Orca 5.0.2 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s2p1d 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O 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 H H H 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,7.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s19;s19;s19;s20;s20;s21;s22;s22;/rC:.3468,1.1956,.366;.9685,1.8916,2.3973;-3.7578,.8986,-1.6472;3.2334,1.4254,-.5081;3.0529,.0362,.0002;2.6429,1.2298,.8783;2.4238,1.9614,-1.6636;4.643,1.9725,-.5002;2.0683,-.9171,-.5616;1.2534,1.4776,1.2925;1.7973,-2.1219,-.0507;-1.0492,1.3339,.6432;2.4208,-2.6607,1.1997;.7986,-3.031,-.6981;-1.7761,1.8273,-.5996;-1.6531,-.0174,.9425;-2.7022,-.2771,.1447;-2.8746,.8179,-.8152;-1.1042,-.8623,2.0289;-3.5917,-1.4781,.1155;-3.164,-2.4183,-.9723;-3.8591,-2.6698,-2.0742;3.9597,-.4277,.3757;3.3272,1.4431,1.6908;2.9657,1.7788,-2.5935;1.4376,1.5212,-1.7744;2.2959,3.0411,-1.5694;5.1625,1.6991,-1.4206;4.6393,3.0618,-.4318;5.2254,1.5865,.3371;1.5504,-.6241,-1.469;-1.1999,2.0065,1.4897;1.6492,-2.9995,1.894;3.0414,-1.9369,1.7231;3.038,-3.5348,.9797;-.0354,-3.2304,-.019;1.2409,-4.0021,-.9346;.3921,-2.6104,-1.6176;-1.1193,1.8357,-1.4726;-2.1829,2.8326,-.489;-.076,-1.158,1.8071;-1.0749,-.3079,2.969;-1.6861,-1.7687,2.181;-4.6254,-1.1651,-.0465;-3.5591,-1.99,1.0792;-2.2001,-2.8973,-.8286;-3.492,-3.3567,-2.8258;-4.8238,-2.2124,-2.2602; 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 1364 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 164 Dim 1046 ENuc 1904.8416306986 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 1.697e-05 Time for diagonalization 0.398 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.363 sec Total time needed 0.770 sec 8 8 8 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 1 1 1 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,7.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s19;s19;s19;s20;s20;s21;s22;s22;/rC:.3468,1.1956,.366;.9685,1.8916,2.3973;-3.7578,.8986,-1.6472;3.2334,1.4254,-.5081;3.0529,.0362,.0002;2.6429,1.2298,.8783;2.4238,1.9614,-1.6636;4.643,1.9725,-.5002;2.0683,-.9171,-.5616;1.2534,1.4776,1.2925;1.7973,-2.1219,-.0507;-1.0492,1.3339,.6432;2.4208,-2.6607,1.1997;.7986,-3.031,-.6981;-1.7761,1.8273,-.5996;-1.6531,-.0174,.9425;-2.7022,-.2771,.1447;-2.8746,.8179,-.8152;-1.1042,-.8623,2.0289;-3.5917,-1.4781,.1155;-3.164,-2.4183,-.9723;-3.8591,-2.6698,-2.0742;3.9597,-.4277,.3757;3.3272,1.4431,1.6908;2.9657,1.7788,-2.5935;1.4376,1.5212,-1.7744;2.2959,3.0411,-1.5694;5.1625,1.6991,-1.4206;4.6393,3.0618,-.4318;5.2254,1.5865,.3371;1.5504,-.6241,-1.469;-1.1999,2.0065,1.4897;1.6492,-2.9995,1.894;3.0414,-1.9369,1.7231;3.038,-3.5348,.9797;-.0354,-3.2304,-.019;1.2409,-4.0021,-.9346;.3921,-2.6104,-1.6176;-1.1193,1.8357,-1.4726;-2.1829,2.8326,-.489;-.076,-1.158,1.8071;-1.0749,-.3079,2.969;-1.6861,-1.7687,2.181;-4.6254,-1.1651,-.0465;-3.5591,-1.99,1.0792;-2.2001,-2.8973,-.8286;-3.492,-3.3567,-2.8258;-4.8238,-2.2124,-2.2602; 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" 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,7.