Orca 4.2.1 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 43 44 45 46 47 O O N N 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 H H H H 1 1 2 2 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 4 4 4 4 314.2328999999998 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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 Number of auxiliary basis functions 1478 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 180 Dim 1097 ENuc 2132.5559299655 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 LIBINT 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 6.332e-06 Time for diagonalization 0.497 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.384 sec Total time needed 0.886 sec 8 8 7 7 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 1 1 1 1 314.2328999999998 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 cpcm smd true smdsolvent "WATER" 314.2328999999998 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Epsilon 78.3550 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES 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! ( 0.5s) GEPOL surface points 1769 GEPOL Volume 2464.2753 GEPOL Surface-area 1262.2738 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.8s -1090.77546292 2132.55592997 -3223.33139288 -5717.64123300 2494.30984012 -0.03290852 -2176.78387775 1086.00841483 2.00438951 89.999934345607 89.999934345607 179.999868691215 -106.813251866297 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 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -524.7180 -523.5519 -395.0397 -393.4054 -392.5037 -282.6956 -281.6323 -281.6210 -281.3568 -281.0423 -280.0806 -280.0746 -279.9794 -279.8512 -279.8409 -279.7896 -279.7293 -279.6898 -279.6886 -279.6742 -279.6720 -279.6414 -279.0914 -279.0694 -279.0077 -33.5959 -32.8061 -31.3738 -28.2548 -27.1300 -26.6593 -26.3392 -25.5508 -24.5877 -23.8575 -23.5944 -23.4593 -22.5613 -21.7543 -21.6254 -21.3177 -20.5751 -20.2048 -20.0536 -19.4056 -19.1412 -18.8060 -18.3692 -17.6330 -17.5769 -17.2283 -17.1875 -16.3080 -16.0410 -15.9133 -15.7129 -15.3403 -15.0226 -14.8366 -14.6894 -14.6516 -14.3493 -14.3261 -14.2366 -14.1483 -14.0471 -13.7754 -13.3278 -13.1050 -13.0874 -12.9249 -12.8218 -12.6256 -12.3198 -12.2842 -12.1158 -11.8957 -11.8030 -11.5783 -11.4704 -11.3638 -11.2353 -11.0080 -10.7625 -10.4129 -10.0139 -9.7862 -9.5283 -9.3788 -8.1852 0.9698 1.4705 1.7327 1.9253 2.7276 3.1773 3.2979 3.7217 3.9049 3.9991 4.1577 4.3890 4.4890 4.5772 4.6984 4.9048 4.9778 5.1524 5.1987 5.3801 5.4232 5.5029 5.5496 5.6453 5.7305 5.8312 5.8718 6.0087 6.0624 6.2054 6.3103 6.5332 6.6044 6.7674 6.8247 6.8853 6.9405 7.0554 7.2042 7.3433 7.4949 7.6427 7.6964 7.9003 7.9564 8.0356 8.1237 8.2503 8.2847 8.4188 8.5179 8.5989 8.7537 8.8919 