Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S P O O O O O N N N 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 1 2 3 3 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 353.2056609999998 AuxInfo=1/0/N:24,22,23,17,21,19,20,16,13,14,12,11,15,18,9,10,8,7,6,4,5,3,2,1/E:(2,3)(6,7)(20,21)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1,23.4,24.1/rA:44nS1P4OOOOO1NN2N2C3C3C3C3C3C3CC3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;;s8;s8s9;;s8s12;s9s12;s3s10;s11s15;s14;s6s7s12;s4;s5;s6;s19;s20;s21;s13;s16;s17;s17;s17;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:3.2192,1.2381,1.5927;3.2793,.0175,.1179;1.943,-.0248,-.8159;3.44,-1.5286,.4376;4.3668,.2522,-1.0102;-5.1028,.3709,-1.7612;-6.0459,-.1649,.1882;-1.3859,-.0683,-.4507;-2.1034,-.9085,1.6452;-.2807,.2008,-1.1548;-1.1162,-.5898,.8005;-3.6712,-.2085,-.0243;-2.6413,.1154,-.8679;-3.3467,-.7297,1.2762;.688,-.1633,-.3425;.2576,-.6669,.8913;-4.3811,-1.1044,2.2849;-5.0604,-.0054,-.4935;4.2386,-2.01,1.5429;4.7529,1.5749,-1.4562;-6.3807,.6386,-2.3672;5.7165,-1.8151,1.3163;6.0232,2.016,-.7795;-6.8921,2.0198,-2.0339;-2.7587,.5193,-1.8624;.8363,-1.0299,1.7228;-3.887,-1.4972,3.1699;-4.9827,-.2455,2.5802;-5.0633,-1.8634,1.9044;3.9896,-3.0665,1.6172;3.9094,-1.5192,2.4604;3.944,2.2858,-1.2824;4.8888,1.4849,-2.532;-6.1936,.5472,-3.4354;-7.0967,-.1343,-2.0866;6.0013,-.7622,1.3212;6.0416,-2.2629,.3777;6.2599,-2.3033,2.1256;6.3298,2.9756,-1.1964;6.8318,1.3055,-.9465;5.883,2.1447,.2927;-7.1184,2.1368,-.9752;-6.1774,2.789,-2.3255;-7.8128,2.1954,-2.5908; 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 1400 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 196 Dim 1046 ENuc 2435.0824035579 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 2.424e-05 Time for diagonalization 0.382 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.178 sec Total time needed 0.565 sec 16 15 8 8 8 8 8 7 7 7 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 1 353.2056609999998 AuxInfo=1/0/N:24,22,23,17,21,19,20,16,13,14,12,11,15,18,9,10,8,7,6,4,5,3,2,1/E:(2,3)(6,7)(20,21)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1,23.4,24.1/rA:44nS1P4OOOOO1NN2N2C3C3C3C3C3C3CC3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;;s8;s8s9;;s8s12;s9s12;s3s10;s11s15;s14;s6s7s12;s4;s5;s6;s19;s20;s21;s13;s16;s17;s17;s17;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:3.2192,1.2381,1.5927;3.2793,.0175,.1179;1.943,-.0248,-.8159;3.44,-1.5286,.4376;4.3668,.2522,-1.0102;-5.1028,.3709,-1.7612;-6.0459,-.1649,.1882;-1.3859,-.0683,-.4507;-2.1034,-.9085,1.6452;-.2807,.2008,-1.1548;-1.1162,-.5898,.8005;-3.6712,-.2085,-.0243;-2.6413,.1154,-.8679;-3.3467,-.7297,1.2762;.688,-.1633,-.3425;.2576,-.6669,.8913;-4.3811,-1.1044,2.2849;-5.0604,-.0054,-.4935;4.2386,-2.01,1.5429;4.7529,1.5749,-1.4562;-6.3807,.6386