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s19;s19;s19;s20;s20;s21;s22;s22;/rC:.3468,1.1956,.366;.9685,1.8916,2.3973;-3.7578,.8986,-1.6472;3.2334,1.4254,-.5081;3.0529,.0362,.0002;2.6429,1.2298,.8783;2.4238,1.9614,-1.6636;4.643,1.9725,-.5002;2.0683,-.9171,-.5616;1.2534,1.4776,1.2925;1.7973,-2.1219,-.0507;-1.0492,1.3339,.6432;2.4208,-2.6607,1.1997;.7986,-3.031,-.6981;-1.7761,1.8273,-.5996;-1.6531,-.0174,.9425;-2.7022,-.2771,.1447;-2.8746,.8179,-.8152;-1.1042,-.8623,2.0289;-3.5917,-1.4781,.1155;-3.164,-2.4183,-.9723;-3.8591,-2.6698,-2.0742;3.9597,-.4277,.3757;3.3272,1.4431,1.6908;2.9657,1.7788,-2.5935;1.4376,1.5212,-1.7744;2.2959,3.0411,-1.5694;5.1625,1.6991,-1.4206;4.6393,3.0618,-.4318;5.2254,1.5865,.3371;1.5504,-.6241,-1.469;-1.1999,2.0065,1.4897;1.6492,-2.9995,1.894;3.0414,-1.9369,1.7231;3.038,-3.5348,.9797;-.0354,-3.2304,-.019;1.2409,-4.0021,-.9346;.3921,-2.6104,-1.6176;-1.1193,1.8357,-1.4726;-2.1829,2.8326,-.489;-.076,-1.158,1.8071;-1.0749,-.3079,2.969;-1.6861,-1.7687,2.181;-4.6254,-1.1651,-.0465;-3.5591,-1.99,1.0792;-2.2001,-2.8973,-.8286;-3.492,-3.3567,-2.8258;-4.8238,-2.2124,-2.2602; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O C H 1.5200 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 2890 GEPOL Volume 2206.5547 GEPOL Surface-area 1313.5759 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -965.41277202 1904.84163070 -2870.25440272 -5095.52396673 2225.26956401 -0.03850647 -1926.42897365 961.01620163 2.00457492 82.000127359683 82.000127359683 164.000254719367 -95.147680735971 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -524.7648 -523.1728 -523.0483 -283.4506 -282.2181 -281.5954 -280.5997 -280.2903 -279.9819 -279.9737 -279.9705 -279.7526 -279.7397 -279.7231 -279.7177 -279.4827 -279.2987 -279.2626 -279.1532 -279.1369 -279.1368 -279.1289 -33.7190 -31.7685 -31.1260 -27.3717 -26.9341 -25.1608 -25.0538 -23.9155 -23.3958 -23.0208 -22.2830 -21.9614 -21.7718 -21.4610 -21.2461 -20.2150 -18.9327 -18.3077 -18.1470 -18.0300 -17.1876 -17.0870 -16.3151 -16.1792 -15.7599 -15.7566 -15.4873 -15.4666 -15.0909 -14.8887 -14.7467 -14.5703 -14.4344 -14.2384 -14.1616 -13.8506 -13.7184 -13.6752 -13.3038 -13.2198 -13.0131 -12.8880 -12.8164 -12.7782 -12.7252 -12.5068 -12.4028 -12.3379 -12.2339 -11.9316 -11.8445 -11.3363 -11.1448 -10.8859 -10.6389 -10.0066 -9.8687 -9.6136 -9.3380 -8.5045 0.5877 1.8762 2.3471 2.8610 3.1172 3.4254 3.5773 3.6269 