Orca 5.0.2 RELEASE 1 2 3 4 5 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s3p2d1f 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 44 F F F O O O N N 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 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 325.17800959999977 AuxInfo=1/0/N:12,13,23,21,22,17,18,11,20,10,19,16,9,15,14,24,1,2,3,8,7,6,5,4/E:(1,2)(4,5)(6,7)(17,18,19)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,14.3,15.3,22.1,23.1/rA:45nFFFOO1O1NNCCCCCC3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s8s9;s10;s10;s4s5s7;s6s8;s15;s16;s16;;s4;s17s19;s18s19;s19;s1s2s3s20;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s7;s8;s17;s18;s20;s20;s21;s22;s23;s23;s23;/rC:-2.2474,-3.7186,.5421;-.7234,-3.9436,-.9669;-.1643,-3.4684,1.0508;.0463,-1.2499,-.6032;.4795,-.5224,1.4948;.6854,2.0768,-1.935;2.0107,-.3299,-.1859;1.2442,2.3645,.238;2.9246,.5755,.4831;4.3884,.185,.242;2.6416,2.0334,.0842;4.7608,.088,-1.2344;4.7336,-1.1089,.969;.8274,-.6755,.3412;.3523,2.2236,-.7608;-1.0878,2.2276,-.3721;-1.986,1.5653,-1.2073;-1.5744,2.8282,.7876;-3.8215,2.0827,.2801;-1.21,-1.7553,-.2061;-3.3279,1.4851,-.8779;-2.9226,2.7603,1.1009;-5.2795,2.0209,.6163;-1.0821,-3.23,.1069;2.7363,.4871,1.5547;4.9844,.9892,.6864;3.2357,2.6898,.7203;2.9389,2.2287,-.944;5.8324,-.0869,-1.3375;4.2565,-.7443,-1.7303;4.5306,.9981,-1.7896;5.7949,-1.3393,.865;4.5138,-1.04,2.0357;4.176,-1.9568,.5677;2.1093,-.423,-1.1876;.8934,2.3364,1.1836;-1.6352,1.0906,-2.114;-.9196,3.3742,1.4554;-1.893,-1.6254,-1.0458;-1.6237,-1.2297,.6551;-4.0034,.9482,-1.533;-3.2799,3.2404,2.0036;-5.4479,2.0987,1.6897;-5.8211,2.8425,.1427;-5.7317,1.0938,.2657; 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 1407 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 182 Dim 1038 ENuc 2266.7542121553 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 6.320e-06 Time for diagonalization 0.374 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.180 sec Total time needed 0.559 sec 9 9 9 8 8 8 7 7 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 1 325.17800959999977 AuxInfo=1/0/N:12,13,23,21,22,17,18,11,20,10,19,16,9,15,14,24,1,2,3,8,7,6,5,4/E:(1,2)(4,5)(6,7)(17,18,19)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,14.3,15.3,22.1,23.1/rA:45nFFFOO1O1NNCCCCCC3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s8s9;s10;s10;s4s5s7;s6s8;s15;s16;s16;;s4;s17s19;s18s19;s19;s1s2s3s20;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s7;s8;s17;s18;s20;s20;s21;s22;s23;s23;s23;/rC:-2.2474,-3.7186,.5421;-.7234,-3.9436,-.9669;-.1643,-3.4684,1.0508;.0463,-1.2499,-.6032;.4795,-.5224,1.4948;.6854,2.0768,-1.935;2.0107,-.3299,-.1859;1.2442,2.3645,.238;2.9246,.5755,.4831;4.3884,.185,.242;2.6416,2.0334,.0842;4.7608,.088,-1.2344;4.7336,-1.1089,.969;.8274,-.6755,.3412;.3523,2.2236,-.7608;-1.0878,2.2276,-.3721;-1.986