s7;s10;s11;s12;s13;s5;s16;s17;s18;s18;s19;s20;s21;s22;s22;s22;/rC:-2.0955,-.4268,-.163;2.9237,-2.6708,-.3972;-3.553,3.3325,.9032;-3.825,2.2248,-1.0436;-4.164,1.2146,.9673;-3.1301,-.9981,.6129;-4.3596,-.1256,.4746;-.8806,-1.0138,-.1675;1.6917,-2.0742,-.3057;-.5598,-2.1679,.5389;.0995,-.3986,-.9487;.7289,-2.6868,.4734;1.3738,-.9269,-1.0259;4.0584,-1.93,-.2404;-3.8401,2.2504,.1711;4.1254,-.8095,.5801;5.1891,-2.3776,-.9136;-3.3252,4.5681,.2175;5.3318,-.1353,.71;6.3886,-1.6986,-.766;6.4667,-.5709,.0402;-4.6162,5.2619,-.1508;-3.368,-2.0109,.268;-2.8342,-1.0644,1.6665;-4.6835,-.0842,-.5646;-5.167,-.5967,1.0375;-1.2895,-2.6812,1.1499;-.1487,.4952,-1.5079;.9729,-3.5835,1.0292;2.1135,-.4429,-1.6518;-4.087,1.3404,1.9653;3.254,-.4603,1.1195;5.1258,-3.2542,-1.5463;-2.6949,4.4109,-.6588;-2.7583,5.1728,.9244;5.3803,.7381,1.3477;7.2656,-2.0519,-1.2932;7.4025,-.0386,.147;-5.2389,5.434,.7276;-4.3888,6.2336,-.5913;-5.1947,4.6962,-.8809; 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 1287 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 160 Dim 948 ENuc 1664.0293708099 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 7.414e-06 Time for diagonalization 0.287 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.208 sec Total time needed 0.503 sec 8 8 8 8 7 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 1 282.1861999999998 AuxInfo=1/0/N:22,18,21,19,20,16,17,10,11,12,13,7,6,8,14,9,15,5,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,19.1/rA:41nOOOO1NCCC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s5s6;s1;s2;s8;s8;s9s10;s9s11;s2;s3s4s5;s14;s14;s3;s16;s17;s19s20;s18;s6;s6;s7;s7;s10;s11;s12;s13;s5;s16;s17;s18;s18;s19;s20;s21;s22;s22;s22;/rC:-2.0955,-.4268,-.163;2.9237,-2.6708,-.3972;-3.5529,3.3325,.9032;-3.825,2.2248,-1.0436;-4.164,1.2146,.9673;-3.1301,-.9981,.6129;-4.3596,-.1256,.4746;-.8806,-1.0138,-.1675;1.6917,-2.0742,-.3057;-.5598,-2.1679,.5389;.0995,-.3986,-.9487;.7289,-2.6868,.4734;1.3738,-.9269,-1.0259;4.0584,-1.93,-.2404;-3.8401,2.2504,.1711;4.1254,-.8095,.5801;5.1891,-2.3776,-.9136;-3.3252,4.5681,.2175;5.3318,-.1353,.71;6.3886,-1.6986,-.766;6.4667,-.5709,.0402;-4.6162,5.2619,-.1508;-3.368,-2.0109,.268;-2.8342,-1.0644,1.6665;-4.6835,-.0842,-.5646;-5.167,-.5967,1.0375;-1.2895,-2.6812,1.1499;-.1487,.4952,-1.5079;.9729,-3.5835,1.0292;2.1135,-.4429,-1.6518;-4.087,1.3404,1.9653;3.254,-.4603,1.1195;5.1258,-3.2542,-1.5463;-2.6949,4.4109,-.6588;-2.7583,5.1728,.9244;5.3803,.7381,1.3477;7.2656,-2.0519,-1.2932;7.4025,-.0386,.147;-5.2389,5.434,.7276;-4.3888,6.2336,-.5913;-5.1947,4.6962,-.8809; 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" 282.1861999999998 