4.0509 4.1746 4.1935 4.5136 4.6400 4.7544 4.8457 5.0681 5.1317 5.2760 5.2954 5.3650 5.4778 5.5710 5.7023 5.8454 5.8961 6.0434 6.0718 6.3029 6.3365 6.4460 6.5520 6.5793 6.6941 6.8316 6.8855 6.9431 6.9935 7.1361 7.2278 7.3451 7.4548 7.7053 7.8287 7.9696 8.0664 8.2455 8.3055 8.4711 8.6992 8.8692 8.9284 9.1006 9.1855 9.3377 9.5278 9.6422 9.7403 9.8757 9.9300 10.1779 10.3129 10.4371 10.5867 10.8037 10.8215 10.9213 11.0308 11.2151 11.3111 11.4525 11.5149 11.7038 11.7391 11.9694 12.1192 12.2511 12.3677 12.4418 12.5050 12.6751 12.7005 12.9168 13.0005 13.0899 13.1423 13.2725 13.3932 13.4855 13.5585 13.7667 13.7978 13.8841 14.0162 14.0439 14.1459 14.2277 14.2991 14.3304 14.5637 14.6341 14.7111 14.8471 14.9200 15.0207 15.0781 15.1960 15.3185 15.3657 15.4668 15.5454 15.5948 15.7272 15.7771 15.8810 15.9830 16.0671 16.1348 16.3015 16.3482 16.4544 16.6554 16.7144 16.9506 17.1101 17.1726 17.3236 17.4127 17.4681 17.5466 17.8450 17.8593 17.9959 18.0498 18.1756 18.2475 18.4591 18.5624 18.6421 18.7726 18.9765 19.0798 19.2284 19.4789 19.5904 19.6773 19.7896 20.0662 20.2397 20.3205 20.5347 20.6224 20.7998 20.9186 21.0621 21.1955 21.4056 21.7475 21.8432 22.1035 22.2430 22.3168 22.6378 22.7784 22.9895 23.2136 23.4323 23.6314 23.7417 23.8908 24.2610 24.4010 24.7328 24.7978 25.0355 25.2293 25.2961 25.5478 25.7316 25.9079 26.1197 26.2879 26.5051 26.7172 26.7707 26.9652 27.1192 27.1743 27.2795 27.4168 27.5794 27.6822 27.7874 28.1636 28.2387 28.4041 28.5488 28.6159 28.6629 28.7856 28.9016 28.9974 29.1387 29.2032 29.5410 29.5591 29.6672 29.9602 29.9919 30.1807 30.3006 30.3802 30.4786 30.5394 30.7220 30.7327 31.0866 31.2036 31.3034 31.5013 31.5613 31.7509 31.8212 32.0411 32.2149 32.2937 32.4823 32.5820 32.7581 32.8465 32.9175 33.0449 33.1667 33.3975 33.4646 33.5254 33.7487 33.8402 33.9386 34.0704 34.1778 34.3038 34.4025 34.6391 34.9410 35.0602 35.1930 35.3614 35.5192 35.5481 35.7178 35.8982 36.0853 36.2752 36.3691 36.4781 36.7034 36.8169 37.0509 37.1088 37.2171 37.4220 37.5959 37.7871 37.9046 38.2468 38.2729 38.3055 38.4971 38.7452 38.8554 39.0732 39.1476 39.2545 39.3794 39.4775 39.6819 39.7068 40.0649 40.2195 40.3811 40.4349 40.6981 40.8650 40.8783 41.0874 41.2263 41.3824 41.5751 41.8392 41.8673 41.9873 42.0072 42.1434 42.3208 42.4111 42.4864 42.8199 42.8641 43.0502 43.1012 43.2470 43.4707 43.5309 43.5633 43.7282 43.7668 43.8783 43.9706 44.1599 44.3355 44.4207 44.4794 44.5963 44.7453 44.9709 45.1563 45.2082 45.2688 45.4055 45.5800 45.7137 45.9244 46.0208 46.0879 46.1991 46.3308 46.3854 46.5735 47.0840 47.1940 47.3351 47.4438 47.7551 47.9016 47.9941 48.0839 48.4995 48.6980 48.8430 48.9637 49.1037 49.2649 49.8805 49.9873 50.0817 50.3801 50.4883 50.6049 50.8594 51.1535 51.4905 51.7010 51.9050 52.0971 52.2457 