,-2.3672;5.7165,-1.8151,1.3163;6.0232,2.016,-.7795;-6.8921,2.0198,-2.0339;-2.7587,.5193,-1.8624;.8363,-1.0299,1.7228;-3.887,-1.4972,3.1699;-4.9827,-.2455,2.5802;-5.0633,-1.8634,1.9044;3.9896,-3.0665,1.6172;3.9094,-1.5192,2.4604;3.944,2.2858,-1.2824;4.8888,1.4849,-2.532;-6.1936,.5472,-3.4354;-7.0967,-.1343,-2.0866;6.0013,-.7622,1.3212;6.0416,-2.2629,.3777;6.2599,-2.3033,2.1256;6.3298,2.9756,-1.1964;6.8318,1.3055,-.9465;5.883,2.1447,.2927;-7.1184,2.1368,-.9752;-6.1774,2.789,-2.3255;-7.8128,2.1954,-2.5908; 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" 353.2056609999998 AuxInfo=1/0/N:24,22,23,17,21,19,20,16,13,14,12,11,15,18,9,10,8,7,6,4,5,3,2,1/E:(2,3)(6,7)(20,21)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1,23.4,24.1/rA:44nS1P4OOOOO1NN2N2C3C3C3C3C3C3CC3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;;s8;s8s9;;s8s12;s9s12;s3s10;s11s15;s14;s6s7s12;s4;s5;s6;s19;s20;s21;s13;s16;s17;s17;s17;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:3.2192,1.2381,1.5927;3.2793,.0175,.1179;1.943,-.0248,-.8159;3.44,-1.5286,.4376;4.3668,.2522,-1.0102;-5.1028,.3709,-1.7612;-6.0459,-.1649,.1882;-1.3859,-.0683,-.4507;-2.1034,-.9085,1.6452;-.2807,.2008,-1.1548;-1.1162,-.5898,.8005;-3.6712,-.2085,-.0243;-2.6413,.1154,-.8679;-3.3467,-.7297,1.2762;.688,-.1633,-.3425;.2576,-.6669,.8913;-4.3811,-1.1044,2.2849;-5.0604,-.0054,-.4935;4.2386,-2.01,1.5429;4.7529,1.5749,-1.4562;-6.3807,.6386,-2.3672;5.7165,-1.8151,1.3163;6.0232,2.016,-.7795;-6.8921,2.0198,-2.0339;-2.7587,.5193,-1.8624;.8363,-1.0299,1.7228;-3.887,-1.4972,3.1699;-4.9827,-.2455,2.5802;-5.0633,-1.8634,1.9044;3.9896,-3.0665,1.6172;3.9094,-1.5192,2.4604;3.944,2.2858,-1.2824;4.8888,1.4849,-2.532;-6.1936,.5472,-3.4354;-7.0967,-.1343,-2.0866;6.0013,-.7622,1.3212;6.0416,-2.2629,.3777;6.2599,-2.3033,2.1256;6.3298,2.9756,-1.1964;6.8318,1.3055,-.9465;5.883,2.1447,.2927;-7.1184,2.1368,-.9752;-6.1774,2.789,-2.3255;-7.8128,2.1954,-2.5908; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O N C H 2.4900 2.1200 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 2582 GEPOL Volume 2470.2091 GEPOL Surface-area 1388.6476 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.7s -1825.70565570 2435.08240356 -4260.78805925 -7346.98314336 3086.19508410 -0.03493519 -3645.41958575 1819.71393005 2.00329267 98.000035980760 98.000035980760 196.000071961520 -138.290488465189 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 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2419.5233 -2103.6212 -525.1173 -524.7570 -524.5563 -524.5250 -523.2175 -395.6498 -393.2624 -392.8174 -283.6969 -282.6426 -282.0405 -281.9509 -281.8067 -281.2416 -281.2397 -281.0882 -280.6547 -279.7335 -279.3964 -279.2757 -279.2360 -279.2148 -218.1124 -184.8300 -162.4210 -162.2647 -162.2602 -134.5845 -134.5574 -134.5205 -33.8672 -33.7750 -33.1486 -32.2269 -31.7271 -31.2365 -29.6221 -27.4768 -25.7222 -24.8510 -24.5029 -23.9475 -23.8158 -23.3004 -23.0205 -21.9007 -21.1070 -21.0624 -20.4919 -20.1738 -20.0764 -19.0003 -18.3037 -17.9031 -17.5862 -17.3266 -16.9934 -16.7907 -16.6711 -16.2687 -16.1828 -16.0100 -15.8922 -15.7119 -15.2352 -15.0631 -14.9238 -14.6738 -14.5572 -14.3912 -14.0599 -14.0092 -13.8108 -13.6191 -13.3717 -13.1889 -13.1092 -13.0328 -12.7785 -12.7454 -12.6342 -12.4889 -11.8757 -11.8275 -11.8225 -11.7158 -11.6378 -11.5114 -11.2705 -11.1313 -10.6692 -10.2748 -9.6769 -9.5306 -9.2716 -8.6821 0.2314 0.7940 2.8552 3.1996 3.2411 3.4398 3.4719 3.6198 3.8487 3.9318 4.0243 4.2944 4.3579 4.5084 4.6159 4.7326 4.8075 4.9789 5.1260 5.3054 5.4005 5.4804 5.5079 5.5631 5.6218 5.7517 5.8049 5.8712 5.8882 6.0316 6.0384 6.1241 6.2343 6.3588 6.6520 6.7461 6.7871 6.9917 7.2096 7.4318 7.5595 7.6235 7.6578 7.7556 8.0459 8.1069 8.2643 8.2776 8.3973 8.5121 8.6351 8.7128 8.7841 8.8017 8.9132 9.0544 9.1802 9.2582 9.3480 9.4413 9.6572 9.7095 9.7769 9.9051 9.9679 10.0361 10.2531 10.5247 10.6470 10.8361 10.9193 11.0994 11.2253 11.5518 11.7462 11.9382 11.9817 12.1016 12.2033 12.3198 12.3706 12.5106 12.6632 12.8806 13.0268 13.0731 13.2163 13.2671 13.3464 13.4867 13.5409 13.5557 13.6614 13.6883 13.8299 13.9117 13.9207 14.1107 14.1643 14.2147 14.3916 14.4037 14.5378 14.6866 14.7525 14.7765 14.8805 14.9689 15.0429 15.1312 15.2296 15.3446 15.4120 15.5242 15.5654 15.6810 15.7187 15.7320 15.9163 16.1495 16.2337 16.3137 16.4743 16.6856 16.7460 16.9192 17.0265 17.3070 17.3589 17.3877 17.6045 17.7041 17.8455 18.0248 18.2285 18.4060 18.4805 18.7192 18.8773 18.9239 19.0852 19.1879 19.2297 19.3457 19.3854 19.5093 19.6543 19.8252 19.9381 20.2024 20.5147 20.6057 20.8169 20.9220 21.1317 21.2449 21.3413 21.4332 21.6379 21.8354 21.8763 22.2267 22.2488 22.5329 22.6813 22.7914 23.0530 23.1764 23.2750 23.4366 23.6221 23.7248 23.9816 24.1184 24.3937 24.4947 24.6208 24.6863 24.8546 24.9158 24.9521 25.3079 25.3945 25.4495 25.6618 25.7355 25.8612 26.0161 26.5065 26.7131 26.7719 26.8061 27.1338 27.2194 27.2572 27.5144 27.5573 27.7301 27.8051 27.9728 28.0861 28.1760 28.3388 28.4279 28.5580 28.8227 28.8505 28.9878 29.2287 29.3744 29.3998 29.7446 29.8783 29.9716 30.2734 30.5589 30.5891 30.7709 30.8477 31.0018 31.2043 31.3156 31.4564 31.6784 31.7378 31.8616 32.1056 32.3130 32.4166 32.4931 32.5920 32.7846 33.1478 33.2172 33.3298 33.4420 33.5687 33.6926 33.8267 33.9788 34.1410 34.4102 34.6275 34.7394 34.8631 34.9208 35.0772 35.2638 35.4047 35.5403 35.8261 35.9840 36.1789 36.2266 36.3987 36.7983 36.8974 37.2237 37.3970 37.5492 37.7263 37.8502 38.1565 38.2508 38.3975 38.6990 38.8745 39.3302 39.5040 39.6609 39.7918 39.9224 40.3413 40.4005 40.4697 40.5379 40.6218 40.7667 40.9068 41.0488 41.1905 41.2553 41.2704 41.4160 41.4849 41.6905 