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:-2.4218,-1.9518,-.8141;2.4923,.3147,.2241;-2.8136,2.069,1.4951;-4.1427,1.9728,-.3271;-3.6899,.1271,.91;-3.5931,-1.2368,-1.1723;-4.3812,-.8039,.0515;-1.2459,-1.3224,-.5849;1.2901,-.2756,-.0725;-.9283,-.0266,-.9796;-.278,-2.0834,.072;.3396,.4847,-.7306;.9778,-1.5672,.3333;3.6641,-.3499,.0093;-3.587,1.4339,.6111;3.8389,-1.2712,-1.0172;4.7223,-.0238,.8496;-2.6143,3.477,1.3264;5.0801,-1.87,-1.1864;5.9584,-.6224,.6608;6.1438,-1.5526,-.3534;-1.5522,3.7951,.2987;-3.3787,-.3915,-1.8287;-4.2047,-1.9336,-1.748;-5.3277,-.3754,-.2823;-4.6293,-1.6794,.6513;-1.6395,.6071,-1.4913;-.5196,-3.091,.3875;.5785,1.4923,-1.0473;1.7035,-2.1757,.8588;-3.1386,-.2383,1.6703;3.0248,-1.5238,-1.6847;4.574,.6977,1.6436;-2.3031,3.8267,2.3102;-3.5581,3.9699,1.0866;5.2135,-2.5884,-1.9851;6.7786,-.363,1.318;7.108,-2.0231,-.4942;-1.382,4.8727,.2867;-.6049,3.3141,.5446;-1.845,3.4975,-.7077; 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 1748.4268587355 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 6.892e-06 Time for diagonalization 0.411 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.225 sec Total time needed 0.646 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:-2.4218,-1.9518,-.8141;2.4923,.3147,.2241;-2.8136,2.069,1.4951;-4.1427,1.9728,-.3271;-3.6899,.1271,.91;-3.5931,-1.2368,-1.1723;-4.3812,-.8039,.0515;-1.2459,-1.3224,-.5849;1.2901,-.2756,-.0725;-.9283,-.0266,-.9796;-.278,-2.0834,.072;.3396,.4847,-.7306;.9778,-1.5672,.3334;3.6641,-.3499,.0093;-3.587,1.4339,.6111;3.8389,-1.2712,-1.0172;4.7223,-.0238,.8496;-2.6143,3.477,1.3264;5.0801,-1.87,-1.1864;5.9584,-.6224,.6608;6.1438,-1.5526,-.3534;-1.5522,3.7951,.2987;-3.3787,-.3915,-1.8287;-4.2047,-1.9336,-1.748;-5.3277,-.3754,-.2823;-4.6293,-1.6794,.6513;-1.6395,.6071,-1.4913;-.5196,-3.091,.3875;.5785,1.4923,-1.0473;1.7035,-2.1757,.8588;-3.1386,-.2383,1.6703;3.0248,-1.5238,-1.6847;4.574,.6977,1.6436;-2.3031,3.8267,2.3102;-3.5581,3.9699,1.0866;5.2135,-2.5884,-1.9851;6.7786,-.363,1.318;7.108,-2.0231,-.4942;-1.382,4.8727,.2867;-.6049,3.3141,.5446;-1.845,3.4975,-.7077; 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:-2.4218,-1.9518,-.8141;2.4923,.3147,.2241;-2.8136,2.069,1.4951;-4.1427,1.9728,-.3271;-3.6899,.1271,.91;-3.5931,-1.2368,-1.1723;-4.3812,-.8039,.0515;-1.2459,-1.3224,-.5849;1.2901,-.2756,-.0725;-.9283,-.0266,-.9796;-.278,-2.0834,.072;.3396,.4847,-.7306;.9778,-1.5672,.3333;3.6641,-.3499,.0093;-3.587,1.4339,.6111;3.8389,-1.2712,-1.0172;4.7223,-.0238,.8496;-2.6143,3.477,1.3264;5.0801,-1.87,-1.1864;5.9584,-.6224,.6608;6.1438,-1.5526,-.3534;-1.5522,3.7951,.2987;-3.3787,-.3915,-1.8287;-4.2047,-1.9336,-1.748;-5.3277,-.3754,-.2823;-4.6293,-1.6794,.6513;-1.6395,.6071,-1.4913;-.5196,-3.091,.3875;.5785,1.4923,-1.0473;1.7035,-2.1757,.8588;-3.1386,-.2383,1.6703;3.0248,-1.5238,-1.6847;4.574,.6977,1.6436;-2.3031,3.8267,2.3102;-3.5581,3.9699,1.0866;5.2135,-2.5884,-1.9851;6.7786,-.363,1.318;7.108,-2.0231,-.4942;-1.382,4.8727,.2867;-.6049,3.3141,.5446;-1.845,3.4975,-.7077; 