8.9150 9.0545 9.1756 9.3308 9.4158 9.6904 9.7009 9.8662 9.9113 10.0408 10.1165 10.2227 10.4823 10.5813 10.6865 10.7186 10.8359 10.8780 11.1198 11.2235 11.3172 11.4855 11.5266 11.5597 11.6743 11.8054 11.8719 11.9653 12.1579 12.2692 12.3297 12.3892 12.5144 12.5829 12.6844 12.7939 12.8571 13.0558 13.1886 13.3450 13.5330 13.6179 13.6514 13.7288 13.8350 13.9183 13.9601 14.0156 14.1088 14.2130 14.3831 14.4598 14.5023 14.5962 14.6701 14.7323 14.8061 14.8282 15.0144 15.1590 15.2113 15.3365 15.3827 15.4991 15.5520 15.5998 15.7865 15.8876 15.9233 16.0458 16.1141 16.3375 16.3798 16.4808 16.5590 16.6383 16.8161 16.9504 17.0367 17.2641 17.4166 17.4731 17.6714 17.7748 17.9479 18.0755 18.2398 18.4043 18.5469 18.6198 18.7090 19.0047 19.1739 19.2328 19.3390 19.3827 19.6064 19.8370 19.8829 20.0304 20.3145 20.3822 20.5313 20.6811 20.7398 20.8423 20.9073 21.0653 21.4219 21.4399 21.5486 21.6577 21.7525 21.8403 21.9427 22.1651 22.1998 22.2529 22.4552 22.5900 22.7118 23.0176 23.0605 23.2081 23.3131 23.4242 23.7116 23.8914 24.2288 24.2324 24.2722 24.5446 24.5715 24.6773 24.8310 24.9689 25.1043 25.1314 25.3925 25.4729 25.6730 25.7358 26.0280 26.0448 26.3909 26.6166 26.6803 26.7713 26.9014 27.1712 27.1907 27.4996 27.7161 27.9025 28.0598 28.1746 28.3939 28.4500 28.5959 28.6072 28.7665 28.8662 29.0215 29.0752 29.1932 29.3604 29.3767 29.5113 29.6370 29.7977 29.9683 30.1520 30.3054 30.3350 30.5960 30.7117 30.8484 30.9570 31.0962 31.2695 31.4818 31.6356 31.8509 31.9316 31.9907 32.2242 32.3931 32.5171 32.5957 32.7809 33.1633 33.2819 33.5220 33.5414 33.6547 33.9074 34.1456 34.3823 34.4355 34.5038 34.6872 34.8219 34.9948 35.0233 35.2910 35.4686 35.6228 35.6348 35.7014 35.8713 36.0637 36.1170 36.2743 36.4102 36.6835 36.8501 36.9223 36.9575 37.0910 37.2093 37.3567 37.6028 37.8695 38.0742 38.2268 38.3252 38.4525 38.6256 38.6754 38.7422 38.8818 38.9362 39.0232 39.2560 39.3124 39.5529 39.6611 39.7354 39.8772 40.0726 40.2190 40.3292 40.5372 40.7221 40.7883 41.0456 41.0712 41.1271 41.3047 41.3582 41.5535 41.6993 42.0064 42.1291 42.2495 42.3984 42.4376 42.7162 42.7939 42.9536 43.0987 43.3398 43.3586 43.4973 43.5592 43.5899 43.7214 43.8576 43.9480 44.0724 44.2635 44.3815 44.5515 44.5991 44.6538 44.8336 44.8641 45.1987 45.2568 45.3057 45.5007 45.9474 46.0244 46.1362 46.2513 46.3080 46.3773 46.6732 46.8823 46.9727 47.0374 47.1412 47.4827 47.5929 47.8118 48.0060 48.0693 48.1973 48.5372 48.5711 48.6262 48.8610 49.1606 49.2839 49.4452 49.6851 49.7947 49.9192 50.1176 50.3652 50.5988 50.9359 51.0502 51.0880 51.5396 51.7363 51.8143 51.9462 51.9997 52.4736 52.8108 52.9360 53.1493 53.3671 53.5612 53.7079 53.9882 54.3251 54.5514 55.0214 55.2380 55.5223 55.6279 56.2278 56.2883 56.5242 56.5842 56.9127 57.0648 57.2535 57.3341 57.5778 57.6930 57.9780 