41.8418 41.9305 42.0494 42.1865 42.2796 42.3544 42.5342 42.6154 42.7502 42.8634 42.9540 43.1123 43.3229 43.3529 43.4343 43.5209 43.6127 43.7840 43.8828 43.9725 44.2472 44.4726 44.5622 44.6193 44.7045 44.7789 44.8703 45.0734 45.2418 45.3341 45.4569 45.5427 45.7161 45.8248 45.9335 45.9819 46.1404 46.3442 46.4237 46.7182 46.8164 46.9941 47.1331 47.4160 47.5155 47.7036 47.8116 47.9713 48.0926 48.2276 48.4885 49.0405 49.4505 49.5071 49.9512 50.2003 50.2051 50.3574 50.8118 50.8359 51.0675 51.2245 51.3516 51.6986 51.9510 52.2042 52.3821 52.8194 52.8783 53.2144 53.4196 53.6023 53.8228 53.9438 54.3095 54.6745 55.0661 55.1860 55.5582 55.9859 56.0748 56.2835 56.3836 56.7970 56.8188 57.0920 57.2724 57.4602 57.5446 57.7301 58.1611 58.5110 58.5777 58.7387 58.9546 59.0589 59.3103 59.5024 59.6967 59.9109 60.1299 60.3848 60.5632 60.7344 61.0030 61.3476 61.4595 61.8297 61.9792 62.6880 62.8001 63.1239 63.3553 63.6772 63.9722 64.0640 64.4592 64.7294 64.8258 65.1172 65.1876 65.4326 65.7078 66.0218 66.2631 66.5716 66.9128 67.0188 67.2134 67.2935 67.5667 68.1330 68.5378 68.7400 68.8978 69.3378 69.6827 69.9799 70.1233 70.4223 70.6575 71.0062 71.0709 71.2271 71.3173 71.5564 71.7926 72.2584 72.3140 72.6594 72.7265 72.8445 72.9833 73.1094 73.4840 73.5486 73.6408 73.8216 73.8968 74.1921 74.3453 74.4202 74.7895 74.8748 75.0865 75.2880 75.9635 76.2735 76.3932 76.6432 76.9515 77.0660 77.1363 77.4065 77.7455 77.9311 77.9780 78.2047 78.5329 78.8142 79.0235 79.0883 79.1470 79.2868 79.5049 79.5530 79.9854 80.2460 80.3743 80.4946 80.5982 80.7140 80.8145 80.9374 81.0213 81.1558 81.2336 81.4803 81.6579 81.9654 82.1045 82.2427 82.3426 82.7800 82.8328 82.9273 83.0906 83.3202 83.3609 83.5553 83.7913 83.9659 84.1049 84.2320 84.3850 84.5649 84.6147 84.7429 85.0111 85.2251 85.4206 85.5448 85.6987 85.9306 86.0343 86.1400 86.1858 86.3693 86.4649 86.6421 86.7703 86.9585 87.0351 87.0759 87.1147 87.1478 87.3934 87.5919 87.9281 88.0840 88.1537 88.3210 88.5153 88.6705 88.7441 88.8179 89.0411 89.1557 89.3028 89.5344 89.7837 89.8519 89.9551 90.1576 90.3123 90.3478 90.5476 90.7024 90.8518 91.0662 91.2380 91.4590 91.7419 91.8255 91.9178 92.1783 92.3117 92.4313 92.7051 93.0530 93.2355 93.4415 93.7111 93.8171 93.8631 93.9625 94.0515 94.5226 94.5827 94.6291 94.7024 94.7879 95.1003 95.3940 95.4251 95.6838 95.9611 96.1278 96.4701 96.5738 97.2346 97.2679 97.3987 97.6464 97.6806 97.8549 98.1670 98.2139 98.6559 98.8411 98.8655 99.1116 99.1746 99.2958 99.5906 99.8850 100.0225 100.1139 100.2563 100.4755 100.6481 100.7695 100.8272 101.0452 101.2951 101.5701 101.6768 101.9443 102.1202 102.4477 102.5617 102.6376 102.8746 103.0739 103.2239 103.3733 103.7747 103.9425 104.4984 104.5726 104.9448 105.0056 105.4206 105.4831 105.6815 105.8536 105.9301 106.2201 106.2636 106.4176 106.5084 106.7979 106.9597 107.0242 