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 2442 GEPOL Volume 2052.5120 GEPOL Surface-area 1199.8100 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1015.02479274 1748.42685874 -2763.45165147 -4855.09573161 2091.64408013 -0.02894446 -2025.66025065 1010.63545792 2.00434314 79.999903113423 79.999903113423 159.999806226847 -97.184873937571 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 -524.4939 -524.4498 -524.1686 -522.6384 -393.0420 -283.7036 -281.5084 -281.4248 -281.2855 -280.9899 -280.9769 -280.5315 -279.8281 -279.7909 -279.7901 -279.7775 -279.7394 -279.7037 -279.7025 -279.6565 -279.5706 -279.1913 -33.5557 -32.8203 -32.3508 -30.8966 -28.5669 -26.8590 -26.4612 -24.5520 -24.0621 -23.7550 -23.6001 -23.5166 -22.6661 -21.3950 -20.4598 -20.0526 -19.7470 -19.5898 -18.9150 -18.5594 -17.9147 -17.7759 -17.2897 -16.7427 -16.4069 -16.2716 -16.0633 -15.7646 -15.5263 -15.2939 -14.9991 -14.8223 -14.7970 -14.4092 -14.2550 -14.2224 -14.0338 -13.7994 -13.5567 -13.3854 -13.2078 -13.1251 -12.8423 -12.7217 -12.5883 -12.4252 -12.0039 -11.9064 -11.7610 -11.3392 -11.2095 -10.8909 -10.5449 -9.8031 -9.5570 -9.3825 -8.8966 -7.9251 1.3497 1.7442 1.8451 2.3324 3.1764 3.6451 3.7233 3.8979 4.0404 4.1918 4.4267 4.5524 4.5972 4.7951 4.9350 5.1090 5.1534 5.3067 5.3643 5.5303 5.5935 5.6503 5.7429 5.8654 5.9895 6.1033 6.1877 6.3958 6.5561 6.7925 6.9125 6.9546 7.4140 7.4990 7.6933 7.7311 7.8244 7.9672 8.0476 8.1415 8.2156 8.3259 8.4635 8.5601 8.7882 8.8714 8.9413 8.9494 9.1397 9.1754 9.3724 9.5591 9.6281 9.9208 10.0850 10.0911 10.2133 10.3023 10.4266 10.7210 10.7820 10.9486 11.0141 11.1240 11.3571 11.5097 11.5763 11.7453 11.8740 12.0013 12.1552 12.2817 12.3370 12.4605 12.6913 12.7300 12.8094 12.9976 13.0737 13.1356 13.1991 13.2878 13.4296 13.5064 13.5175 13.7388 13.7764 13.9826 14.0160 14.0397 14.1460 14.2543 14.4033 14.4723 14.5949 14.6242 14.7983 15.0042 15.0396 15.1759 15.2335 15.2861 15.3840 15.5589 15.6433 15.7474 15.7892 16.0052 16.1406 16.3701 16.4284 16.5379 16.7349 16.8248 16.9771 17.1464 17.1729 17.4712 17.6330 17.6888 18.0443 18.1582 18.2280 18.5807 18.7980 19.0492 19.0840 19.1952 19.5283 19.5872 19.8792 19.9677 20.1259 20.1539 20.5436 20.6654 20.7107 20.8726 20.9826 21.0740 21.1334 21.3768 21.4946 21.5920 21.6603 22.0615 22.1174 22.2103 22.4004 22.6423 22.7785 22.9144 23.0906 23.3936 23.4582 23.6525 23.7381 24.1152 24.1374 24.3089 24.5930 24.7263 24.8417 25.0064 25.3265 25.3971 25.6407 25.7134 25.8902 25.9828 