AuxInfo=1/0/N:22,18,21,19,20,16,17,10,11,12,13,7,6,8,14,9,15,5,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,19.1/rA:41nOOOO1NCCC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s5s6;s1;s2;s8;s8;s9s10;s9s11;s2;s3s4s5;s14;s14;s3;s16;s17;s19s20;s18;s6;s6;s7;s7;s10;s11;s12;s13;s5;s16;s17;s18;s18;s19;s20;s21;s22;s22;s22;/rC:-2.0955,-.4268,-.163;2.9237,-2.6708,-.3972;-3.553,3.3325,.9032;-3.825,2.2248,-1.0436;-4.164,1.2146,.9673;-3.1301,-.9981,.6129;-4.3596,-.1256,.4746;-.8806,-1.0138,-.1675;1.6917,-2.0742,-.3057;-.5598,-2.1679,.5389;.0995,-.3986,-.9487;.7289,-2.6868,.4734;1.3738,-.9269,-1.0259;4.0584,-1.93,-.2404;-3.8401,2.2504,.1711;4.1254,-.8095,.5801;5.1891,-2.3776,-.9136;-3.3252,4.5681,.2175;5.3318,-.1353,.71;6.3886,-1.6986,-.766;6.4667,-.5709,.0402;-4.6162,5.2619,-.1508;-3.368,-2.0109,.268;-2.8342,-1.0644,1.6665;-4.6835,-.0842,-.5646;-5.167,-.5967,1.0375;-1.2895,-2.6812,1.1499;-.1487,.4952,-1.5079;.9729,-3.5835,1.0292;2.1135,-.4429,-1.6518;-4.087,1.3404,1.9653;3.254,-.4603,1.1195;5.1258,-3.2542,-1.5463;-2.6949,4.4109,-.6588;-2.7583,5.1728,.9244;5.3803,.7381,1.3477;7.2656,-2.0519,-1.2932;7.4025,-.0386,.147;-5.2389,5.434,.7276;-4.3888,6.2336,-.5913;-5.1947,4.6962,-.8809; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O N C H 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 2447 GEPOL Volume 2066.0944 GEPOL Surface-area 1222.7591 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1015.02794649 1664.02937081 -2679.05731730 -4686.81764859 2007.76033129 -0.03479500 -2025.67068734 1010.64274085 2.00433903 80.000010333821 80.000010333821 160.000020667641 -97.183950344399 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -524.4830 -524.4079 -524.2311 -522.5742 -393.0378 -283.6926 -281.5022 -281.4058 -281.2810 -281.0252 -280.9640 -280.5568 -279.8345 -279.7897 -279.7842 -279.7714 -279.7461 -279.7222 -279.6955 -279.6501 -279.5635 -279.1864 -33.5138 -32.8169 -32.4754 -30.8459 -28.5829 -26.8535 -26.4572 -24.5999 -24.0377 -23.7592 -23.5950 -23.5280 -22.6476 -21.3237 -20.4309 -20.0808 -19.6509 -19.5772 -18.8285 -18.7039 -17.8874 -17.8058 -17.4623 -16.5755 -16.4968 -16.3233 -16.0797 -15.7660 -15.5159 -15.1184 -14.9791 -14.8383 -14.6561 -14.4307 -14.3607 -14.2573 -14.0914 -13.7640 -13.5430 -13.4054 -13.2742 -13.1257 -12.8429 -12.6902 -12.5536 -12.4129 -12.0807 -11.8505 -11.7133 -11.5125 -11.1326 -10.8547 -10.5044 -9.6462 -9.5947 -9.3802 -8.9209 -8.0210 1.3624 1.7589 1.8817 2.3582 3.3066 3.4923 3.8593 3.9593 4.0016 4.2693 4.3991 4.4831 4.5932 4.8143 4.9232 5.0106 5.1122 5.2156 5.4776 5.5249 5.6008 5.6269 5.7723 5.9175 5.9567 6.1417 6.1848 6.2266 6.2864 6.5325 6.7799 6.9473 7.0721 7.3087 7.5909 7.7218 7.7686 7.8783 7.9143 8.0456 8.0769 8.1735 8.4441 8.4697 8.5380 8.7351 8.8099 8.8641 8.9340 9.0177 9.2422 9.3917 9.4640 9.7486 10.0193 10.0708 10.1745 10.2767 10.4635 10.6175 10.7284 10.9363 11.0712 11.2626 11.3080 11.3471 11.4983 11.7010 11.7740 11.9298 12.0430 12.0615 12.1760 12.3566 12.4144 12.6696 12.8577 12.9338 12.9605 13.0438 13.1333 13.2661 13.3342 13.4784 13.5879 13.6560 13.7948 13.8551 13.9235 13.9873 14.0641 14.0948 14.2303 14.2642 14.4377 14.4654 14.5548 14.6673 14.7673 14.9492 15.0993 15.1366 15.2395 15.4812 15.4942 15.5768 15.6633 15.9648 16.0171 16.1286 16.3136 16.3637 16.4502 16.6028 16.7984 16.8736 17.1018 17.2106 17.2672 17.4982 17.5787 17.8172 