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 41 42 O O O N 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 1 1 1 2 3 3 3 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 4 302.2188999999998 AuxInfo=1/0/N:7,24,22,23,19,21,17,18,16,9,10,13,14,20,6,5,8,15,11,12,4,1,2,3/E:(3,4)(7,8)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.2/rA:43nOOON2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2;s1s5;s5;s1;s8;s8;s3;s2s4;s9s11;s10s11;s3;s12;s15;s15;s16;s4;s19s20;s17;s18;s22s23;s5;s6;s6;s7;s7;s7;s9;s10;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:2.6643,1.3072,.9578;3.7599,-1.0723,.0493;-2.5571,1.7808,-.7448;1.6443,-1.5186,-.7423;3.9038,.0848,-.7835;3.7826,1.33,.0892;5.2663,.0339,-1.4386;1.4034,1.4353,.4713;.3774,1.127,1.3636;1.0841,1.8434,-.8174;-1.2596,1.6094,-.3198;2.5306,-1.5978,.2274;-.9469,1.2219,.9779;-.2467,1.9158,-1.2111;-3.5181,.8563,-.434;2.2826,-2.2412,1.4415;-3.2525,-.5031,-.3193;-4.8138,1.3362,-.2881;1.0301,-2.7862,1.6365;.4342,-2.0328,-.5325;.0693,-2.6721,.6352;-4.296,-1.3766,-.045;-5.8474,.4498,-.0249;-5.5946,-.9094,.1045;3.1346,.078,-1.5558;4.6467,1.397,.7521;3.7907,2.2229,-.5441;5.4101,.9151,-2.0639;6.0686,.012,-.6998;5.358,-.843,-2.0786;.6209,.8127,2.3707;1.8478,2.093,-1.5412;-1.7259,.9904,1.6931;-.4883,2.2227,-2.2207;3.0478,-2.2944,2.2041;-2.2487,-.8878,-.4441;-5.0093,2.3967,-.3842;.7974,-3.2852,2.568;-.2731,-1.933,-1.3479;-.9279,-3.071,.7566;-4.0857,-2.4343,.0458;-6.8547,.8288,.0873;-6.4017,-1.5974,.317; 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 1385 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 170 Dim 1010 ENuc 2017.3858293725 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 6.223e-06 Time for diagonalization 0.442 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.361 sec Total time needed 0.810 sec 8 8 8 7 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 1 302.2188999999998 AuxInfo=1/0/N:7,24,22,23,19,21,17,18,16,9,10,13,14,20,6,5,8,15,11,12,4,1,2,3/E:(3,4)(7,8)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.2/rA:43nOOON2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2;s1s5;s5;s1;s8;s8;s3;s2s4;s9s11;s10s11;s3;s12;s15;s15;s16;s4;s19s20;s17;s18;s22s23;s5;s6;s6;s7;s7;s7;s9;s10;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:2.6643,1.3072,.9578;3.76,-1.0723,.0493;-2.5571,1.7808,-.7448;1.6443,-1.5186,-.7423;3.9038,.0848,-.7835;3.7826,1.33,.0892;5.2663,.0339,-1.4386;1.4034,1.4353,.4713;.3774,1.127,1.3636;1.0841,1.8434,-.8174;-1.2596,1.6094,-.3198;2.5306,-1.5978,.2274;-.9469,1.2219,.9779;-.2467,1.9158,-1.2111;-3.5181,.8563,-.434;2.2826,-2.2412,1.4415;-3.2525,-.5031,-.3193;-4.8138,1.3362,-.2881;1.0301,-2.7862,1.6365;.4342,-2.0328,-.5325;.0693,-