,1.5653,-1.2073;-1.5744,2.8282,.7876;-3.8215,2.0827,.2801;-1.21,-1.7553,-.2061;-3.3279,1.4851,-.8779;-2.9226,2.7603,1.1009;-5.2795,2.0209,.6163;-1.0821,-3.23,.1069;2.7363,.4871,1.5547;4.9844,.9892,.6864;3.2357,2.6898,.7203;2.9389,2.2287,-.944;5.8324,-.0869,-1.3375;4.2565,-.7443,-1.7303;4.5306,.9981,-1.7896;5.7949,-1.3393,.865;4.5138,-1.04,2.0357;4.176,-1.9568,.5677;2.1093,-.423,-1.1876;.8934,2.3364,1.1836;-1.6352,1.0906,-2.114;-.9196,3.3742,1.4554;-1.893,-1.6254,-1.0458;-1.6237,-1.2297,.6551;-4.0034,.9482,-1.533;-3.2799,3.2404,2.0036;-5.4479,2.0987,1.6897;-5.8211,2.8425,.1427;-5.7317,1.0938,.2657; 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" 325.17800959999977 AuxInfo=1/0/N:12,13,23,21,22,17,18,11,20,10,19,16,9,15,14,24,1,2,3,8,7,6,5,4/E:(1,2)(4,5)(6,7)(17,18,19)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,14.3,15.3,22.1,23.1/rA:45nFFFOO1O1NNCCCCCC3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s8s9;s10;s10;s4s5s7;s6s8;s15;s16;s16;;s4;s17s19;s18s19;s19;s1s2s3s20;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s7;s8;s17;s18;s20;s20;s21;s22;s23;s23;s23;/rC:-2.2474,-3.7186,.5421;-.7234,-3.9436,-.9669;-.1643,-3.4684,1.0508;.0463,-1.2499,-.6032;.4795,-.5224,1.4948;.6854,2.0768,-1.935;2.0107,-.3299,-.1859;1.2442,2.3645,.238;2.9246,.5755,.4831;4.3884,.185,.242;2.6416,2.0334,.0842;4.7608,.088,-1.2344;4.7336,-1.1089,.969;.8274,-.6755,.3412;.3523,2.2236,-.7608;-1.0878,2.2276,-.3721;-1.986,1.5653,-1.2073;-1.5744,2.8282,.7876;-3.8215,2.0827,.2801;-1.21,-1.7553,-.2061;-3.3279,1.4851,-.8779;-2.9226,2.7603,1.1009;-5.2795,2.0209,.6163;-1.0821,-3.23,.1069;2.7363,.4871,1.5547;4.9844,.9892,.6864;3.2357,2.6898,.7203;2.9389,2.2287,-.944;5.8324,-.0869,-1.3375;4.2565,-.7443,-1.7303;4.5306,.9981,-1.7896;5.7949,-1.3393,.865;4.5138,-1.04,2.0357;4.176,-1.9568,.5677;2.1093,-.423,-1.1876;.8934,2.3364,1.1836;-1.6352,1.0906,-2.114;-.9196,3.3742,1.4554;-1.893,-1.6254,-1.0458;-1.6237,-1.2297,.6551;-4.0034,.9482,-1.533;-3.2799,3.2404,2.0036;-5.4479,2.0987,1.6897;-5.8211,2.8425,.1427;-5.7317,1.0938,.2657; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM F O N C H 1.7300 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 2656 GEPOL Volume 2251.0053 GEPOL Surface-area 1310.0662 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.7s -1257.31127446 2266.75421216 -3524.06548662 -6229.41743297 2705.35194636 -0.04635717 -2509.50254304 1252.19126857 2.00408884 90.999959136686 90.999959136686 181.999918273372 -115.099136969146 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -675.5310 -675.4916 -675.4574 -524.9903 -522.9529 -522.6230 -393.2106 -393.1796 -286.5624 -284.0667 -282.7262 -281.7434 -280.7016 -280.4403 -280.1333 -280.0862 -279.9554 -279.8651 -279.6973 -279.6898 -279.6658 -279.2839 -279.0694 -279.0175 -39.3126 -36.8220 -36.7486 -33.9754 -31.7740 -31.3209 -29.0931 -28.3725 -26.8750 -25.3994 -24.5982 -24.5190 -23.6392 -23.2541 -22.1625 -21.7844 -21.6239 -20.8287 -19.8246 -19.6574 -19.3894 -19.3641 -19.2907 -18.8947 -18.5925 -18.2524 -17.8482 -17.7327 -16.6739 -16.2455 -16.0353 -15.9397 -15.8788 -15.6531 -15.4492 -15.3003 -15.0582 -14.9846 -14.8042 -14.7305 -14.6765 -14.4257 -14.3493 -14.2157 -14.1927 -14.1567 -13.9463 -13.7654 -13.6169 -13.0694 -12.9425 -12.8543 -12.7782 -12.4620 -12.4130 -12.1468 -11.7949 -11.7320 -11.4969 -11.4042 -11.3364 -10.8819 -10.4274 -10.1539 -9.4859 -9.3569 -9.0421 0.8311 1.5833 3.0883 3.1854 3.4930 3.5860 3.8193 3.9646 4.0853 4.2415 4.3723 4.5511 4.8847 4.9603 5.0937 5.1710 5.3046 5.3556 5.4953 5.7909 5.8917 5.9714 6.0307 6.1091 6.1457 6.3011 6.3367 6.3707 6.5739 6.5997 6.7848 6.9549 7.0863 7.1624 7.4407 7.5664 7.6454 7.7210 7.7576 7.9641 8.0332 8.1748 8.4538 8.4909 8.6363 8.6965 8.9934 9.0906 9.1512 9.2204 9.3362 9.3914 9.4781 9.6028 9.8092 9.8641 10.0252 10.1639 10.2546 10.4375 10.5259 10.7048 10.8903 11.0220 11.1934 11.3278 11.4782 11.6018 11.7325 11.7770 11.9273 12.1132 12.1934 12.2951 12.3653 12.5662 12.6453 12.8122 12.9201 13.0237 13.0748 13.1498 13.2061 13.3729 13.4889 13.5867 13.6767 13.8226 13.8399 14.1127 14.2348 14.2597 14.3253 14.3776 14.4545 14.6136 14.6851 14.8809 14.9326 15.0131 15.1359 15.2950 15.4131 15.4892 15.5185 15.6621 15.7936 15.8489 15.9647 16.0906 16.3054 16.4027 16.5061 16.5655 16.6558 16.7718 16.8926 17.0637 17.3293 17.4890 17.5877 17.7181 17.9054 18.0943 18.3111 18.3342 18.3982 18.6286 18.7793 19.0594 19.1310 19.2255 19.3990 19.6067 19.8464 19.9813 20.2117 20.2635 20.4605 20.4775 20.6545 20.8707 21.0350 21.0854 21.3882 21.4563 21.5976 21.8007 21.9700 22.0716 22.2451 22.4156 22.6184 22.6820 22.8156 22.9180 23.0867 23.2445 23.3844 23.5966 23.6989 23.9339 24.1316 24.2820 24.2980 24.7229 24.7404 24.8955 24.9115 25.0886 25.2822 25.4189 25.5967 25.6750 26.0056 26.1212 26.1908 26.3537 26.5039 26.6710 26.7937 26.9305 27.0925 27.3070 27.6006 27.7932 27.9422 28.1356 28.2207 28.2950 28.5478 28.7161 28.7626 28.7925 28.8926 29.0165 29.2385 29.3242 29.4791 29.8485 29.9010 30.1369 30.1400 30.3448 30.4879 30.5679 30.7872 30.8466 30.9681 31.2063 31.2879 31.5811 31.7987 31.9243 32.1097 32.1804 32.3490 32.5737 32.6018 32.8286 33.2198 33.2875 33.3563 33.6020 33.8072 33.8880 34.0232 34.3527 34.4527 34.5832 34.6519 34.8825 35.1344 35.1735 35.2340 35.3209 35.4607 35.6829 35.7813 36.1257 36.1821 36.4162 36.5380 36.7921 36.8396 36.9851 37.1328 37.3655 37.5469 37.6650 38.0091 38.1859 38.3648 38.7722 38.8497 38.8967 39.1070 39.3350 39.4725 39.7325 39.8339 39.9533 40.1362 40.1796 40.2569 40.4780 40.6623 40.8002 40.9417 41.0445 41.1681 41.2599 41.5849 41.6366 41.8830 41.9496 42.1386 42.4318 42.4957 42.7126 42.8479 42.8728 43.1573 43.2636 43.4346 43.5686 43.7015 43.7501 43.8289 43.9749 44.1450 44.3439 