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 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 H H 1 1 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 3 3 248.19139999999987 AuxInfo=1/0/N:20,10,11,9,15,19,5,12,6,4,8,13,18,16,7,3,14,17,2,1/E:(2,3)/CRV:1.2,6.2,8.3,12.3,14.3,17.3,18.3,19.1/rA:48nOO1CCCCCCCCCC3C3C3CC3C3CC2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s7;s7;s8;s12;s13;s14;s14;s1s2s16;s1;s18;s19;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;s15;s15;s16;s18;s18;s20;/rC:4.8059,-2.4543,-.4788;3.8378,-3.4537,1.2701;-2.6745,.2669,-.8777;-3.3449,1.4673,-1.5531;-4.0271,2.4622,-.6205;-4.6297,3.6346,-1.3859;-5.4064,4.6363,-.5309;-1.5227,.721,.037;-3.6784,-.6119,-.1401;-4.5233,5.3074,.5153;-6.0668,5.686,-1.4171;-.6772,-.4054,.5244;.5913,-.5932,.1424;1.4648,-1.6725,.5924;.9063,-2.66,1.5655;2.7151,-1.6884,.0779;3.7888,-2.6277,.385;5.9577,-3.2741,-.3105;6.7668,-2.8543,.8263;7.4601,-2.5007,1.7418;-2.2307,-.3344,-1.6791;-2.5917,1.998,-2.1457;-4.0813,1.0916,-2.2716;-4.8168,1.9635,-.0489;-3.3067,2.8329,.1135;-5.2995,3.2419,-2.1593;-3.833,4.1666,-1.9205;-6.1984,4.088,-.0066;-1.9398,1.2472,.9022;-.8987,1.4393,-.502;-4.0864,-.1111,.7401;-4.5167,-.8744,-.7884;-3.2282,-1.5467,.1972;-3.692,5.837,.042;-4.0992,4.5929,1.2218;-5.0882,6.0388,1.0964;-5.3174,6.265,-1.9628;-6.7296,5.2286,-2.1543;-6.6619,6.3892,-.8314;-1.1418,-1.0977,1.2196;1.0315,.1165,-.5528;1.5741,-3.4871,1.7718;-.0321,-3.0678,1.1874;.6747,-2.1667,2.5115;2.971,-.9263,-.6489;6.5299,-3.1625,-1.2312;5.6873,-4.3281,-.218;8.0727,-2.1897,2.5585; 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 1288 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 152 Dim 1012 ENuc 1402.5538893035 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 1.593e-05 Time for diagonalization 0.166 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.164 sec Total time needed 0.335 sec 8 8 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 1 1 248.19139999999987 AuxInfo=1/0/N:20,10,11,9,15,19,5,12,6,4,8,13,18,16,7,3,14,17,2,1/E:(2,3)/CRV:1.2,6.2,8.3,12.3,14.3,17.3,18.3,19.1/rA:48nOO1CCCCCCCCCC3C3C3CC3C3CC2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s7;s7;s8;s12;s13;s14;s14;s1s2s16;s1;s18;s19;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;s15;s15;s16;s18;s18;s20;/rC:4.8059,-2.4543,-.4788;3.8378,-3.4537,1.2701;-2.6745,.2669,-.8777;-3.3449,1.4673,-1.5531;-4.0271,2.4622,-.6205;-4.6297,3.6346,-1.3859;-5.4064,4.6363,-.5309;-1.5227,.721,.037;-3.6784,-.6119,-.1401;-4.5233,5.3074,.5153;-6.0668,5.686,-1.4171;-.6772,-.4054,.5244;.5913,-.5932,.1424;1.4648,-1.6725,.5924;.9063,-2.66,1.5655;2.7151,-1.6884,.0779;3.7888,-2.6277,.385;5.9577,-3.2741,-.3105;6.7668,-2.8543,.8263;7.4601,-2.5007,1.7418;-2.2307,-.3344,-1.6791;-2.5917,1.998,-2.1457;-4.0813,1.0916,-2.2716;-4.8168,1.9635,-.0489;-3.3067,2.8329,.1135;-5.2995,3.2419,-2.1593;-3.833,4.1666,-1.9205;-6.1984,4.088,-.0066;-1.9398,1.2472,.9022;-.8987,1.4393,-.502;-4.0864,-.1111,.7401;-4.5167,-.8744,-.7884;-3.2282,-1.5467,.1972;-3.692,5.837,.042;-4.0992,4.5929,1.2218;-5.0882,6.0388,1.0964;-5.3174,6.265,-1.9628;-6.7296,5.2286,-2.1543;-6.6619,6.3892,-.8314;-1.1418,-1.0977,1.2196;1.0315,.1165,-.5528;1.5741,-3.4871,1.7718;-.0321,-3.0678,1.1874;.6747,-2.1667,2.5115;2.971,-.9263,-.6489;6.5299,-3.1625,-1.2312;5.6873,-4.3281,-.218;8.0728,-2.1897,2.5585; 