Orca 5.0.2 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s2p1d 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 266.23139999999984 AuxInfo=1/0/N:8,22,20,21,15,14,11,13,18,19,16,12,10,7,9,6,2,17,5,3,4,1/E:(3,4)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3/rA:43nNCC3C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1;s3;s1;s4;s5;s7s10;s5;s6;s9;s12s14;s13;s16;s17;s17;s18;s19;s20s21;s2;s2;s6;s6;s7;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;/rC:-1.4921,-.633,.4941;-2.6492,-.2962,-.3285;-2.3603,.7573,-1.3629;-2.1017,2.1102,-.9926;-1.7822,3.0567,-2.004;-.4395,-1.2534,-.2981;-2.3318,.4144,-2.6909;-1.9046,-1.5077,1.5745;-2.1621,2.561,.3488;-1.7546,2.6499,-3.3584;-2.0353,1.3569,-3.6952;-1.502,4.3954,-1.6418;.8351,-1.3794,.4687;-1.9016,3.8664,.6673;-1.5547,4.7936,-.3352;1.5166,-2.518,.6028;2.7848,-2.7032,1.3153;3.4888,-1.6526,1.914;3.3169,-3.9909,1.415;4.6726,-1.8877,2.5923;4.5038,-4.2274,2.0941;5.1871,-3.1762,2.6875;-3.4416,.0505,.3402;-3.0509,-1.1867,-.8376;-.2476,-.6169,-1.1668;-.7453,-2.2364,-.6937;-2.5352,-.611,-2.9759;-1.0647,-1.726,2.2339;-2.3116,-2.4682,1.2237;-2.6731,-1.0208,2.176;-2.424,1.869,1.1366;-1.5116,3.3802,-4.1206;-2.0217,1.0453,-4.7313;-1.2475,5.1028,-2.4219;1.2072,-.459,.9096;-1.9569,4.1899,1.6986;-1.3384,5.8194,-.0677;1.1055,-3.4194,.1554;3.1139,-.639,1.8525;2.789,-4.8186,.9563;5.1993,-1.0598,3.0491;4.8942,-5.2347,2.1589;6.113,-3.3555,3.218; 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 1309 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 154 Dim 976 ENuc 1584.1683504925 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 4.404e-06 Time for diagonalization 0.397 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.218 sec Total time needed 0.620 sec 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 266.23139999999984 AuxInfo=1/0/N:8,22,20,21,15,14,11,13,18,19,16,12,10,7,9,6,2,17,5,3,4,1/E:(3,4)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3/rA:43nNCC3C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1;s3;s1;s4;s5;s7s10;s5;s6;s9;s12s14;s13;s16;s17;s17;s18;s19;s20s21;s2;s2;s6;s6;s7;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;/rC:-1.4921,-.633,.4941;-2.6492,-.2962,-.3285;-2.3603,.7573,-1.3629;-2.1017,2.1102,-.9926;-1.7822,3.0567,-2.004;-.4396,-1.2534,-.2981;-2.3318,.4144,-2.6909;-1.9046,-1.5077,1.5745;-2.1621,2.561,.3488;-1.7546,2.6499,-3.3584;-2.0353,1.3569,-3.6952;-1.502,4.3954,-1.6418;.8351,-1.3794,.4687;-1.9016,3.8664,.6673;-1.5547,4.7936,-.3352;1.5166,-2.518,.6028;2.7848,-2.7032,1.3153;3.4888,-1.6526,1.914;3.3169,-3.9909,1.415;4.6726,-1.8877,2.5923;4.5038,-4.2274,2.0941;5.1871,