58.2418 58.3081 58.6760 58.9382 59.1358 59.2968 59.4044 59.6403 59.7628 60.0589 60.1884 60.3762 60.6835 61.1861 61.4123 61.5768 61.7143 62.2013 62.3521 62.6634 62.9618 63.0238 63.1276 63.3123 63.3608 63.5036 64.1789 64.3000 64.4164 65.1614 65.2277 65.4581 65.8672 66.1915 66.3203 66.8221 66.9343 67.0469 67.2371 67.4806 67.7107 67.7869 67.8725 68.1594 68.2957 68.9697 69.1348 69.3713 69.6094 69.8723 70.5179 70.8813 71.2575 71.4767 71.9771 72.0247 72.1520 72.5798 72.9375 73.0662 73.3692 73.7539 73.8355 74.1592 74.2162 74.6165 74.7598 75.0241 75.1833 75.3506 75.6065 75.7580 76.0583 76.3172 76.4115 76.6163 76.8492 76.9949 77.1074 77.2603 77.4255 77.4477 77.5894 77.7487 77.9210 78.0008 78.2239 78.6094 78.7088 78.9820 79.1810 79.2304 79.3990 79.4467 79.5741 79.6349 79.8270 79.9686 80.0462 80.2385 80.3482 80.5645 80.9255 81.0502 81.1529 81.3085 81.4140 81.5528 81.6502 81.8964 81.9407 82.1098 82.1315 82.2239 82.3419 82.6236 82.7170 82.8257 82.8980 83.0359 83.1618 83.3582 83.6030 83.6499 83.7173 84.0016 84.0890 84.1963 84.2588 84.4139 84.6191 84.7768 84.8635 85.0488 85.1860 85.2246 85.4299 85.4768 85.6096 85.6515 85.7062 85.8502 85.9536 85.9839 86.2749 86.3724 86.6020 86.6929 86.8661 87.1305 87.1985 87.4458 87.4540 87.6675 87.7800 87.9460 88.1353 88.2885 88.5381 88.6314 88.7023 88.8434 89.0032 89.1436 89.2578 89.3818 89.4760 89.6329 89.7230 89.8314 89.9445 90.0161 90.1619 90.2473 90.4401 90.5911 90.6462 90.7569 90.9536 91.1328 91.2228 91.3447 91.5538 91.6599 91.7720 92.1823 92.3013 92.4705 92.5305 92.6841 92.7020 92.9355 93.0033 93.1225 93.3925 93.5008 93.6674 93.7519 93.8078 93.9079 94.1187 94.3399 94.3912 94.5745 94.6135 94.7131 94.7936 94.8817 94.9380 94.9593 95.3168 95.3711 95.5176 95.6719 95.8301 95.9152 96.0557 96.1084 96.4187 96.5051 96.5597 96.6143 96.9965 97.2378 97.2881 97.3278 97.7396 97.9111 98.0366 98.3373 98.3751 98.5961 98.6497 98.8551 98.9645 99.1672 99.3053 99.3769 99.6818 99.8017 99.8829 100.0124 100.1505 100.2514 100.3739 100.5271 100.7497 101.0980 101.3262 101.4093 101.5836 101.8613 102.0011 102.0504 102.1824 102.3617 102.5468 102.6195 102.7018 102.8430 103.3312 103.4857 103.5233 103.7391 103.7748 104.0052 104.0802 104.1804 104.5142 104.6382 104.6840 104.9487 105.1342 105.1828 105.3921 105.4972 105.6650 105.7526 105.8282 105.9606 105.9826 106.1318 106.2362 106.4619 106.5870 106.6627 106.7854 107.0051 107.1754 107.2463 107.2612 107.4482 107.6532 107.7787 107.9928 108.3350 108.4501 108.5704 108.8489 108.9055 109.0496 109.2227 109.3638 109.4566 109.7766 109.9323 110.0889 110.2783 110.4501 110.5959 110.7399 111.0176 111.2274 111.5765 111.7978 111.9621 112.1842 112.2466 112.4458 112.5892 112.8161 112.9319 113.2617 113.3167 113.3807 113.6004 113.8542 113.9775 114.0345 114.2823 114.3380 114.5287 