2.6721,.6352;-4.296,-1.3766,-.045;-5.8474,.4498,-.0249;-5.5946,-.9094,.1045;3.1346,.078,-1.5558;4.6467,1.397,.7521;3.7907,2.2229,-.5441;5.4101,.9151,-2.0639;6.0686,.012,-.6998;5.358,-.843,-2.0786;.6209,.8127,2.3707;1.8478,2.093,-1.5412;-1.7259,.9904,1.6931;-.4883,2.2227,-2.2207;3.0478,-2.2944,2.2041;-2.2487,-.8878,-.4441;-5.0093,2.3967,-.3842;.7974,-3.2852,2.568;-.2731,-1.933,-1.3479;-.9279,-3.071,.7566;-4.0857,-2.4343,.0458;-6.8547,.8288,.0873;-6.4017,-1.5974,.317; 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" 302.2188999999998 AuxInfo=1/0/N:7,24,22,23,19,21,17,18,16,9,10,13,14,20,6,5,8,15,11,12,4,1,2,3/E:(3,4)(7,8)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.2/rA:43nOOON2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2;s1s5;s5;s1;s8;s8;s3;s2s4;s9s11;s10s11;s3;s12;s15;s15;s16;s4;s19s20;s17;s18;s22s23;s5;s6;s6;s7;s7;s7;s9;s10;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:2.6643,1.3072,.9578;3.7599,-1.0723,.0493;-2.5571,1.7808,-.7448;1.6443,-1.5186,-.7423;3.9038,.0848,-.7835;3.7826,1.33,.0892;5.2663,.0339,-1.4386;1.4034,1.4353,.4713;.3774,1.127,1.3636;1.0841,1.8434,-.8174;-1.2596,1.6094,-.3198;2.5306,-1.5978,.2274;-.9469,1.2219,.9779;-.2467,1.9158,-1.2111;-3.5181,.8563,-.434;2.2826,-2.2412,1.4415;-3.2525,-.5031,-.3193;-4.8138,1.3362,-.2881;1.0301,-2.7862,1.6365;.4342,-2.0328,-.5325;.0693,-2.6721,.6352;-4.296,-1.3766,-.045;-5.8474,.4498,-.0249;-5.5946,-.9094,.1045;3.1346,.078,-1.5558;4.6467,1.397,.7521;3.7907,2.2229,-.5441;5.4101,.9151,-2.0639;6.0686,.012,-.6998;5.358,-.843,-2.0786;.6209,.8127,2.3707;1.8478,2.093,-1.5412;-1.7259,.9904,1.6931;-.4883,2.2227,-2.2207;3.0478,-2.2944,2.2041;-2.2487,-.8878,-.4441;-5.0093,2.3967,-.3842;.7974,-3.2852,2.568;-.2731,-1.933,-1.3479;-.9279,-3.071,.7566;-4.0857,-2.4343,.0458;-6.8547,.8288,.0873;-6.4017,-1.5974,.317; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O N C H 1.5200 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 2529 GEPOL Volume 2188.9351 GEPOL Surface-area 1237.5356 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1054.06482559 2017.38582937 -3071.45065496 -5442.26975258 2370.81909762 -0.03074903 -2103.53199604 1049.46717045 2.00438094 84.999941215977 84.999941215977 169.999882431955 -102.363394343623 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -524.5320 -524.2441 -524.2091 -392.3499 -282.2261 -281.5208 -281.3817 -281.3307 -281.1591 -280.9727 -280.6324 -280.1435 -279.8326 -279.7946 -279.7933 -279.7815 -279.7666 -279.7437 -279.7180 -279.7096 -279.6746 -279.6354 -279.5818 -279.2510 -32.7883 -32.7666 -32.2361 -28.9679 -26.8716 -26.4766 -25.1770 -25.0195 -24.1082 -23.7694 -23.6037 -23.4662 -23.0358 -21.8207 -20.6907 -20.3015 -20.1184 -20.0177 -19.5954 -19.0861 -18.6410 -17.9639 -17.8190 -17.2387 -16.5918 -16.4788 -16.3439 -16.1416 -15.8777 -15.7589 -15.0572 -14.8916 -14.7446 -14.7110 -14.5324 -14.3508 -14.2778 -14.0493 -13.8218 -13.7686 -13.5982 -13.4275 -13.3074 -13.1726 -12.8028 -12.7392 -12.5337 -12.4271 -12.0908 -12.0017 -11.7626 -11.6777 -11.3202 -11.0400 -10.3786 -9.9050 -9.5735 -9.3887 -9.0023 -8.7449 -8.0138 1.2039 1.3680 1.7058 1.8477 1.8896 2.3253 3.4440 3.6327 4.0458 4.1063 4.2683 4.3648 4.5244 4.5902 4.7311 4.9948 5.1269 5.2786 5.3227 5.4492 5.4991 5.6998 5.7177 5.9390 5.9644 6.1662 6.2280 6.3980 6.5187 6.5564 6.7062 6.7557 6.9772 7.1088 7.1964 7.2455 7.4374 7.5838 7.7578 7.8053 7.9702 7.9960 8.0284 8.1548 8.3198 8.3274 8.4680 8.5888 8.7936 8.8347 8.8746 9.0155 9.2368 9.3144 9.4035 9.4805 9.6211 9.7713 9.9414 10.0375 10.3398 10.4356 10.4744 10.6486 10.8075 10.8836 11.0306 11.1484 11.2443 11.2894 11.4150 11.4776 11.6351 11.7129 11.7274 11.9913 12.0472 12.1988 12.2854 12.3221 12.3686 12.5855 12.7446 12.8812 12.9423 13.1206 13.3452 13.4603 13.5027 13.5966 13.7045 13.8593 13.9012 13.9664 14.0783 14.0965 14.1577 14.2228 14.3203 14.4839 14.5568 14.6977 14.7619 14.8464 14.9648 15.0674 15.1796 15.2095 15.2476 15.3423 15.5745 15.6324 15.8138 15.9655 16.0662 16.1664 16.2816 16.3190 16.4381 16.5364 16.7154 16.8752 16.9455 17.1065 17.2270 17.3789 17.7815 17.8310 18.0504 18.2872 18.3546 18.4499 18.5817 18.8025 18.9312 19.1423 19.4125 19.5809 19.6285 19.7578 19.9768 20.1389 20.4213 20.6089 20.6449 20.6973 20.7741 20.9258 20.9823 21.2161 21.3164 21.3969 21.4382 21.7937 21.8913 21.9739 22.1338 22.1987 22.3101 22.3744 22.5116 22.6902 22.9183 23.1172 23.2308 23.6106 23.6331 23.7788 23.8803 24.0851 24.1604 24.3081 24.3405 24.4557 24.7172 24.8605 24.9912 25.0446 25.1571 25.2779 25.3554 25.6829 25.8967 25.9946 26.1883 26.4162 26.6128 26.6817 26.9508 27.0778 27.1694 27.3015 27.5257 27.6507 27.8329 28.0073 28.0634 28.2874 28.5508 28.7364 29.0879 29.2033 29.2496 29.3300 29.6129 29.7099 29.8713 30.0457 30.2289 30.2442 30.4347 30.4933 30.6801 30.8289 31.0078 31.1942 31.2603 31.3619 31.4191 31.5863 31.7417 32.0012 32.1346 32.3084 32.4329 32.6038 32.7334 32.8287 33.2327 33.2944 33.4145 33.6471 33.7415 33.8400 34.0704 34.3298 34.6054 34.7335 34.7762 35.0571 35.1235 35.2717 35.4127 35.5485 35.6217 35.7851 36.0098 36.1414 36.2764 36.4979 36.5457 36.6820 36.9661 37.0347 37.2760 37.5486 37.6118 37.6652 37.9260 38.0153 38.1732 38.2283 38.3527 38.5619 38.6579 38.9170 39.0127 39.0514 39.0611 39.3587 39.5456 39.7075 39.7914 39.8579 39.9145 40.2221 40.2715 40.3909 40.6113 40.6976 40.7824 41.1502 41.3876 41.5428 41.6224 41.7973 41.9862 42.1681 42.3655 42.4418 42.5983 42.7435 42.8298 43.1154 43.1742 