26.1343 26.1834 26.5668 26.7322 26.9121 27.0386 27.3508 27.3964 27.4709 27.7610 27.8261 28.0733 28.3369 28.3973 28.4369 28.9025 29.0210 29.0778 29.2439 29.2812 29.5230 29.7048 29.8416 29.8675 30.0420 30.2117 30.5051 30.5549 30.8961 30.9177 31.1426 31.1972 31.2928 31.6230 31.8206 31.9622 32.1080 32.2888 32.4822 32.6803 32.8023 32.9667 33.0279 33.2904 33.3948 33.5670 33.8783 34.0167 34.1745 34.3902 34.5034 34.6107 34.9531 35.0294 35.1915 35.2493 35.3857 35.5908 35.6335 35.7937 36.1395 36.1838 36.3649 36.5252 36.5885 36.9023 37.0780 37.3734 37.6685 37.8150 37.8945 37.9410 38.1369 38.2129 38.3364 38.6256 38.7454 38.9730 39.0754 39.4511 39.5502 39.7776 39.8719 39.9861 40.1849 40.4105 40.4743 40.5996 40.7229 40.8834 41.0082 41.1410 41.5360 41.5805 41.7772 41.9481 42.2431 42.2915 42.4387 42.6798 42.7784 43.0510 43.1329 43.2488 43.4183 43.5057 43.7107 43.9828 44.1781 44.2725 44.3737 44.4364 44.6071 44.7128 44.9674 45.1170 45.2995 45.4006 45.5808 45.6192 45.8494 46.0305 46.0578 46.4900 46.5387 46.8360 46.9021 46.9921 47.3500 47.3700 47.6391 47.7403 48.0522 48.1625 48.6411 49.0653 49.2453 49.3143 49.6903 49.7152 50.0085 50.3995 50.5926 51.2827 51.6454 51.8245 51.9336 52.1197 52.3574 52.5463 52.7322 52.9519 53.3439 53.4747 53.9763 54.3395 54.6889 55.0652 55.1050 55.3054 55.5903 55.8239 55.8703 56.1990 56.3063 56.5793 56.6501 56.9453 57.2175 57.3339 57.5553 57.8193 58.2239 58.2650 58.4269 58.6775 59.0782 59.5098 59.6689 59.7962 60.2511 60.3597 60.5907 61.0933 61.2914 61.4793 61.5919 62.2254 62.7217 63.2125 63.4873 63.9050 64.0847 64.2657 64.6493 64.7741 64.8981 65.2140 65.5785 65.6753 66.2952 66.5081 66.7157 67.0452 67.1506 67.3042 67.5488 67.8467 68.1327 68.1859 68.4706 68.9160 69.1075 69.4889 70.2070 70.4799 70.8226 71.1679 71.8101 72.0904 72.4209 72.6338 73.1317 73.1620 73.4383 73.6896 73.8681 74.1137 74.2797 74.5162 74.6890 74.7150 75.0334 75.1561 75.3799 75.7336 75.8653 76.3307 76.5362 76.8361 76.8892 77.1878 77.3252 77.4073 77.8344 77.8595 78.1326 78.2513 78.3939 78.5028 78.7094 78.9139 79.1859 79.2431 79.4986 79.5777 79.8800 79.9568 80.0580 80.3327 80.4077 80.6165 80.8845 81.0674 81.2623 81.3488 81.5649 81.7664 81.9495 82.1060 82.2476 82.4689 82.5292 82.6747 82.9601 83.2972 83.3436 83.5624 83.6910 83.7410 83.8287 84.0231 84.2153 84.3481 84.4099 84.8907 85.0352 85.1159 85.2845 85.3436 85.4988 85.6844 85.7779 85.8836 85.9282 86.0742 86.1805 86.3070 86.5992 86.6839 86.8386 87.1209 87.2388 87.4044 87.4638 87.7528 87.8849 88.0993 88.2624 88.3451 88.3911 88.5427 88.7132 88.7788 88.9589 89.0032 89.0663 89.3259 89.4154 89.5437 89.7811 89.8497 89.9271 90.0728 90.2512 90.5740 90.6409 90.8524 91.1216 91.2252 91.5444 91.6721 91.8587 92.0087 92.1809 92.3745 92.4784 92.5243 92.7714 92.9364 93.0872 