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" 248.19139999999987 AuxInfo=1/0/N:20,10,11,9,15,19,5,12,6,4,8,13,18,16,7,3,14,17,2,1/E:(2,3)/CRV:1.2,6.2,8.3,12.3,14.3,17.3,18.3,19.1/rA:48nOO1CCCCCCCCCC3C3C3CC3C3CC2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s7;s7;s8;s12;s13;s14;s14;s1s2s16;s1;s18;s19;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;s15;s15;s16;s18;s18;s20;/rC:4.8059,-2.4543,-.4788;3.8378,-3.4537,1.2701;-2.6745,.2669,-.8777;-3.3449,1.4673,-1.5531;-4.0271,2.4622,-.6205;-4.6297,3.6346,-1.3859;-5.4064,4.6363,-.5309;-1.5227,.721,.037;-3.6784,-.6119,-.1401;-4.5233,5.3074,.5153;-6.0668,5.686,-1.4171;-.6772,-.4054,.5244;.5913,-.5932,.1424;1.4648,-1.6725,.5924;.9063,-2.66,1.5655;2.7151,-1.6884,.0779;3.7888,-2.6277,.385;5.9577,-3.2741,-.3105;6.7668,-2.8543,.8263;7.4601,-2.5007,1.7418;-2.2307,-.3344,-1.6791;-2.5917,1.998,-2.1457;-4.0813,1.0916,-2.2716;-4.8168,1.9635,-.0489;-3.3067,2.8329,.1135;-5.2995,3.2419,-2.1593;-3.833,4.1666,-1.9205;-6.1984,4.088,-.0066;-1.9398,1.2472,.9022;-.8987,1.4393,-.502;-4.0864,-.1111,.7401;-4.5167,-.8744,-.7884;-3.2282,-1.5467,.1972;-3.692,5.837,.042;-4.0992,4.5929,1.2218;-5.0882,6.0388,1.0964;-5.3174,6.265,-1.9628;-6.7296,5.2286,-2.1543;-6.6619,6.3892,-.8314;-1.1418,-1.0977,1.2196;1.0315,.1165,-.5528;1.5741,-3.4871,1.7718;-.0321,-3.0678,1.1874;.6747,-2.1667,2.5115;2.971,-.9263,-.6489;6.5299,-3.1625,-1.2312;5.6873,-4.3281,-.218;8.0727,-2.1897,2.5585; 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 2946 GEPOL Volume 2181.3447 GEPOL Surface-area 1336.6794 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -853.23313471 1402.55388930 -2255.78702401 -3939.49202774 1683.70500372 -0.02679766 -1702.38157132 849.14843661 2.00481035 76.000082300334 76.000082300334 152.000164600668 -85.608871290469 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -524.8430 -523.1584 -283.4748 -281.8340 -280.7187 -280.0557 -279.8303 -279.7828 -279.7281 -279.5770 -279.4886 -279.3477 -279.3413 -279.3111 -279.0812 -279.0369 -279.0300 -278.9348 -278.9012 -278.8912 -33.7210 -31.1602 -26.1191 -25.5040 -25.0589 -24.8541 -24.0181 -23.2737 -22.9361 -22.1417 -21.5557 -21.4270 -21.1980 -20.0244 -19.4090 -18.6093 -17.8750 -17.6032 -17.4229 -17.4049 -16.6490 -16.4473 -16.3444 -15.7125 -15.4867 -15.1741 -14.9266 -14.7096 -14.5638 -14.4295 -14.1397 -14.0207 -13.8715 -13.5258 -13.3607 -13.0930 -12.9369 -12.7851 -12.6536 -12.5543 -12.2976 -12.2096 -11.9050 -11.5455 -11.4958 -11.4824 -11.3625 -11.0009 -10.9124 -10.8290 -10.8012 -10.6145 -10.4530 -10.3347 -10.1614 -8.6488 0.1734 2.5659 3.0957 3.1843 3.3428 3.5171 3.7389 3.7967 3.9806 4.0541 4.3354 4.4461 4.6576 4.7453 4.7775 4.8560 5.0295 5.1820 5.2097 5.3577 5.4267 5.4788 5.6706 5.7258 5.7715 5.9471 5.9826 6.1026 6.1769 6.4002 6.5259 6.6515 6.7110 6.8874 6.9770 6.9922 7.1486 7.2339 7.3403 7.5421 7.6426 7.6811 7.8005 7.8553 7.9726 8.0334 8.1413 8.3207 8.4263 8.5236 8.7147 8.9033 8.9376 8.9964 9.0902 9.2313 9.4353 9.6820 9.7862 9.8851 9.9689 10.2695 10.3110 10.5799 10.6313 10.8247 11.0109 11.0729 11.1614 