52.6480 52.8789 53.1435 53.3950 53.5718 53.7539 54.0044 54.2638 54.9946 55.2171 55.4076 55.7375 56.2525 56.3157 56.6883 56.9812 57.1125 57.2915 57.7691 58.2974 58.3306 58.5300 58.7875 58.9760 59.3543 59.5222 59.6907 60.0502 60.1602 60.5195 60.8093 60.9884 61.0690 61.4857 61.6513 61.6596 62.0703 62.1415 62.7384 62.9454 63.3238 63.5538 63.9561 64.1925 64.2268 64.6416 64.8494 65.1519 65.3026 65.8492 66.2356 66.5203 66.8087 67.0744 67.5043 67.7314 68.0072 68.2161 68.5849 69.0063 69.3159 69.8118 70.2657 70.3805 70.7206 70.8374 71.0955 71.1135 71.5494 71.8227 72.0594 72.1385 72.3672 72.7229 72.8265 72.9769 73.1390 73.1706 73.7612 73.8498 74.1377 74.1727 74.4268 74.6492 74.8216 75.0384 75.1571 75.4026 75.4720 75.6526 75.8193 76.0539 76.1405 76.2501 76.4188 76.4833 76.7535 76.8681 77.1535 77.5280 77.6516 77.7829 77.9599 78.2456 78.3846 78.7738 78.8584 78.9317 79.0824 79.2482 79.3977 79.5438 79.7017 79.7662 79.8612 80.0362 80.0983 80.2355 80.4009 80.5883 80.6412 80.9644 81.0135 81.1486 81.3833 81.4546 81.5059 81.5893 81.9356 82.0169 82.0822 82.2380 82.3354 82.5318 82.8701 83.0451 83.1457 83.1979 83.4379 83.5309 83.6746 83.7696 83.9007 84.0775 84.1705 84.2558 84.4534 84.5408 84.6371 84.8576 84.9766 85.0359 85.2823 85.4809 85.6550 85.7139 85.8968 86.0834 86.2012 86.3302 86.5015 86.7656 86.9297 86.9797 87.1278 87.3505 87.4409 87.4811 87.6111 87.6328 87.9245 88.1000 88.2112 88.2809 88.4539 88.7238 88.8019 88.9090 89.0996 89.2149 89.2422 89.4204 89.5094 89.7853 89.8427 90.0866 90.2421 90.3324 90.3978 90.6536 90.8987 90.9817 91.3165 91.5439 91.5599 91.6313 91.7938 91.9092 92.1650 92.3571 92.4521 92.5059 92.6086 92.9599 93.1153 93.2209 93.3622 93.3950 93.7718 93.8020 93.9721 94.1115 94.2477 94.2984 94.4096 94.5893 94.7644 94.8652 95.0072 95.0658 95.2215 95.5043 95.6845 95.7702 95.8961 96.0510 96.0901 96.2819 96.4696 96.5172 96.7938 96.8533 96.9642 97.1348 97.2130 97.4111 97.4896 97.6020 97.8154 97.9341 98.2187 98.3319 98.5893 98.6132 98.7084 99.0943 99.2057 99.3823 99.5694 99.8344 99.8870 99.9695 100.0748 100.3242 100.4341 100.5617 100.7421 100.9195 100.9832 101.0701 101.3570 101.6447 101.8124 101.9665 102.0692 102.1992 102.3953 102.6357 102.7365 102.8868 102.9833 103.1108 103.3137 103.4899 103.6095 103.7528 103.9185 104.0434 104.1691 104.3087 104.7651 104.8203 104.9405 105.0225 105.2476 105.3273 105.7191 105.8630 106.0253 106.1380 106.2612 106.4443 106.8022 106.8901 107.1251 107.4755 107.5013 107.5559 107.7066 107.8853 108.3289 108.3589 108.4636 108.6580 108.8980 108.9910 109.2417 109.4149 109.5555 109.5943 109.7374 109.8016 109.9829 110.2496 110.4136 110.5871 110.6352 110.8227 110.9166 111.0072 111.1678 111.3864 111.5301 111.7411 111.8078 112.0994 112.1944 112.4059 112.4778 112.7034 