44.4288 44.5180 44.8852 45.0547 45.0904 45.3121 45.4829 45.7192 45.8051 46.0019 46.0447 46.1816 46.3420 46.5348 46.7657 46.9595 47.1768 47.3085 47.6911 47.8984 48.0028 48.2445 48.3203 48.5485 48.6957 48.9331 49.0488 49.2732 49.6811 49.8189 50.1627 50.3751 50.8306 51.0040 51.1071 51.5984 51.6873 52.0297 52.1926 52.4666 52.5730 52.8923 53.3255 53.4360 53.7054 53.7838 54.1034 54.2564 54.5094 54.8889 54.9066 55.3247 55.6430 55.9080 56.1560 56.2168 56.3994 56.7609 56.9859 57.2771 57.5834 57.7032 57.7551 58.1351 58.3229 58.5144 58.7678 59.0258 59.1464 59.4202 59.8095 59.9672 60.2544 60.3331 60.4739 60.7773 61.2597 61.6892 61.9518 62.2588 62.3914 62.6191 62.8942 63.1704 63.4382 63.7488 63.9275 64.3173 64.6470 64.8277 64.9909 65.1900 65.4754 65.5598 65.8056 66.2886 66.4428 66.6315 66.7790 67.0961 67.3376 67.4147 67.5454 67.7465 68.1234 69.1307 69.4202 69.6467 69.7489 70.2189 70.3161 70.5089 70.8825 71.0504 71.2656 71.4076 71.6344 71.8336 72.1343 72.3555 72.4660 72.6636 72.7326 72.9052 73.4239 73.7279 73.8983 74.0157 74.2744 74.4236 74.6692 75.0047 75.0242 75.6794 75.9347 76.0516 76.2783 76.4225 76.5401 77.2671 77.4594 77.7116 77.9090 77.9282 78.0549 78.3021 78.4275 78.6071 78.7501 78.8517 79.0234 79.3427 79.5167 79.6265 79.7777 79.9356 80.1906 80.3015 80.3129 80.3985 80.5819 80.8764 81.0001 81.1200 81.2904 81.5072 81.7238 81.8587 81.9656 82.0767 82.3409 82.5834 82.6871 82.9918 83.1966 83.2188 83.4890 83.6769 83.7499 83.8152 84.0506 84.3365 84.4339 84.6003 84.6551 84.7172 85.0302 85.2013 85.3185 85.4797 85.5523 85.7086 85.8291 86.0162 86.0516 86.1135 86.2340 86.3274 86.4848 86.6797 86.7235 86.8612 87.0782 87.2761 87.3896 87.5976 87.8318 87.9565 88.0115 88.1311 88.5531 88.5626 88.7819 88.8126 88.9752 89.0852 89.1468 89.3824 89.4777 89.5354 89.7428 89.8708 90.0007 90.0145 90.1737 90.3509 90.4233 90.6070 90.8521 91.0277 91.0871 91.3884 91.4444 91.7825 91.8433 91.9862 92.3039 92.4395 92.5628 92.7025 92.7382 93.1193 93.1939 93.3160 93.3648 93.8021 93.8631 94.0615 94.3611 94.4586 94.7050 94.7760 94.8617 95.3054 95.3970 95.4108 95.5561 95.8074 95.9515 96.0086 96.0903 96.3608 96.4195 96.7254 96.8703 96.9291 97.3774 97.5129 97.6358 97.9197 98.0798 98.2562 98.3094 98.5809 98.6788 98.8466 98.9664 99.0604 99.1289 99.3231 99.5616 99.6049 99.6761 99.7970 99.9949 100.1475 100.3439 100.6532 100.7536 100.8285 101.0289 101.2425 101.3769 101.5062 101.7852 101.8876 102.0734 102.3212 102.4605 102.4851 102.9434 103.0879 103.2330 103.3107 103.5035 103.6751 103.9055 104.1749 104.4078 104.6612 104.7447 104.8496 105.1024 105.2154 105.3893 105.5128 105.6749 105.9402 106.1815 106.3708 106.4955 106.7297 106.8659 107.0627 107.2390 107.2976 107.7252 107.7981 107.9724 108.2124 108.5467 108.7634 108.8161 108.9413 109.1170 109.3147 109.3601 109.4431 109.6133 109.6529 109.9503 110.0631 110.3006 110.4635 110.4803 