43.3760 43.6664 43.7445 43.8884 43.9669 44.0240 44.3037 44.3191 44.6327 44.7468 44.9137 45.1727 45.2357 45.3814 45.5298 45.5979 45.7219 45.9898 46.1387 46.3027 46.4275 46.5513 46.7067 46.8476 46.9918 47.1049 47.4255 47.6865 47.7839 48.1079 48.1937 48.4107 48.5194 48.7648 48.8468 49.1641 49.1959 49.5400 49.6694 49.8655 50.1533 50.4566 50.5581 50.8977 51.0246 51.1692 51.3640 51.7340 51.9122 52.2861 52.4737 52.7446 52.8698 53.1090 53.3370 53.5675 53.8004 53.9787 54.5614 54.6357 54.9355 55.2906 55.3848 55.7070 55.8978 56.0816 56.3272 56.6081 56.7332 56.8033 57.1261 57.1997 57.2517 57.5559 57.7347 58.1878 58.2127 58.5115 58.7212 58.9205 59.3144 59.4456 59.5185 59.7702 60.3764 60.4047 60.8567 60.9937 61.0638 61.5199 62.0960 62.4245 62.8300 62.9925 63.1089 63.6259 63.9228 64.2771 64.4617 64.7540 64.8561 65.1310 65.5360 65.5717 65.9347 66.2435 66.4834 66.6811 66.8562 67.1256 67.1786 67.3100 67.5740 67.7229 67.8847 68.0493 68.3858 68.7907 68.8653 69.1974 69.5126 69.8986 70.0054 70.2732 70.7668 71.3444 71.5029 71.8514 72.3511 72.6831 73.0686 73.2099 73.5780 73.9923 74.0323 74.3745 74.5468 74.7737 74.8162 75.0836 75.5754 75.6703 75.8623 75.9614 75.9795 76.1822 76.3544 76.5533 76.7521 76.9631 77.0313 77.2273 77.4549 77.6051 77.6842 77.8920 78.0511 78.3624 78.4973 78.5187 78.6515 78.7804 79.0546 79.0903 79.2725 79.3819 79.4294 79.7010 79.7296 79.9545 80.1909 80.2139 80.6082 80.7431 80.9209 81.0797 81.3998 81.5827 81.7235 81.8776 82.1112 82.2439 82.4540 82.5695 82.8772 83.0047 83.1107 83.1841 83.5004 83.5160 83.7639 83.9455 84.0997 84.1709 84.2784 84.4527 84.6389 84.8615 84.9779 85.1588 85.2550 85.4034 85.4724 85.5816 85.7364 85.8012 85.8815 85.9874 86.0664 86.2918 86.3323 86.5379 86.6882 86.7666 86.9141 87.0830 87.2878 87.4238 87.5508 87.7370 87.9107 88.0377 88.1072 88.3632 88.4308 88.4538 88.6080 88.7573 88.9421 89.0119 89.2461 89.2949 89.4371 89.4915 89.6725 89.8448 90.0366 90.1219 90.1649 90.2401 90.4120 90.7005 90.8933 91.0233 91.2452 91.4061 91.6660 91.7758 91.9465 92.0571 92.4315 92.4749 92.6165 92.6618 92.8326 92.9753 93.0943 93.1952 93.2734 93.4076 93.4403 93.5305 93.7983 93.8624 93.9321 94.0136 94.1359 94.1697 94.2917 94.5586 94.6830 95.0001 95.0551 95.1059 95.1859 95.3203 95.5046 95.7004 95.7072 95.9956 96.2517 96.2783 96.5258 96.6482 96.9442 97.0904 97.1313 97.3292 97.4667 97.5730 97.6728 97.8463 97.9216 98.0214 98.2780 98.3410 98.5820 98.6493 98.8337 98.9683 99.0283 99.2261 99.4729 99.5877 99.8498 100.0227 100.2531 100.3272 100.5204 100.8104 101.0254 101.3660 101.4406 101.8186 101.9570 102.4857 102.6859 102.8868 103.0833 103.2664 103.3557 103.5108 103.8559 104.0500 104.3110 104.5767 104.8845 105.1253 105.2975 105.4299 105.4818 105.5766 105.7224 