107.1775 107.5490 107.7882 107.8002 108.1855 108.3441 108.4951 108.6869 108.7610 108.8444 108.9004 109.0749 109.1555 109.5188 110.0763 110.2373 110.3357 110.4506 110.5325 110.9368 111.0298 111.0549 111.1576 111.5672 111.7386 111.8331 111.9230 112.0573 112.2185 112.3663 112.8082 112.9072 112.9952 113.1344 113.2132 113.4580 113.7738 113.8011 113.9224 114.1149 114.2916 114.3221 114.7271 114.8163 114.9516 114.9615 115.0581 115.1496 115.2238 115.6362 115.8852 116.2502 116.3558 116.8470 117.2488 117.4004 117.6679 117.9042 118.1176 118.4060 118.5277 118.5732 118.7206 118.9259 119.0568 119.5518 119.7373 119.7503 119.7807 120.0324 120.4259 121.0646 121.4083 121.5032 121.6612 121.7149 122.3157 122.4453 122.6426 122.7754 122.9836 123.2097 123.5611 123.6225 123.9961 124.6554 125.3453 125.9860 126.3685 126.6959 126.7129 126.9662 127.0814 127.2931 127.9526 128.0015 128.2835 128.3880 128.4841 128.7764 129.0081 129.4084 129.5817 129.6550 129.9917 130.2192 130.4107 131.2014 131.4133 131.7711 132.7240 133.0405 133.1930 133.2290 133.3635 133.6358 133.7422 133.9708 134.0684 134.1805 134.2443 134.3827 134.6524 134.6977 134.7865 134.8851 135.0609 135.4068 136.7438 136.9342 137.1753 137.5660 137.8360 137.9123 138.0158 138.1306 138.4092 138.9691 139.1489 139.5500 139.8589 140.1398 140.2212 140.6771 140.7657 141.2312 141.6596 142.1539 142.2277 142.5957 142.7557 142.8425 143.2211 143.4658 143.6503 143.6770 143.7836 143.9061 143.9975 144.1100 144.2806 144.5073 144.7313 144.9303 145.8240 145.9126 146.3679 146.4408 147.2278 147.3076 147.4136 147.6165 147.7195 147.8145 147.9574 148.2290 148.3510 148.3638 148.5235 148.6304 148.7041 148.7732 148.9401 148.9668 149.5793 149.7247 149.9256 150.0357 150.4323 150.5797 150.6484 150.6672 150.8064 150.9452 151.1362 151.2680 151.8560 152.0792 152.1384 152.4662 152.6198 153.0009 153.3425 153.4675 153.5236 153.8375 154.0505 154.3171 154.5207 154.8747 155.4548 155.7357 155.8056 156.0277 156.5576 156.7194 156.7479 156.9354 157.0419 157.3474 157.4863 157.8127 158.2219 158.3399 158.8400 158.9749 160.1057 160.5815 161.0078 161.3007 161.6569 162.0966 162.5861 162.9452 163.3216 164.3757 164.6447 165.8616 167.3349 167.8710 168.2327 168.6646 169.2621 171.2895 172.0624 172.4121 172.7040 172.9291 173.3103 175.9222 176.7657 177.8428 179.3198 179.4611 179.5140 181.2985 181.6859 182.6244 182.9926 183.3672 184.4589 185.5201 186.0825 186.7440 187.0025 187.5186 187.6725 188.0368 188.3449 188.8106 189.6416 190.4332 191.0425 191.5492 192.6795 192.9875 194.1661 195.8658 196.3235 197.2195 197.8025 199.1834 199.4373 200.6524 202.5832 203.2055 205.3718 207.2282 216.3227 228.4390 232.1798 247.3100 248.3772 259.1082 444.9711 522.3324 627.0724 632.1564 634.1079 636.2875 636.5544 637.6241 638.9882 640.1241 642.6770 646.1672 646.6057 646.7901 646.9223 651.2838 883.2822 