-3.1762,2.6875;-3.4416,.0505,.3402;-3.0509,-1.1867,-.8376;-.2476,-.6169,-1.1668;-.7453,-2.2364,-.6937;-2.5352,-.611,-2.9759;-1.0647,-1.726,2.2339;-2.3116,-2.4682,1.2237;-2.6731,-1.0208,2.176;-2.424,1.869,1.1366;-1.5116,3.3802,-4.1206;-2.0217,1.0453,-4.7313;-1.2475,5.1028,-2.4219;1.2072,-.459,.9096;-1.9569,4.1899,1.6986;-1.3384,5.8194,-.0677;1.1055,-3.4194,.1554;3.1139,-.639,1.8525;2.789,-4.8186,.9563;5.1993,-1.0598,3.0491;4.8942,-5.2347,2.1589;6.113,-3.3555,3.218; 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 "WATER" 266.23139999999984 AuxInfo=1/0/N:8,22,20,21,15,14,11,13,18,19,16,12,10,7,9,6,2,17,5,3,4,1/E:(3,4)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3/rA:43nNCC3C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1;s3;s1;s4;s5;s7s10;s5;s6;s9;s12s14;s13;s16;s17;s17;s18;s19;s20s21;s2;s2;s6;s6;s7;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;/rC:-1.4921,-.633,.4941;-2.6492,-.2962,-.3285;-2.3603,.7573,-1.3629;-2.1017,2.1102,-.9926;-1.7822,3.0567,-2.004;-.4395,-1.2534,-.2981;-2.3318,.4144,-2.6909;-1.9046,-1.5077,1.5745;-2.1621,2.561,.3488;-1.7546,2.6499,-3.3584;-2.0353,1.3569,-3.6952;-1.502,4.3954,-1.6418;.8351,-1.3794,.4687;-1.9016,3.8664,.6673;-1.5547,4.7936,-.3352;1.5166,-2.518,.6028;2.7848,-2.7032,1.3153;3.4888,-1.6526,1.914;3.3169,-3.9909,1.415;4.6726,-1.8877,2.5923;4.5038,-4.2274,2.0941;5.1871,-3.1762,2.6875;-3.4416,.0505,.3402;-3.0509,-1.1867,-.8376;-.2476,-.6169,-1.1668;-.7453,-2.2364,-.6937;-2.5352,-.611,-2.9759;-1.0647,-1.726,2.2339;-2.3116,-2.4682,1.2237;-2.6731,-1.0208,2.176;-2.424,1.869,1.1366;-1.5116,3.3802,-4.1206;-2.0217,1.0453,-4.7313;-1.2475,5.1028,-2.4219;1.2072,-.459,.9096;-1.9569,4.1899,1.6986;-1.3384,5.8194,-.0677;1.1055,-3.4194,.1554;3.1139,-.639,1.8525;2.789,-4.8186,.9563;5.1993,-1.0598,3.0491;4.8942,-5.2347,2.1589;6.113,-3.3555,3.218; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM N C H 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2472 GEPOL Volume 2126.2080 GEPOL Surface-area 1208.4242 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -867.67299072 1584.16835049 -2451.84134122 -4318.72014609 1866.87880488 -0.02174045 -1731.30046447 863.62747374 2.00468433 76.999934029972 76.999934029972 153.999868059945 -88.218687569485 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -392.2637 -280.1273 -280.0678 -280.0109 -280.0097 -279.9879 -279.9200 -279.7246 -279.6963 -279.6806 -279.6780 -279.6759 -279.6668 -279.6664 -279.6579 -279.6561 -279.6462 -279.6403 -279.6324 -279.6246 -279.6139 -279.5882 -28.4900 -27.1686 -26.7258 -25.6968 -24.9594 -24.5065 -23.5290 -23.4430 -23.3466 -23.0464 -21.8779 -21.6963 -20.0382 -19.8322 -19.7023 -19.4574 -18.9893 -18.3922 -17.8570 -16.9495 -16.7882 -16.5908 -16.2668 -15.7538 -15.5963 -15.4409 -15.0452 -14.9364 -14.6577 -14.3416 -14.2329 -14.0027 -13.9786 -13.6482 -13.5155 -13.4657 -13.2584 -13.1178 -12.8617 -12.5794 -12.4562 -12.2970 -12.2046 -11.7504 -11.6422 -11.5664 -11.4965 -11.2189 -10.7199 -10.2600 -9.3580 -9.0327 -8.5559 -8.3696 -8.0489 0.6090 0.9055 1.4241 1.7398 2.6053 3.4546 3.5454 3.9255 4.0433 4.0912 4.1519 4.4211 4.5462 4.7407 4.8166 4.9250 5.0891 5.1221 5.2295 5.3985 5.4399 5.5352 5.6493 5.8216 5.9123 6.0976 6.2109 6.2907 6.4958 6.6145 6.6870 6.7883 6.9468 7.0544 7.2704 7.4547 7.6350 7.7414 7.8570 7.8744 7.9645 7.9851 8.1582 8.3791 8.5250 8.5690 8.5956 8.7382 8.8439 8.9105 9.0588 9.1187 9.2420 9.3338 9.4633 9.7504 9.8054 9.8818 10.0633 10.1833 10.2796 10.3677 10.4837 10.6173 10.6981 10.7570 10.8158 11.0780 11.2801 11.3679 11.4876 11.6545 11.6769 11.7712 11.8439 11.9083 12.0406 12.1582 12.2690 12.3980 12.5268 12.6013 12.7800 12.8868 12.9031 13.0959 13.1709 13.1955 13.4399 13.4900 13.6043 13.7592 13.8036 13.8803 13.9344 14.0122 14.0715 14.1940 14.2945 14.4083 14.5647 14.6675 14.7607 14.8231 15.0644 15.2194 15.2378 15.4076 15.5056 15.6902 15.8253 15.8885 15.9846 16.0223 16.1380 16.1881 16.2708 16.4225 16.5380 16.6930 16.8594 16.9704 17.0111 17.3162 17.3628 17.4562 17.6737 17.8967 18.1457 18.3281 18.4842 18.6494 18.7612 18.7956 19.0716 19.2326 19.6019 19.7763 19.8241 19.8799 19.9952 20.2426 20.4745 20.6317 20.7579 20.7669 20.9049 20.9636 21.1823 21.2065 21.4350 21.5260 21.6687 21.8362 21.8820 21.9904 22.0022 22.3220 22.4274 22.5441 22.6097 22.9021 23.0734 23.0830 23.2401 23.3712 23.4037 23.6903 23.7493 23.9567 24.1117 24.3347 24.5754 24.6198 24.8008 24.9403 25.0548 25.3102 25.3875 25.4640 25.5347 25.7661 26.0060 26.1563 26.2415 26.4987 26.7926 26.8667 27.0946 27.1957 27.3926 27.6708 27.7674 27.9409 28.0159 28.2173 28.3884 28.6723 28.6964 28.8648 28.9545 29.1596 29.2055 29.3445 29.3934 29.4950 29.7013 29.8137 29.9406 30.0943 30.4987 30.5878 30.7904 31.0265 31.0981 31.3284 31.3630 31.6233 32.0525 32.1683 32.2755 32.4574 32.5251 32.6782 32.7080 32.8263 32.9774 33.2958 33.5755 33.6769 33.7752 33.8989 34.2983 34.4850 34.4991 34.5545 34.8266 34.9068 35.0694 35.2079 35.4127 35.4660 35.5845 35.7341 35.9087 36.0283 36.0903 36.3512 36.4270 36.6459 36.7997 36.8542 36.9279 37.1672 37.3255 37.3308 37.8029 37.9548 38.0249 38.2176 38.2647 38.4014 38.6114 38.6553 38.7971 38.8834 39.1044 39.2003 39.2680 39.5304 39.5979 39.6941 39.8470 39.9650 40.0807 40.3509 40.5917 40.7149 40.8577 40.8903 41.0970 41.1978 41.4428 41.5105 41.8736 41.9311 