112.9224 113.0239 113.1095 113.2611 113.4159 113.5055 113.6992 113.7724 114.0153 114.2694 114.4551 114.4668 114.6134 114.8443 115.0090 115.0780 115.1530 115.2838 115.5676 115.6679 115.7390 115.9788 116.0717 116.2321 116.5760 116.5928 116.6822 116.8813 116.9638 117.0357 117.3459 117.3896 117.4999 117.6925 117.7932 117.9075 118.0439 118.2372 118.4098 118.6052 118.7722 118.8712 118.9689 119.0555 119.3238 119.4134 119.6413 119.8272 119.9355 120.1110 120.4502 120.7037 120.8102 121.0095 121.1494 121.2674 121.3924 121.4630 121.5096 121.9511 122.5640 122.7657 122.9690 123.0437 123.1759 123.5060 123.6253 123.8246 123.9348 124.1460 124.3221 124.4785 124.7318 124.8965 124.9845 125.5956 125.9084 126.3560 126.5879 126.6642 127.3072 127.4197 127.4882 127.8319 128.1600 128.3724 128.5353 129.0000 129.0786 129.2657 129.3271 129.4043 129.8079 129.9708 130.1479 130.2369 130.4375 130.5345 130.8843 131.0779 131.2237 131.4984 131.6580 131.7500 131.8299 132.3646 132.6051 132.7591 133.0295 133.2601 133.7301 134.0746 134.2535 134.4291 134.5247 134.5526 134.8080 134.9916 135.0580 135.4553 135.6812 135.8729 136.4039 136.6466 136.8269 137.5066 137.8221 138.0575 138.6012 138.7553 138.8254 138.9909 139.4138 139.9602 140.1751 140.6236 140.7386 140.9935 141.0558 141.2231 141.6139 141.6791 141.8416 142.0210 142.2815 142.4510 142.5548 143.1316 143.3363 143.6503 143.8640 144.0274 144.4647 144.7147 144.8634 144.9413 145.2632 145.5163 145.6399 145.7124 146.1196 146.1687 146.2512 146.3144 146.4562 146.6779 147.0080 147.3071 147.3533 147.7490 147.8913 148.0342 148.3613 148.4612 148.7573 148.8895 149.2182 149.5527 149.8046 149.8561 150.1271 150.2204 150.4144 150.5165 150.6038 150.7290 150.8506 150.9929 151.3020 151.4533 151.5376 151.6129 151.9783 152.2135 152.5518 152.7841 152.8877 153.0343 153.6633 153.8560 154.2071 154.4256 154.6941 155.2857 155.5646 155.6823 156.0864 156.7201 157.0381 157.1258 157.5384 157.7445 158.0199 158.1499 158.4297 158.6234 158.8217 158.9299 159.1378 159.4120 159.9063 160.0788 160.3705 160.8717 161.2860 161.3232 161.6761 162.0019 162.4859 163.4030 165.8969 167.6028 168.9117 171.2603 172.5572 173.2971 174.8892 175.9988 176.8061 177.0343 177.7553 179.8427 182.1106 182.3170 185.3750 186.6638 188.0995 188.2771 188.7378 194.4307 194.7819 195.3048 195.8366 196.5738 198.9759 206.2371 209.0602 614.0884 623.2030 626.2860 627.8378 633.4466 633.6764 637.9605 638.5890 640.2744 641.2621 642.8553 643.7296 645.3221 645.4671 646.3062 647.9233 649.9643 650.7946 651.6677 1199.0932 1199.5200 1214.4401 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 O 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 H H H -0.267040 -0.505310 -0.484989 0.137374 -0.034758 -0.125907 -0.280266 -0.267634 -0.241595 