18.0168 18.0358 18.6131 18.7595 18.9915 19.1271 19.2844 19.4637 19.7081 19.7204 19.8129 20.0053 20.0948 20.2315 20.4076 20.5083 20.6787 20.7858 20.9555 20.9789 21.2341 21.4372 21.6039 21.7380 21.9205 22.0504 22.2961 22.4327 22.5787 22.7832 22.8929 23.2547 23.3285 23.4708 23.5842 23.7398 23.9526 24.1007 24.3514 24.4831 24.5431 24.7957 24.8317 25.0830 25.2169 25.5001 25.5355 25.6460 25.7362 26.1142 26.2057 26.6339 26.7236 26.7770 26.9589 27.1108 27.4353 27.4658 27.6474 27.6700 27.8784 28.0852 28.2785 28.6925 28.8614 28.8912 29.0670 29.1151 29.2419 29.4350 29.5217 29.6207 29.7445 29.9118 30.0544 30.3339 30.6460 30.7293 30.8811 31.0231 31.1974 31.3025 31.5939 31.8061 31.8827 31.9801 32.2541 32.4354 32.5124 32.6798 32.7282 32.7733 33.1624 33.2051 33.6327 33.6955 33.8969 34.1694 34.2246 34.3713 34.5540 34.7190 34.8699 35.0238 35.1799 35.3453 35.4023 35.5906 35.8171 35.9157 36.0292 36.2422 36.5348 36.6339 36.9340 37.0663 37.4147 37.6606 37.8576 37.9045 38.0369 38.1290 38.3283 38.6646 38.7983 38.8392 38.9839 39.3971 39.4813 39.5874 39.7640 39.9271 40.0466 40.1252 40.1413 40.3678 40.4983 40.7075 40.9549 41.0609 41.1877 41.4309 41.5354 41.5717 41.8516 42.0928 42.1993 42.2995 42.4384 42.6325 42.7322 42.9681 43.1239 43.3878 43.4110 43.5596 43.7502 43.9833 44.1394 44.2228 44.3096 44.3377 44.5079 44.6167 44.7684 44.9420 45.1701 45.2695 45.4334 45.5704 45.7599 45.8686 46.0818 46.2359 46.4774 46.5958 46.8835 47.1712 47.3428 47.5211 47.7366 48.0448 48.2080 48.4421 48.5370 48.8502 49.0691 49.2418 49.5024 49.7900 50.0242 50.4372 50.7341 50.8009 51.4998 51.7721 52.2807 52.5303 52.6161 52.8566 52.9634 53.2547 53.4770 54.3591 54.5094 54.7254 54.8556 55.0358 55.2184 55.3936 55.6464 55.7876 55.9947 56.2528 56.5389 56.8634 56.9765 57.1328 57.2534 57.7777 57.8229 58.0290 58.5115 58.8495 59.3506 59.3569 59.5925 59.7253 60.0526 60.3663 60.6219 60.7557 61.1025 61.4253 61.8063 62.0781 62.6102 63.1294 63.4555 63.6790 64.0314 64.1418 64.4082 64.4817 64.9556 64.9967 65.4384 65.6643 65.7306 66.3474 66.5454 66.8663 67.1122 67.3260 67.5095 67.6481 67.7211 68.0145 68.3807 68.6527 68.9210 69.1257 69.4943 70.2598 70.3328 70.3871 71.5958 71.9415 72.0294 72.4506 72.7339 72.8470 73.0926 73.2370 73.6310 73.7986 73.9138 74.3064 74.3905 74.6103 74.9859 75.4995 75.6420 75.9212 76.2990 76.4324 76.5843 76.7780 77.0121 77.2470 77.4051 77.4922 77.6142 77.6931 78.0674 78.1888 78.4031 78.5203 78.6116 78.7250 78.9739 79.0363 79.3170 79.5255 79.6761 79.9263 80.1187 80.2491 80.3637 80.5473 80.7125 80.8910 81.0244 81.0615 81.2398 81.3442 81.7463 81.8930 82.0789 82.2067 82.2692 82.5554 82.6867 82.7506 82.9248 83.0796 83.3212 83.5141 83.7541 83.8251 83.9964 84.3296 84.4798 84.6851 84.7754 85.0262 85.1621 85.1975 85.3215 85.4317 85.6451 85.7487 85.8179 85.8676 86.0267 86.2967 86.3538 86.4772 86.6523 86.7953 86.9123 87.0382 87.3437 87.5535 87.5843 87.7329 88.0099 88.1508 88.2339 88.4276 88.6184 88.7436 88.7609 88.8695 89.0944 89.1168 89.1669 89.2370 89.4478 89.5824 89.7154 