105.7667 105.9288 106.0902 106.2248 106.4139 106.4923 106.6606 106.8075 106.8865 106.9859 107.1763 107.3123 107.5393 107.6165 107.7378 107.8221 107.8816 108.0097 108.2702 108.4577 108.5937 108.9631 109.1278 109.2389 109.3693 109.5278 109.6152 109.7467 109.9678 110.0396 110.2860 110.5942 110.6988 110.9787 111.1556 111.4491 111.7051 111.7711 111.9952 112.0726 112.6552 112.7574 112.8444 113.0803 113.2735 113.3823 113.6023 113.7265 113.8954 114.0905 114.2404 114.5698 114.8753 114.9499 115.1733 115.3921 115.5471 115.9031 116.1322 116.2154 116.2852 116.4868 116.6550 116.8407 116.8774 116.9614 117.0400 117.3969 117.5345 117.6887 117.8570 118.0206 118.2356 118.3742 118.5610 118.8437 119.0365 119.1061 119.3249 119.3848 119.6274 119.7072 119.8894 120.1669 120.2333 120.3057 120.5389 120.6217 120.8740 120.9437 121.2416 121.5439 121.5908 121.8362 122.0071 122.2565 122.4907 122.6603 122.9838 123.1352 123.2698 123.4629 123.9817 124.2916 124.4732 124.8479 125.1693 125.5311 125.8234 125.9295 126.1946 126.3661 126.6779 127.0110 127.4056 127.6235 127.9834 128.1639 128.8610 129.1549 129.2820 129.7022 129.7826 129.9853 130.1613 130.2210 130.3252 130.5880 131.0214 131.1091 131.3167 131.3657 131.6299 131.7751 132.0104 132.0742 132.2138 132.5425 132.6356 132.7501 133.0459 133.1407 133.2416 133.8089 133.9371 134.2874 134.5039 134.9544 135.1942 135.5668 135.7057 135.8784 136.1700 136.7453 137.1263 137.2161 137.3722 137.8481 138.2092 138.2613 138.3834 138.6714 138.7705 139.0384 139.3699 139.6845 139.8594 140.2380 140.4991 140.8763 141.2040 141.4932 141.6957 142.1277 142.9839 143.6858 143.7489 144.3238 144.3895 144.5371 144.8159 145.1347 145.1524 145.3602 145.4983 146.3083 146.4107 146.7580 147.1998 147.5770 147.8329 147.8676 148.1760 148.2645 148.6186 148.6723 148.7719 148.9345 149.0886 149.5492 149.7629 149.8598 150.2245 150.7747 151.0858 151.2355 152.1868 152.2375 152.4293 152.8543 152.9618 153.3072 153.7853 154.2007 154.6116 155.0512 155.1817 155.3080 155.7600 156.3783 156.7282 157.1250 157.4938 157.7802 157.9071 158.1393 158.6163 158.8383 159.3393 160.0105 160.6277 161.0938 162.7394 163.3043 163.7979 164.0710 164.1728 165.6156 166.2871 167.0528 167.8610 168.5832 169.2224 169.7494 170.4095 171.1645 171.6342 173.1461 175.3339 175.9966 178.7684 178.9603 179.3751 182.1373 183.3270 186.0376 186.1713 187.6359 188.8737 189.2178 189.5403 190.5231 191.7602 192.9459 194.6387 195.6604 195.8798 201.8927 202.0713 203.3993 206.7325 206.8513 209.1867 618.5385 622.2367 627.8936 631.1967 631.4829 632.8492 633.4560 633.8759 634.3264 634.6209 635.2080 635.3848 636.8192 637.9604 639.8332 640.4744 647.3584 649.4771 656.3362 658.0041 891.7389 1213.2594 1215.3083 1215.5630 