42.0940 42.1304 42.3300 42.4489 42.5149 42.7036 42.8745 43.0246 43.0769 43.2590 43.3981 43.5402 43.7072 43.8367 43.9383 44.2542 44.4205 44.5507 44.7767 44.8661 45.0273 45.2437 45.2682 45.4040 45.8118 45.9542 46.2555 46.3652 46.4054 46.7266 46.9926 47.2691 47.3747 47.5854 47.7511 47.7747 47.9062 48.0979 48.1545 48.4407 48.4997 48.7891 49.1409 49.2604 49.4241 49.8153 49.8863 49.9368 50.1385 50.1708 50.5083 50.8698 50.9717 51.0341 51.2323 51.5254 51.6375 51.7850 52.0266 52.5356 52.7591 53.1893 53.3578 53.4750 53.7579 54.1131 54.3219 54.6126 54.9456 55.1669 55.4211 55.6898 56.0068 56.2923 56.7705 57.0065 57.1872 57.5351 57.7416 57.8468 58.0574 58.1392 58.3988 58.7048 58.9268 59.0157 59.2797 59.4475 59.5925 59.9386 60.0928 60.3045 60.4498 60.8105 61.5753 61.8467 62.5503 62.6506 63.2903 63.6345 63.8700 64.0203 64.4949 64.7119 64.8890 65.1764 65.4038 65.5680 66.0168 66.3527 66.5886 66.7140 67.0090 67.0402 67.3435 67.5553 67.7025 68.1122 68.3886 68.9486 69.0155 69.4727 69.5189 69.9913 70.0546 70.4169 70.7526 71.3013 71.9499 72.2632 72.5091 72.6053 73.4348 73.9167 74.0833 74.2833 74.4067 74.8519 74.9803 75.1655 75.2334 75.6526 75.7295 75.8211 75.9134 76.0319 76.2168 76.5422 76.8691 77.0125 77.0627 77.3065 77.4287 77.5278 77.5783 77.6425 77.7517 78.0741 78.0846 78.3077 78.4336 78.5352 78.9398 79.1751 79.4160 79.5696 79.6875 79.7789 79.9090 79.9707 80.4261 80.5250 80.5932 80.7416 81.0085 81.2105 81.4095 81.5075 81.6529 81.7898 81.8693 81.9484 82.2095 82.3750 82.4788 82.6582 82.7577 82.8347 82.9771 83.0792 83.3303 83.4123 83.4792 83.5982 83.7256 83.9955 84.1775 84.2134 84.3550 84.6385 84.7272 84.8701 84.9198 84.9805 85.1041 85.3730 85.4513 85.5837 85.6964 85.7661 85.8429 85.9848 86.0525 86.1345 86.3005 86.3881 86.4192 86.4581 86.7637 87.0497 87.1912 87.2592 87.4427 87.8143 87.9376 88.1705 88.3564 88.4451 88.4711 88.7924 88.8601 88.9355 89.2166 89.3354 89.4481 89.5724 89.7190 89.7870 89.9266 89.9446 90.1966 90.3837 90.6402 90.6568 90.8726 90.9760 91.0646 91.4742 91.5513 91.6928 91.8032 91.9022 92.1363 92.1897 92.5432 92.6211 92.8768 92.9394 93.0671 93.2221 93.3943 93.5057 93.7443 93.8272 93.9303 93.9709 94.1420 94.2585 94.4482 94.6228 94.7926 94.9592 95.0028 95.0712 95.2814 95.4182 95.5415 95.7372 95.9743 96.0493 96.2133 96.3255 96.5012 96.5392 96.7948 96.9074 97.0262 97.0953 97.4220 97.4739 97.6930 97.7716 97.9439 98.3244 98.4133 98.4812 98.7666 98.7987 98.8652 98.9366 99.1508 99.1619 99.4622 99.5216 99.9680 100.0601 100.2522 100.5721 100.6426 100.8198 100.9257 101.1024 101.2455 101.8083 101.8206 101.8656 102.0959 102.2108 102.4736 102.5063 102.8001 102.9184 103.1771 103.2921 