89.9163 90.0003 90.0794 90.3388 90.3907 90.7176 90.9209 91.1641 91.2760 91.4321 91.8142 92.0353 92.0795 92.1706 92.3681 92.5727 92.6263 92.8200 92.9956 93.0924 93.1608 93.3213 93.4201 93.6286 93.7915 93.9931 94.0881 94.1614 94.3355 94.4762 94.8172 95.0379 95.0965 95.2789 95.6044 95.9269 96.0280 96.2198 96.3008 96.3744 96.6094 96.8004 96.9764 97.0738 97.3250 97.5603 97.7343 97.8377 97.9642 98.2739 98.4147 98.6229 98.6629 98.7809 98.9596 99.1838 99.2177 99.4374 99.8832 99.9214 100.0664 100.2413 100.4256 100.7717 100.9377 101.0927 101.2591 101.5136 101.8124 102.2188 102.5531 102.6372 102.6589 102.9197 103.0291 103.1969 103.5639 103.6210 104.0677 104.4737 104.7207 104.8380 105.1096 105.3034 105.3901 105.5376 105.6541 105.7190 105.8729 105.9964 106.1735 106.2069 106.4420 106.6322 106.7060 106.7710 106.8724 107.2350 107.3346 107.3687 107.5721 107.6592 107.7919 107.9921 108.2508 108.3308 108.6429 108.7123 108.7676 109.2396 109.4602 109.6697 109.8237 109.9621 110.0586 110.3946 110.6444 110.9291 111.0238 111.0853 111.4570 111.7824 111.9199 112.3412 112.5313 112.7051 112.8968 113.1636 113.3438 113.5527 113.7602 113.7654 114.0506 114.1439 114.5009 114.6241 114.7512 114.9081 115.2676 115.4787 115.5885 115.7771 115.9429 116.1529 116.3314 116.6426 116.7884 117.1078 117.5094 117.5977 117.7209 117.7934 117.9665 118.0490 118.1991 118.3694 118.6124 118.7728 118.8796 119.0032 119.0876 119.2753 119.6063 119.6927 119.9072 119.9442 120.2573 120.2898 120.5634 120.6649 121.0451 121.1670 121.2613 121.5554 122.0216 122.1626 122.3858 122.6310 122.7502 123.0573 123.6900 123.8515 124.4651 125.0570 125.4999 125.7462 126.1852 126.5152 126.5703 126.7771 127.0317 127.2155 127.5942 128.0199 128.0531 128.3665 128.9789 129.1307 129.1703 129.3834 129.4611 129.7979 129.9757 130.2731 130.4331 130.6711 130.7750 130.9878 131.3093 131.6096 131.7541 131.8622 132.0756 132.4043 132.5317 132.9084 133.0095 133.2113 133.9411 134.1656 134.2376 134.4520 134.7878 135.2024 135.3295 135.4861 135.8990 136.4399 137.0264 137.1801 137.6515 137.8052 138.2315 138.3825 138.4077 138.5206 138.6757 139.0038 139.2594 139.6242 139.9907 140.5406 140.7181 141.1811 141.4084 142.1895 142.9329 143.1129 143.6843 143.7119 144.0496 144.3274 144.4393 144.4735 145.2995 146.1015 146.2968 147.1030 147.3486 147.4030 147.6447 147.8444 147.9359 148.0123 148.2470 148.2891 148.4271 148.5174 148.8037 149.1813 149.2382 149.7045 150.1356 150.3043 150.3727 150.6120 150.7167 150.8705 151.1959 151.7925 152.4452 152.7349 152.9594 153.0868 153.4617 153.7631 154.2246 154.8731 155.1497 155.2979 155.6272 155.7201 156.1747 156.5628 156.5979 156.6609 156.8453 157.1461 157.4461 157.6933 158.2172 158.6072 158.7854 160.0970 160.2660 161.5287 162.4474 163.6172 163.7824 163.8922 164.3570 167.2587 167.8576 168.2102 168.7884 169.4374 169.8814 170.0653 171.6107 173.0588 173.1862 174.6022 175.2834 176.1886 177.1307 178.3750 178.7436 178.9876 180.9677 181.4326 181.5734 183.5033 185.6793 185.8776 186.3273 186.8172 188.1208 