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 O O O N 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 -0.349166 -0.353581 -0.346131 -0.355660 0.164243 -0.006237 -0.279601 0.284035 -0.239181 -0.144623 0.286250 0.365441 -0.196707 -0.271736 0.266525 -0.247335 -0.148016 -0.235219 -0.082825 0.000172 -0.196222 -0.193593 -0.142355 -0.170803 0.092066 0.118278 0.112128 0.097426 0.092838 0.099797 0.140391 0.146329 0.156086 0.146148 0.144297 0.147470 0.146741 0.165688 0.145860 0.159563 0.159650 0.160699 0.160869 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 O O O N 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 8.3492 8.3536 8.3461 7.3557 5.8358 6.0062 6.2796 5.7160 6.2392 6.1446 5.7137 5.6346 6.1967 6.2717 5.7335 6.2473 6.1480 6.2352 6.0828 5.9998 6.1962 6.1936 6.1424 6.1708 0.9079 0.8817 0.8879 0.9026 0.9072 0.9002 0.8596 0.8537 0.8439 0.8539 0.8557 0.8525 0.8533 0.8343 0.8541 0.8404 0.8403 0.8393 0.8391 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 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 -0.3492 -0.3536 -0.3461 -0.3557 0.1642 -0.0062 -0.2796 0.2840 -0.2392 -0.1446 0.2863 0.3654 -0.1967 -0.2717 0.2665 -0.2473 -0.1480 -0.2352 -0.0828 0.0002 -0.1962 -0.1936 -0.1424 -0.1708 0.0921 0.1183 0.1121 0.0974 0.0928 0.0998 0.1404 0.1463 0.1561 0.1461 0.1443 0.1475 0.1467 0.1657 0.1459 0.1596 0.1597 0.1607 0.1609 2.0392 2.0457 2.0578 2.9806 3.7127 3.8924 3.9706 3.7174 3.9423 3.7950 3.6449 3.9822 3.9329 4.0466 3.7118 3.9469 3.8522 3.9761 3.8784 3.9949 3.8208 3.9312 3.8973 3.8821 1.0320 1.0001 0.9963 1.0040 1.0070 1.0057 1.0115 1.0000 0.9948 1.0085 1.0076 0.9943 1.0085 0.9870 0.9921 0.9920 0.9926 0.9882 0.9894 2.0392 2.0457 2.0578 2.9806 3.7127 3.8924 3.9706 3.7174 3.9423 3.7950 3.6449 3.9822 3.9329 4.0466 3.7118 3.9469 3.8522 3.9761 3.8784 3.9949 3.8208 3.9312 3.8973 3.8821 1.0320 1.0001 0.9963 1.0040 1.0070 1.0057 1.0115 1.0000 0.9948 1.0085 1.0076 0.9943 1.0085 0.9870 0.9921 0.9920 0.9926 0.9882 0.9894 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.9124 1.0345 0.8218 1.1038 0.9019 0.9481 1.4311 1.4313 0.9422 0.9557 0.9883 0.9688 1.0077 0.9852 0.9925 0.9935 1.3197 1.3033 1.4554 1.0058 1.4070 0.9870 1.3340 1.4218 1.3363 0.9844 0.9837 1.3536 1.3761 1.4638 0.9865 1.4147 0.9644 1.4367 0.9867 1.3441 0.9730 1.4270 0.9841 0.9850 1.4209 0.9784 1.3993 0.9797 0.9844 0 5 0 7 1 4 1 11 2 10 2 14 3 11 3 19 4 5 4 6 4 24 5 25 5 26 6 27 6 28 6 29 7 8 7 9 8 12 8 30 9 13 9 31 10 12 10 13 11 15 12 32 13 33 14 16 14 17 15 18 15 34 16 21 16 35 17 22 17 36 18 20 18 37 19 20 19 38 20 39 21 23 21 40 22 23 22 41 23 42 -0.023697853 -1054.088523441582 6.34545 -6.10858 0.23686 -2.10100 1.76533 -0.33567 -1.98470 2.14408 0.15938 0.44066 1.12006