114.7328 114.8297 114.9675 115.0908 115.2909 115.4735 115.5772 115.6738 115.8806 116.0568 116.1423 116.4092 116.7041 116.8052 116.9719 117.0667 117.2039 117.4024 117.4729 117.5559 117.6745 117.8799 117.8832 118.0525 118.1987 118.3996 118.5615 118.8255 118.9080 119.0099 119.1231 119.2053 119.2763 119.4467 119.6115 119.8349 119.9965 120.1740 120.2865 120.3093 120.4677 120.6707 121.0006 121.1777 121.3962 121.6384 121.7782 121.9217 122.0482 122.1393 122.2791 122.6029 123.1726 123.3639 123.7450 123.8682 124.0180 124.3111 124.6939 124.8544 125.0283 125.1253 125.6301 126.2994 126.6408 126.6956 126.9443 127.3003 127.3629 127.7289 127.8041 128.1702 128.4656 128.6372 128.7620 128.8942 129.1738 129.3899 129.5449 129.5885 129.7430 129.8993 130.0383 130.2902 130.5619 130.6170 130.8006 130.9257 131.1413 131.2094 131.3053 131.6455 131.7570 132.0853 132.1941 132.4455 132.5049 132.6997 132.8179 132.9290 133.0398 133.2120 133.3278 133.9438 134.0358 134.1139 134.1250 134.4750 134.7705 134.8380 135.1723 135.4666 135.5438 135.6704 136.0179 136.0574 136.3202 136.9647 137.0211 137.1838 137.4867 137.8124 137.9322 138.1041 138.4837 138.7808 138.8644 139.1445 139.2369 139.2455 140.0132 140.1934 140.5062 140.7710 140.9015 141.3479 141.5297 141.7114 142.0956 142.1886 142.2819 142.3282 142.8003 143.1855 143.3043 143.7649 143.9015 144.1834 144.2354 144.5351 144.5861 145.0225 145.1472 145.5718 145.6695 145.8410 146.0071 146.5459 146.6132 146.7680 147.3419 147.4166 147.6504 147.9590 148.2923 148.3218 148.4484 148.4753 148.7398 149.1160 149.3680 149.5401 149.8463 149.9388 150.2718 150.5112 150.8238 151.0709 151.1757 151.3570 151.4184 151.5808 151.7734 151.9693 152.1693 152.7431 153.4244 153.5600 153.7302 153.8764 154.7491 154.9454 155.0820 155.4517 155.6954 155.9866 156.0663 156.4873 156.6653 157.4192 157.6220 157.9019 158.3367 158.4370 158.5008 158.6712 158.7598 158.9534 159.1110 159.2874 159.6033 160.3471 160.7036 160.9298 161.4531 161.7240 162.0328 162.4816 163.0865 163.5542 163.6987 165.1175 167.6143 167.7975 168.3327 168.5117 169.1653 170.9117 171.1163 171.7297 173.5842 174.0329 176.2682 176.7959 180.3011 181.1161 183.2864 185.2151 185.4756 186.5266 187.4846 188.2337 189.6661 191.2795 192.1495 194.5527 196.6081 197.3572 204.3490 204.9363 208.2385 208.9673 617.7836 624.7382 627.0494 630.8544 632.8626 633.7321 634.5217 635.0694 635.8861 636.9277 637.2962 637.9118 638.2871 640.9868 647.0338 647.9570 650.1661 651.9374 655.5320 662.0943 879.8683 884.2801 902.8749 1208.0742 1217.9013 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 45 46 47 O O N N 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 H H H H -0.423171 -0.326292 0.127190 -0.358744 -0.396501 0.262107 0.117700 0.040760 -0.376331 -0.363394 -0.334103 0.327829 