93.2020 93.3245 93.4518 93.5266 93.5761 93.6808 93.9163 94.0960 94.3742 94.4275 94.6511 94.7465 94.8646 95.1612 95.2887 95.4834 95.7529 95.8917 96.0322 96.1862 96.4444 96.5862 96.8434 97.0059 97.1348 97.4858 97.6182 97.7290 97.8039 97.9648 98.1343 98.3691 98.4912 98.7129 98.7645 99.0694 99.1465 99.2556 99.6317 99.7310 99.8776 100.2492 100.2550 100.4389 100.5410 100.7625 100.9312 101.2422 101.5047 101.6582 101.9763 102.3994 102.4143 102.5264 102.7434 103.1411 103.2664 103.3538 103.6482 103.9869 104.0811 104.4500 104.7141 105.1188 105.2286 105.3287 105.5520 105.5760 105.6896 105.8216 106.0415 106.2261 106.3575 106.4033 106.6589 106.7227 106.9838 107.0345 107.0849 107.3122 107.4946 107.5407 107.7142 107.7744 107.8376 108.0693 108.3780 108.4999 108.6568 108.9973 109.2799 109.3965 109.5350 109.7146 109.9777 110.0935 110.3781 110.7592 110.8225 111.0469 111.1394 111.4363 111.6128 111.8992 112.2144 112.4323 112.7241 112.9366 113.2839 113.3535 113.5984 113.7058 113.7193 113.9345 114.2180 114.3756 114.4387 114.6275 115.1126 115.3294 115.4712 115.5562 115.7873 115.8115 116.3719 116.4791 116.7351 116.9063 117.1723 117.4007 117.4688 117.7698 117.8186 117.9788 118.0683 118.3101 118.4221 118.6676 118.7555 118.8546 118.9808 119.0460 119.2788 119.5082 119.7586 119.9087 120.0126 120.2239 120.2926 120.4507 120.7952 121.0755 121.1663 121.2001 121.4464 121.6396 121.7868 122.3850 122.5955 122.9255 123.1702 123.2937 123.4518 124.0215 125.2513 125.3727 125.4163 125.8293 126.2302 126.4801 126.6050 126.7499 126.8496 127.3364 127.9168 127.9697 128.4846 128.6389 129.0140 129.1220 129.3512 129.4661 129.5456 129.7072 129.9275 130.1693 130.5262 130.7550 130.9721 131.0411 131.4192 131.7140 131.9692 132.0818 132.2919 132.6754 132.9017 132.9190 133.1845 133.2932 133.6553 134.1578 134.2510 134.6748 134.8404 135.3161 135.4497 135.6356 136.1570 136.3931 137.0024 137.1395 137.2733 137.6431 137.7094 138.0248 138.2421 138.5362 138.6314 138.7231 139.0468 139.4952 139.6265 140.4138 140.8016 141.1969 141.3335 142.1880 143.0093 143.3235 143.7682 144.0052 144.2639 144.3143 144.4730 144.7510 145.8582 145.9128 146.3078 147.0972 147.3352 147.6052 147.6697 147.8159 148.0693 148.1300 148.2653 148.4132 148.4797 148.7942 149.0560 149.1875 149.4816 149.7510 150.1650 150.3265 150.4338 150.6369 150.8628 151.1519 151.9583 152.1105 152.3477 152.7723 153.0306 153.1089 153.5632 153.9328 154.3282 154.7463 154.9138 155.3567 155.5497 155.9600 156.1985 156.6569 156.8807 156.9607 157.0987 157.3678 157.4321 158.0119 158.2651 158.6221 159.3390 159.9162 160.4853 161.0573 162.4876 163.6232 163.7824 164.1948 164.5612 166.5214 167.1920 167.8314 168.6464 169.6757 169.9056 170.0831 171.8152 173.0230 173.5505 174.5898 175.1581 176.1589 177.3431 177.9318 