189.4013 190.0168 190.8382 192.7243 193.0331 193.2977 194.1224 195.8162 196.0247 199.1420 201.7687 203.9939 205.9057 206.6729 207.0001 208.1506 617.9366 619.9880 630.9900 631.6544 633.1798 634.1616 634.7256 635.2023 636.7316 637.2447 637.4646 639.5791 642.6371 645.7043 646.6023 656.2439 657.9531 901.3914 1197.7645 1208.1437 1213.4816 1215.7011 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 O O O O N 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 -0.319699 -0.334386 -0.334827 -0.537844 -0.230810 0.026727 -0.042212 0.299194 0.240070 -0.178041 -0.235589 -0.268380 -0.157656 0.290549 0.511021 -0.194382 -0.251915 0.048037 -0.153914 -0.122394 -0.190751 -0.252142 0.104861 0.098498 0.099636 0.106141 0.140761 0.141584 0.145191 0.157232 0.169649 0.154710 0.144077 0.086035 0.103317 0.158480 0.156967 0.156806 0.085098 0.093495 0.086805 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 O O O O N 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 8.3197 8.3344 8.3348 8.5378 7.2308 5.9733 6.0422 5.7008 5.7599 6.1780 6.2356 6.2684 6.1577 5.7095 5.4890 6.1944 6.2519 5.9520 6.1539 6.1224 6.1908 6.2521 0.8951 0.9015 0.9004 0.8939 0.8592 0.8584 0.8548 0.8428 0.8304 0.8453 0.8559 0.9140 0.8967 0.8415 0.8430 0.8432 0.9149 0.9065 0.9132 8.0000 8.0000 8.0000 8.0000 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 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 -0.3197 -0.3344 -0.3348 -0.5378 -0.2308 0.0267 -0.0422 0.2992 0.2401 -0.1780 -0.2356 -0.2684 -0.1577 0.2905 0.5110 -0.1944 -0.2519 0.0480 -0.1539 -0.1224 -0.1908 -0.2521 0.1049 0.0985 0.0996 0.1061 0.1408 0.1416 0.1452 0.1572 0.1696 0.1547 0.1441 0.0860 0.1033 0.1585 0.1570 0.1568 0.0851 0.0935 0.0868 2.0812 2.0624 2.0681 1.9623 3.1701 3.8331 3.9141 3.8036 3.7272 3.8542 3.9845 4.0716 3.9403 3.6942 4.3277 3.8911 3.9966 3.8635 3.9041 3.8911 3.9048 3.9120 0.9963 0.9921 1.0260 1.0044 1.0075 1.0111 1.0085 0.9939 1.0186 0.9984 1.0093 1.0133 0.9955 0.9906 0.9891 0.9909 1.0051 1.0084 1.0142 2.0812 2.0624 2.0681 1.9623 3.1701 3.8331 3.9141 3.8036 3.7272 3.8542 3.9845 4.0716 3.9403 3.6942 4.3277 3.8911 3.9966 3.8635 3.9041 3.8911 3.9048 3.9120 0.9963 0.9921 1.0260 1.0044 1.0075 1.0111 1.0085 0.9939 1.0186 0.9984 1.0093 1.0133 0.9955 0.9906 0.9891 0.9909 1.0051 1.0084 1.0142 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9118 1.0785 0.9029 0.9680 1.1651 0.8790 1.8068 0.8919 1.2816 0.9639 0.9674 0.9752 0.9732 1.0056 0.9922 1.3444 1.3488 1.4442 1.3430 1.4141 0.9725 0.1001 1.4781 0.9848 0.9770 0.9706 1.3408 1.3707 1.4172 0.9697 1.4443 0.9841 0.9615 0.9990 0.9801 1.4200 0.9756 1.3999 0.9792 0.9826 0.9867 0.9850 0.9881 0 5 0 7 1 8 1 13 2 14 2 17 3 14 4 6 4 14 4 30 5 6 5 22 5 23 6 24 6 25 7 9 7 10 8 11 8 12 9 11 9 26 10 11 10 12 10 27 11 28 12 29 13 15 13 16 15 18 15 31 16 19 16 32 17 21 17 33 17 34 18 20 18 35 19 20 19 36 20 37 21 38 21 39 21 40 -0.016027895 -1015.043974388946 -10.02938 9.39088 -0.63849 11.61801 -11.53975 0.07826 2.71578 -0.88140 1.83438 1.94391 4.94101