0.059491 -0.275114 -0.202180 0.088412 0.108689 -0.149205 -0.217966 0.092039 -0.203733 -0.209203 -0.175934 -0.175078 -0.153307 0.129000 0.161556 0.105332 0.107681 0.100339 0.103023 0.102338 0.090093 0.095961 0.094744 0.098807 0.228959 0.183267 0.144402 0.136532 0.164171 0.147836 0.146656 0.146232 0.145860 0.160369 0.160043 0.162837 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 O O N N 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 H H H H 8.4232 8.3263 6.8728 7.3587 7.3965 5.7379 5.8823 5.9592 6.3763 6.3634 6.3341 5.6722 5.9405 6.2751 6.2022 5.9116 5.8913 6.1492 6.2180 5.9080 6.2037 6.2092 6.1759 6.1751 6.1533 0.8710 0.8384 0.8947 0.8923 0.8997 0.8970 0.8977 0.9099 0.9040 0.9053 0.9012 0.7710 0.8167 0.8556 0.8635 0.8358 0.8522 0.8533 0.8538 0.8541 0.8396 0.8400 0.8372 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 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 1.0000 1.0000 -0.4232 -0.3263 0.1272 -0.3587 -0.3965 0.2621 0.1177 0.0408 -0.3763 -0.3634 -0.3341 0.3278 0.0595 -0.2751 -0.2022 0.0884 0.1087 -0.1492 -0.2180 0.0920 -0.2037 -0.2092 -0.1759 -0.1751 -0.1533 0.1290 0.1616 0.1053 0.1077 0.1003 0.1030 0.1023 0.0901 0.0960 0.0947 0.0988 0.2290 0.1833 0.1444 0.1365 0.1642 0.1478 0.1467 0.1462 0.1459 0.1604 0.1600 0.1628 2.0147 2.0512 3.2826 2.8325 3.0479 3.6126 3.9452 3.9633 3.9582 3.9384 3.9133 3.7277 4.0753 4.0463 3.9189 4.0046 3.5752 3.9452 4.0243 3.5340 3.9358 3.9423 3.9139 3.9175 3.8818 0.9968 0.9832 1.0101 1.0038 1.0070 1.0041 1.0178 1.0086 1.0183 1.0058 1.0030 1.0170 0.9950 1.0108 1.0360 0.9939 1.0005 1.0043 1.0049 1.0054 0.9924 0.9925 0.9887 2.0147 2.0512 3.2826 2.8325 3.0479 3.6126 3.9452 3.9633 3.9582 3.9384 3.9133 3.7277 4.0753 4.0463 3.9189 4.0046 3.5752 3.9452 4.0243 3.5340 3.9358 3.9423 3.9139 3.9175 3.8818 0.9968 0.9832 1.0101 1.0038 1.0070 1.0041 1.0178 1.0086 1.0183 1.0058 1.0030 1.0170 0.9950 1.0108 1.0360 0.9939 1.0005 1.0043 1.0049 1.0054 0.9924 0.9925 0.9887 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 1.0080 0.9701 0.9059 1.0088 1.0239 0.8973 1.3167 0.1036 1.6099 1.6115 1.3647 0.8915 0.9299 0.9175 0.9269 0.9490 1.0095 0.9990 0.9971 0.9979 0.9731 0.9900 0.9928 0.9897 0.9929 0.9991 0.9862 1.3483 1.3259 0.9523 1.5101 0.9927 1.4816 0.9647 0.9631 1.3415 1.3968 0.9047 0.9796 0.9657 1.3532 1.3544 1.4557 0.9819 1.4585 0.9813 1.4016 0.9830 1.4023 0.9827 0.9793 0 6 0 36 1 7 1 11 2 3 2 7 2 12 3 12 3 15 4 12 4 15 5 6 5 8 5 9 5 10 6 7 6 25 7 26 8 27 8 28 8 29 9 30 9 31 9 32 10 33 10 34 10 35 11 13 11 14 12 37 13 17 13 38 14 18 14 39 15 40 16 17 16 18 16 19 17 41 18 42 19 20 19 21 20 22 20 43 21 23 21 44 22 24 22 45 23 24 23 46 24 47 -0.024290404 -1090.799753323085 19.65145 -19.69170 -0.04025 6.65207 -5.92594 0.72613 -5.18665 5.66938 0.48273 0.87288 2.21868