110.5614 110.7754 110.8307 111.0317 111.2183 111.5353 111.6563 111.7830 111.9571 111.9693 112.2303 112.3557 112.4991 112.7964 113.0190 113.3370 113.4925 113.5847 113.8623 113.9826 114.2012 114.3154 114.6212 114.6312 114.8452 114.9432 115.2156 115.3539 115.6390 115.6671 115.7485 116.1379 116.3046 116.6190 116.8109 116.8891 117.1657 117.4890 117.5131 117.6420 117.7025 117.8815 117.9624 118.1194 118.2267 118.3588 118.6922 118.9955 119.1259 119.3741 119.5116 119.5946 119.8221 119.9179 120.1484 120.3494 120.5220 120.5758 120.7937 121.1977 121.3634 121.4176 121.6375 122.1093 122.2869 122.6612 122.7581 122.8732 123.2925 123.5137 123.7877 124.2176 124.5141 124.7970 125.0893 125.4052 125.4567 125.7572 126.0738 126.3833 126.7374 127.1118 127.3247 127.5259 127.8441 128.0161 128.1993 128.6752 128.9717 129.0375 129.1406 129.6972 129.7357 129.9273 130.4858 130.6913 131.1678 131.3686 131.4869 132.0544 132.2135 132.3948 132.4615 132.6939 132.7638 132.8656 133.2980 133.6578 133.7037 133.7983 133.9230 134.0227 134.3126 134.5981 134.7827 134.8615 135.5718 135.7712 135.9481 136.2631 136.4535 136.8392 136.9890 137.2250 137.6805 137.9208 138.0023 138.6656 138.7512 139.1604 139.8214 140.0087 140.1585 140.8632 141.0373 141.3774 141.4293 141.5993 142.3094 142.5022 142.7058 143.0090 143.1279 143.7489 143.9379 144.3575 144.7369 144.8012 145.3633 145.4333 145.6364 145.7076 145.9844 146.2658 146.5793 146.6784 146.8792 147.0056 147.2005 147.4344 147.6833 148.0490 148.3993 148.6392 148.6818 148.8870 149.1521 149.3411 149.5767 149.7649 149.9063 149.9687 150.1177 150.2134 150.3999 150.8085 151.0400 151.4026 151.4750 151.7374 151.8049 152.1701 152.6501 153.0035 153.2431 153.4216 153.9795 154.0993 154.4617 154.7675 154.8556 155.3676 155.5556 155.7279 156.6064 156.7847 157.1495 157.3577 157.4413 157.7540 157.7988 158.1757 158.2666 158.4897 158.8743 159.0763 159.5668 159.8748 160.6180 160.8688 161.2268 161.3209 161.6685 162.2440 163.0267 163.9747 164.8453 165.3629 167.3201 168.1282 168.5115 169.9757 170.3554 172.6058 173.2572 173.7459 174.4325 176.6337 177.0140 178.0681 178.3181 178.7532 179.9993 181.6735 183.0838 183.5467 184.7033 185.5743 187.0057 187.4034 188.4693 188.5659 188.8099 188.9448 188.9824 189.0181 189.1159 189.1669 189.2848 189.6462 191.8827 192.2895 192.5801 192.9079 193.8538 194.0324 194.6231 194.9596 195.9079 196.3152 196.7142 198.6955 200.0515 202.9832 203.2289 203.3340 205.1745 206.8205 207.5474 210.0572 210.2153 227.8661 228.4262 228.6193 232.7959 233.0205 235.0521 238.8094 241.1341 241.5231 244.3414 245.5712 247.0496 247.2888 250.1956 250.4323 620.2961 622.9260 631.9671 634.7645 634.9261 636.4082 636.5970 637.7340 639.9083 642.5133 644.3165 645.9173 646.1079 646.4528 649.6104 659.2817 900.1873 904.8322 1199.7970 1202.8728 1210.5579 1558.3688 1559.4036 1560.9956 -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 44 F F F O O O N N 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 -0.180189 -0.183903 -0.181059 -0.324396 -0.523132 -0.558255 -0.237024 -0.188619 0.155039 0.042124 -0.091710 -0.312141 -0.305133 0.476678 0.415782 0.020008 -0.215494 -0.189298 -0.001808 -0.017784 -0.161401 -0.154340 -0.202272 0.499699 0.100114 0.042545 0.112703 0.108377 0.098157 0.082483 0.098961 0.098033 0.092357 0.082732 0.177664 0.179834 0.143025 0.142224 0.144097 0.124492 0.144203 0.145846 0.097065 0.105699 0.098018 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 F F F O O O N N 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 9.1802 9.1839 9.1811 8.3244 8.5231 8.5583 7.2370 7.1886 5.8450 5.9579 6.0917 6.3121 6.3051 5.5233 5.5842 5.9800 6.2155 6.1893 6.0018 6.0178 6.1614 6.1543 6.2023 5.5003 0.8999 0.9575 0.8873 0.8916 0.9018 0.9175 0.9010 0.9020 0.9076 0.9173 0.8223 0.8202 0.8570 0.8578 0.8559 0.8755 0.8558 0.8542 0.9029 0.8943 0.9020 9.0000 9.0000 9.0000 8.0000 8.0000 8.0000 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 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 -0.1802 -0.1839 -0.1811 -0.3244 -0.5231 -0.5583 -0.2370 -0.1886 0.1550 0.0421 -0.0917 -0.3121 -0.3051 0.4767 0.4158 0.0200 -0.2155 -0.1893 -0.0018 -0.0178 -0.1614 -0.1543 -0.2023 0.4997 0.1001 0.0425 0.1127 0.1084 0.0982 0.0825 0.0990 0.0980 0.0924 0.0827 0.1777 0.1798 0.1430 0.1422 0.1441 0.1245 0.1442 0.1458 0.0971 0.1057 0.0980 1.1260 1.1169 1.1173 2.0594 1.9772 1.9423 3.2218 3.1926 3.8081 3.8917 3.9010 3.9438 3.9271 4.3652 4.1120 3.5009 3.9699 4.0189 3.7405 3.8630 3.9170 3.9148 3.8996 4.4522 1.0289 1.0159 1.0120 1.0280 1.0037 1.0036 1.0047 1.0042 1.0041 1.0092 1.0219 1.0076 1.0271 1.0102 1.0021 1.0235 1.0008 0.9988 1.0023 0.9940 1.0010 1.1260 1.1169 1.1173 2.0594 1.9772 1.9423 3.2218 3.1926 3.8081 3.8917 3.9010 3.9438 3.9271 4.3652 4.1120 3.5009 3.9699 4.0189 3.7405 3.8630 3.9170 3.9148 3.8996 4.4522 1.0289 1.0159 1.0120 1.0280 1.0037 1.0036 1.0047 1.0042 1.0041 1.0092 1.0219 1.0076 1.0271 1.0102 1.0021 1.0235 1.0008 0.9988 1.0023 0.9940 1.0010 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 1.1276 1.1237 1.1200 1.1050 0.8949 1.8221 1.8336 0.8633 1.3105 0.9551 0.8845 1.2905 0.9598 0.9574 0.9398 0.9933 0.9400 0.9362 1.0091 0.9938 1.0105 0.9943 0.9865 0.9919 0.9992 0.9947 0.9885 0.9467 1.3175 1.3620 1.4721 0.9928 1.4778 0.9861 1.3649 1.3657 0.9566 1.0066 0.9580 0.9749 0.9974 0.9896 0.9951 0.9692 0.9937 0 23 1 23 2 23 3 13 3 19 4 13 5 14 6 8 6 13 6 34 7 10 7 14 7 35 8 9 8 10 8 24 9 11 9 12 9 25 10 26 10 27 11 28 11 29 11 30 12 31 12 32 12 33 14 15 15 16 15 17 16 20 16 36 17 21 17 37 18 20 18 21 18 22 19 23 19 38 19 39 20 40 21 41 22 42 22 43 22 44 -0.024337512 -1257.335611974738 17.56081 -17.48411 0.07671 25.41978 -24.26767 1.15211 1.30206 -0.42162 0.88044 1.45204 3.69079