890.6679 903.8659 1199.1331 1202.9783 1204.3998 1206.4935 1209.6303 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 43 S P O O O O O N N N 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 -0.430953 0.754325 -0.314050 -0.348942 -0.347013 -0.288602 -0.484966 0.157102 -0.347720 -0.361747 0.189858 -0.129791 0.078118 0.194408 0.286721 -0.306230 -0.256252 0.509522 0.039443 0.050888 0.040305 -0.236773 -0.246864 -0.253579 0.160636 0.154657 0.095224 0.105697 0.105320 0.112932 0.096417 0.093859 0.108678 0.109326 0.091641 0.076644 0.093884 0.100787 0.102005 0.091678 0.078421 0.088935 0.088711 0.097344 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 S P O O O O O N N N 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 16.4310 14.2457 8.3140 8.3489 8.3470 8.2886 8.4850 6.8429 7.3477 7.3617 5.8101 6.1298 5.9219 5.8056 5.7133 6.3062 6.2563 5.4905 5.9606 5.9491 5.9597 6.2368 6.2469 6.2536 0.8394 0.8453 0.9048 0.8943 0.8947 0.8871 0.9036 0.9061 0.8913 0.8907 0.9084 0.9234 0.9061 0.8992 0.8980 0.9083 0.9216 0.9111 0.9113 0.9027 16.0000 15.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 -0.4310 0.7543 -0.3140 -0.3489 -0.3470 -0.2886 -0.4850 0.1571 -0.3477 -0.3617 0.1899 -0.1298 0.0781 0.1944 0.2867 -0.3062 -0.2563 0.5095 0.0394 0.0509 0.0403 -0.2368 -0.2469 -0.2536 0.1606 0.1547 0.0952 0.1057 0.1053 0.1129 0.0964 0.0939 0.1087 0.1093 0.0916 0.0766 0.0939 0.1008 0.1020 0.0917 0.0784 0.0889 0.0887 0.0973 1.9870 5.4957 2.1671 2.1000 2.1063 2.1312 2.0170 3.4251 3.1383 2.8024 4.1487 3.7588 4.0437 3.8647 4.1724 3.9634 3.9123 4.0867 3.8424 3.8420 3.8376 3.9175 3.9163 3.9208 1.0261 1.0143 1.0218 1.0043 1.0036 0.9914 1.0080 1.0072 0.9965 0.9960 1.0101 1.0105 1.0061 1.0095 1.0095 1.0026 1.0172 1.0129 1.0044 1.0065 1.9870 5.4957 2.1671 2.1000 2.1063 2.1312 2.0170 3.4251 3.1383 2.8024 4.1487 3.7588 4.0437 3.8647 4.1724 3.9634 3.9123 4.0867 3.8424 3.8420 3.8376 3.9175 3.9163 3.9208 1.0261 1.0143 1.0218 1.0043 1.0036 0.9914 1.0080 1.0072 0.9965 0.9960 1.0101 1.0105 1.0061 1.0095 1.0095 1.0026 1.0172 1.0129 1.0044 1.0065 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 1.8223 1.0619 1.1992 1.2208 1.0769 0.8486 0.8341 1.2261 0.8527 1.8629 0.9839 1.1039 1.2752 1.3707 1.6123 1.5962 1.4802 1.5509 1.1829 0.9926 0.9437 0.9411 1.3796 0.9319 0.9960 0.9816 0.9827 0.9675 0.9767 0.9903 0.9683 0.9889 0.9783 0.9554 0.9822 0.9933 0.9789 0.9873 0.9843 0.9847 0.9878 0.9836 0.9921 0.9869 0.9829 0 1 1 2 1 3 1 4 2 14 3 18 4 19 5 17 5 20 6 17 7 9 7 10 7 12 8 10 8 13 9 14 10 15 11 12 11 13 11 17 12 24 13 16 14 15 15 25 16 26 16 27 16 28 18 21 18 29 18 30 19 22 19 31 19 32 20 23 20 33 20 34 21 35 21 36 21 37 22 38 22 39 22 40 23 41 23 42 23 43 -0.019886077 -1825.725541772772 0.92894 -0.64735 0.28159 3.18685 -3.21793 -0.03108 -1.90581 0.66735 -1.23846 1.27045 3.22922