179.0044 179.1044 181.2292 181.3998 181.8863 183.3806 185.8078 185.9438 186.1293 186.5467 188.3977 188.8552 189.4859 190.7830 193.0716 193.3372 194.1534 195.0253 195.8043 195.9004 199.3797 201.5766 202.5349 206.2866 206.7781 207.2744 207.9299 618.0815 620.3379 630.8513 631.5294 633.2535 634.2183 634.9507 635.2197 636.7238 637.5740 637.6478 639.0588 641.7220 646.5346 647.2264 656.2033 657.9218 901.3344 1198.8775 1209.0197 1212.7860 1215.3461 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 -0.342598 -0.334727 -0.327580 -0.527492 -0.234810 0.025656 -0.035109 0.239870 0.268782 -0.135260 -0.207218 -0.283157 -0.177866 0.297980 0.494967 -0.201445 -0.256816 0.050451 -0.150949 -0.120070 -0.192665 -0.273370 0.099265 0.111436 0.097183 0.103917 0.140556 0.137015 0.149191 0.156026 0.182055 0.155049 0.143184 0.105606 0.089195 0.158303 0.157072 0.157382 0.103581 0.086618 0.090793 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 8.3426 8.3347 8.3276 8.5275 7.2348 5.9743 6.0351 5.7601 5.7312 6.1353 6.2072 6.2832 6.1779 5.7020 5.5050 6.2014 6.2568 5.9495 6.1509 6.1201 6.1927 6.2734 0.9007 0.8886 0.9028 0.8961 0.8594 0.8630 0.8508 0.8440 0.8179 0.8450 0.8568 0.8944 0.9108 0.8417 0.8429 0.8426 0.8964 0.9134 0.9092 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 -0.3426 -0.3347 -0.3276 -0.5275 -0.2348 0.0257 -0.0351 0.2399 0.2688 -0.1353 -0.2072 -0.2832 -0.1779 0.2980 0.4950 -0.2014 -0.2568 0.0505 -0.1509 -0.1201 -0.1927 -0.2734 0.0993 0.1114 0.0972 0.1039 0.1406 0.1370 0.1492 0.1560 0.1821 0.1550 0.1432 0.1056 0.0892 0.1583 0.1571 0.1574 0.1036 0.0866 0.0908 2.0527 2.0626 2.0680 1.9782 3.1715 3.8296 3.8964 3.8146 3.7128 3.7638 3.9977 4.0338 3.9690 3.6899 4.3360 3.8972 4.0002 3.8509 3.8998 3.8890 3.9062 3.9096 1.0033 1.0047 1.0200 1.0062 1.0103 1.0121 1.0060 0.9937 1.0116 0.9987 1.0102 0.9959 1.0112 0.9907 0.9892 0.9907 1.0110 1.0021 1.0106 2.0527 2.0626 2.0680 1.9782 3.1715 3.8296 3.8964 3.8146 3.7128 3.7638 3.9977 4.0338 3.9690 3.6899 4.3360 3.8972 4.0002 3.8509 3.8998 3.8890 3.9062 3.9096 1.0033 1.0047 1.0200 1.0062 1.0103 1.0121 1.0060 0.9937 1.0116 0.9987 1.0102 0.9959 1.0112 0.9907 0.9892 0.9907 1.0110 1.0021 1.0106 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.8888 1.0511 0.9084 0.9695 1.1677 0.8791 1.8201 0.9081 1.2740 0.9616 0.9442 0.9957 0.9866 0.9989 0.9900 1.3117 1.3780 1.4292 1.3573 1.3851 0.9699 1.4771 0.9855 0.9749 0.9716 1.3422 1.3701 1.4164 0.9700 1.4439 0.9849 0.9502 0.9812 1.0019 1.4191 0.9756 1.4004 0.9788 0.9825 0.9853 0.9882 0.9895 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 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 -0.019459080 -1015.044251817135 -3.49743 3.52390 0.02647 5.54456 -6.17185 -0.62729 -0.39806 0.96649 0.56843 0.84694 2.15275