0.426137 -0.046657 0.226221 -0.259659 -0.257356 -0.148832 -0.040556 -0.070635 0.317282 -0.260609 -0.080407 -0.203728 -0.285704 0.112647 0.092746 0.099546 0.079192 0.104646 0.095239 0.096417 0.089524 0.126261 0.113770 0.092860 0.092190 0.110876 0.092483 0.110116 0.093897 0.106117 0.104057 0.100294 0.126312 0.110514 0.099249 0.109790 0.151321 0.131180 0.113383 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 O 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 H H H 8.2670 8.5053 8.4850 5.8626 6.0348 6.1259 6.2803 6.2676 6.2416 5.5739 6.0467 5.7738 6.2597 6.2574 6.1488 6.0406 6.0706 5.6827 6.2606 6.0804 6.2037 6.2857 0.8874 0.9073 0.9005 0.9208 0.8954 0.9048 0.9036 0.9105 0.8737 0.8862 0.9071 0.9078 0.8891 0.9075 0.8899 0.9061 0.8939 0.8959 0.8997 0.8737 0.8895 0.9008 0.8902 0.8487 0.8688 0.8866 8.0000 8.0000 8.0000 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 1.0000 1.0000 1.0000 -0.2670 -0.5053 -0.4850 0.1374 -0.0348 -0.1259 -0.2803 -0.2676 -0.2416 0.4261 -0.0467 0.2262 -0.2597 -0.2574 -0.1488 -0.0406 -0.0706 0.3173 -0.2606 -0.0804 -0.2037 -0.2857 0.1126 0.0927 0.0995 0.0792 0.1046 0.0952 0.0964 0.0895 0.1263 0.1138 0.0929 0.0922 0.1109 0.0925 0.1101 0.0939 0.1061 0.1041 0.1003 0.1263 0.1105 0.0992 0.1098 0.1513 0.1312 0.1134 2.1068 1.9911 2.0086 3.7652 3.7729 3.8816 3.8972 3.8978 3.8119 4.1102 3.7120 3.7451 3.9297 3.9284 3.9443 3.7240 3.4187 4.0464 3.9393 3.8381 3.7795 3.9588 1.0018 1.0280 1.0005 1.0131 0.9993 1.0019 1.0019 1.0049 1.0016 1.0304 0.9975 1.0060 0.9974 0.9914 0.9984 1.0052 1.0239 1.0228 0.9948 1.0064 1.0048 1.0184 1.0088 1.0024 1.0032 1.0124 2.1068 1.9911 2.0086 3.7652 3.7729 3.8816 3.8972 3.8978 3.8119 4.1102 3.7120 3.7451 3.9297 3.9284 3.9443 3.7240 3.4187 4.0464 3.9393 3.8381 3.7795 3.9588 1.0018 1.0280 1.0005 1.0131 0.9993 1.0019 1.0019 1.0049 1.0016 1.0304 0.9975 1.0060 0.9974 0.9914 0.9984 1.0052 1.0239 1.0228 0.9948 1.0064 1.0048 1.0184 1.0088 1.0024 1.0032 1.0124 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 1.1777 0.8078 1.8208 1.9633 0.9480 0.9240 0.9219 0.9285 0.8626 0.9497 1.0074 1.0381 1.0150 0.9925 0.9979 0.9914 0.9946 0.9925 0.9855 1.8300 0.9913 0.9590 0.9641 0.9361 0.9797 0.9658 0.9816 1.0054 0.9853 0.9812 0.9816 1.0045 1.0230 0.9795 0.9728 1.6305 0.9455 1.0088 0.8934 0.9620 0.9886 1.0034 0.9029 1.0091 1.0166 1.9061 0.9735 0.9991 1.0018 0 9 0 11 1 9 2 17 3 4 3 5 3 6 3 7 4 5 4 8 4 22 5 9 5 23 6 24 6 25 6 26 7 27 7 28 7 29 8 10 8 30 10 12 10 13 11 14 11 15 11 31 12 32 12 33 12 34 13 35 13 36 13 37 14 17 14 38 14 39 15 16 15 18 16 17 16 19 18 40 18 41 18 42 19 20 19 43 19 44 20 21 20 45 21 46 21 47 -0.027338576 -965.440110596893 12.50282 -10.77010 1.73273 -12.34433 11.32447 -1.01986 -3.02767 3.54512 0.51745 2.07611 5.27704