103.3850 103.8337 104.0856 104.3066 104.4423 104.5185 104.7028 105.0723 105.1706 105.2483 105.3750 105.5738 105.7056 105.8148 106.0133 106.1207 106.1598 106.3561 106.4723 106.6411 106.8107 106.8640 106.9748 107.1847 107.2984 107.3869 107.6220 107.7041 108.0061 108.1033 108.2149 108.4224 108.8336 108.9628 109.1051 109.1646 109.3986 109.6180 109.8440 109.9857 110.2145 110.3621 110.5011 110.9833 111.0517 111.2260 111.2878 111.4616 111.6135 111.7610 111.9254 111.9838 112.2481 112.2804 112.6864 112.8240 113.1172 113.3707 113.4862 113.9090 114.0285 114.1195 114.3011 114.5702 114.8105 114.9315 115.1366 115.3679 115.4295 115.5700 115.6947 115.8310 115.9331 116.0646 116.3982 116.5275 116.6754 116.7398 116.7862 116.9242 117.1851 117.2734 117.4624 117.5074 117.9123 117.9720 118.1381 118.3011 118.3720 118.7382 118.8562 118.9074 118.9914 119.1181 119.2229 119.4053 119.6138 119.8068 119.8512 119.9953 120.1107 120.2284 120.3990 120.6246 120.9114 121.0645 121.1646 121.3146 121.4769 121.6922 121.7921 122.0304 122.1972 122.4398 122.5255 122.9098 123.1312 123.3929 123.4756 123.7816 124.1564 124.3431 124.5106 124.9737 125.1314 125.5803 126.1219 126.4030 126.5708 126.7356 127.0442 127.3464 127.4857 128.1397 128.4651 128.5902 128.9697 129.1697 129.3711 129.4684 129.6716 129.9075 130.1373 130.4493 130.6019 130.8783 131.1632 131.3650 131.4482 131.8509 132.0705 132.1829 132.3499 132.4896 132.8444 133.0758 133.3078 133.4273 133.7811 133.9550 134.1507 134.2413 134.5888 134.8701 135.0594 135.2897 135.8051 136.1730 136.3221 136.6952 137.0457 137.6848 137.7202 137.8515 137.9467 138.3819 138.6162 138.8179 138.9694 139.0448 139.2226 139.8873 139.9464 140.4104 140.7404 141.0042 141.4840 141.7692 142.0075 142.2893 142.5959 143.1094 143.4775 143.8161 144.2385 144.4805 144.7594 144.8326 145.1207 145.1875 145.6172 145.6527 146.3839 146.5975 146.6829 147.1310 147.4119 147.6733 147.7907 148.0547 148.3139 148.6194 148.6690 148.9199 149.1116 149.3544 149.5515 149.7918 150.1149 150.4656 150.5072 150.7732 151.0743 151.4280 151.7544 151.9187 152.5948 153.3198 153.6575 154.2986 154.6620 154.9008 155.4627 155.9616 156.1529 156.8309 157.1285 157.3499 157.7093 157.8362 158.3123 158.5204 159.1859 159.5272 159.8782 160.3146 160.7503 161.1859 161.2890 161.6889 162.7094 163.9756 165.7443 166.6679 166.8554 167.3481 168.3754 168.6617 169.3240 170.3865 171.0966 171.7863 172.1491 174.0154 178.3592 187.4032 188.2617 617.6632 619.7255 629.6353 631.4451 632.9093 633.8674 634.2095 634.3920 635.3959 635.6399 636.6088 637.6302 638.5741 639.5269 640.5322 643.4334 644.5243 648.2447 651.1208 659.8267 664.4296 897.8820 -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 N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.225534 -0.040365 0.106236 -0.106449 -0.046858 -0.059071 -0.147752 -0.204921 -0.261721 -0.156227 -0.136248 -0.092082 -0.147916 -0.148954 -0.162917 -0.084740 0.048385 -0.218016 -0.174184 -0.167005 -0.170762 -0.158382 0.117793 0.108605 0.113180 0.090449 0.134808 0.104830 0.082522 0.102338 0.143084 0.144597 0.158451 0.143806 0.111244 0.158465 0.159721 0.114341 0.145833 0.141988 0.159002 0.158822 0.161606 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 N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 7.2255 6.0404 5.8938 6.1064 6.0469 6.0591 6.1478 6.2049 6.2617 6.1562 6.1362 6.0921 6.1479 6.1490 6.1629 6.0847 5.9516 6.2180 6.1742 6.1670 6.1708 6.1584 0.8822 0.8914 0.8868 0.9096 0.8652 0.8952 0.9175 0.8977 0.8569 0.8554 0.8415 0.8562 0.8888 0.8415 0.8403 0.8857 0.8542 0.8580 0.8410 0.8412 0.8384 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.2255 -0.0404 0.1062 -0.1064 -0.0469 -0.0591 -0.1478 -0.2049 -0.2617 -0.1562 -0.1362 -0.0921 -0.1479 -0.1490 -0.1629 -0.0847 0.0484 -0.2180 -0.1742 -0.1670 -0.1708 -0.1584 0.1178 0.1086 0.1132 0.0904 0.1348 0.1048 0.0825 0.1023 0.1431 0.1446 0.1585 0.1438 0.1112 0.1585 0.1597 0.1143 0.1458 0.1420 0.1590 0.1588 0.1616 2.7794 3.7093 3.4699 3.8535 3.8534 3.9181 3.8868 3.9424 3.9912 3.9322 3.8978 3.8611 3.8628 3.9201 3.9073 3.8528 3.6915 3.9522 3.9282 3.9061 3.9019 3.8818 0.9926 1.0090 0.9919 1.0152 1.0102 0.9941 1.0027 0.9971 1.0201 1.0046 0.9903 1.0047 1.0292 0.9921 0.9895 1.0233 1.0100 1.0085 0.9918 0.9914 0.9890 2.7794 3.7093 3.4699 3.8535 3.8534 3.9181 3.8868 3.9424 3.9912 3.9322 3.8978 3.8611 3.8628 3.9201 3.9073 3.8528 3.6915 3.9522 3.9282 3.9061 3.9019 3.8818 0.9926 1.0090 0.9919 1.0152 1.0102 0.9941 1.0027 0.9971 1.0201 1.0046 0.9903 1.0047 1.0292 0.9921 0.9895 1.0233 1.0100 1.0085 0.9918 0.9914 0.9890 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.8441 0.9223 0.9493 0.8723 1.0215 0.9878 1.1800 1.4843 1.3269 1.2560 1.2325 1.2591 0.9641 0.9736 0.9991 1.2877 0.9923 0.9838 0.9809 0.9888 1.5994 0.9648 1.5774 0.9714 0.9852 1.5616 0.9720 1.8818 0.9615 1.2732 0.9829 0.9832 1.0047 0.9663 1.3487 1.3699 1.4657 0.9776 1.4383 0.9818 1.3866 0.9837 1.4128 0.9846 0.9791 0 1 0 5 0 7 1 2 1 22 1 23 2 3 2 6 3 4 3 8 4 9 4 11 5 12 5 24 5 25 6 10 6 26 7 27 7 28 7 29 8 13 8 30 9 10 9 31 10 32 11 14 11 33 12 15 12 34 13 14 13 35 14 36 15 16 15 37 16 17 16 18 17 19 17 38 18 20 18 39 19 21 19 40 20 21 20 41 21 42 -0.017845515 -867.690836238681 -1.94568 1.64179 -0.30390 -6.94972 6.60633 -0.34340 3.93120 -4.08511 -0.15391 0.48370 1.22946