11.3095 11.4624 11.6108 11.7805 11.8427 11.8759 12.0654 12.1449 12.4218 12.4668 12.6107 12.6937 12.8040 12.9343 13.0065 13.0951 13.2448 13.3469 13.4840 13.4992 13.6809 13.7325 13.7827 13.8483 14.0246 14.0937 14.2496 14.3059 14.3534 14.4541 14.5432 14.6141 14.6511 14.8015 14.8362 14.9247 14.9977 15.0595 15.1512 15.1965 15.3110 15.3630 15.4764 15.5981 15.7427 15.7965 15.9670 16.0681 16.1226 16.2472 16.3611 16.4832 16.7020 16.8075 16.8441 17.0563 17.1654 17.3186 17.5327 17.6403 17.8107 17.9809 18.1970 18.2892 18.3857 18.5063 18.6090 18.7263 18.9398 19.1054 19.1567 19.3532 19.4893 19.6687 19.8556 19.9305 20.0891 20.1463 20.2834 20.5269 20.7150 20.8532 21.0129 21.0526 21.4291 21.4867 21.7561 21.7991 22.0483 22.2924 22.4992 22.6737 22.8182 22.9001 23.1307 23.2711 23.6071 23.7249 23.9874 24.1904 24.3882 24.4527 24.6991 24.7814 24.8150 24.8970 25.1419 25.3299 25.6147 25.7784 26.0400 26.2239 26.2765 26.5446 26.6425 26.8566 26.9496 27.2123 27.2464 27.4050 27.6951 27.9472 28.0097 28.3152 28.3650 28.5356 28.5972 28.6321 28.7597 29.0376 29.1647 29.3443 29.3770 29.4449 29.5135 29.7468 29.9340 29.9704 30.1050 30.4070 30.5884 30.7532 30.8251 30.8793 31.1094 31.2681 31.4112 31.5031 31.6729 31.8476 31.8818 31.8937 32.1216 32.2668 32.4189 32.5689 32.7089 32.9293 33.1429 33.2475 33.3862 33.4731 33.5199 33.8700 34.0318 34.1091 34.3274 34.4442 34.5798 34.6000 34.6905 34.8148 34.9711 35.1321 35.3077 35.6170 35.6861 35.8255 36.0096 36.0907 36.3670 36.4033 36.5987 36.6210 36.8668 37.0439 37.2432 37.4304 37.5184 37.7414 37.7954 38.1290 38.2342 38.3489 38.4362 38.6477 38.9355 39.0557 39.1471 39.2560 39.4603 39.5358 39.6432 39.7886 40.1775 40.2242 40.3555 40.5997 40.6995 40.9565 41.0159 41.0515 41.1610 41.2617 41.5205 41.6756 41.7856 41.9005 41.9697 42.1526 42.2382 42.3705 42.4321 42.4974 42.6782 42.7701 42.9042 43.1044 43.1932 43.2772 43.4544 43.7496 43.8432 43.9309 43.9447 44.0195 44.2335 44.2699 44.4951 44.5816 44.7145 44.7420 44.8350 44.9356 45.0322 45.4365 45.6079 45.7112 45.8030 45.9223 46.1770 46.3463 46.4301 46.5524 46.7671 46.8272 47.0641 47.2718 47.4576 47.4763 47.6622 48.0304 48.1023 48.2862 48.5129 48.6977 48.8544 49.0204 49.4110 49.7424 49.8707 50.1285 50.3273 50.4202 50.8858 51.4406 51.5384 51.7018 52.0467 52.1175 52.6357 52.7034 52.9849 53.1060 53.2679 53.5727 53.9503 54.3619 54.6762 54.8333 55.3000 55.5696 56.1174 56.2706 56.7994 57.2624 57.5751 57.8365 58.0422 58.6408 59.0318 59.2601 59.4023 59.6566 59.7524 60.2098 60.2738 60.5443 60.7260 61.0552 61.2428 61.4458 62.1283 62.6363 62.6940 63.1705 63.3080 63.8030 63.9997 64.0995 64.4695 64.6630 65.1253 65.3621 65.5972 65.9478 66.0940 66.5630 67.2307 67.3603 68.3410 68.5259 68.6723 69.1745 69.7318 69.9112 70.0784 70.3184 70.4860 70.6017 70.6923 71.0425 71.2244 71.3674 71.5524 71.6471 71.8301 71.9609 72.1707 72.3207 72.6200 72.8721 73.2250 73.4001 73.4798 73.7428 73.9052 74.1540 74.4121 74.4586 74.8066 74.8963 75.0471 75.4025 75.4733 75.6647 75.7679 76.0636 76.3400 76.4737 76.7495 77.0552 77.1553 77.3933 77.4841 77.5899 77.8208 78.1816 78.2419 78.3787 78.4221 78.7792 79.0791 79.1010 79.2574 79.3829 79.6047 79.6493 79.8136 79.8894 79.9891 80.1857 80.3755 80.4246 80.6185 80.7052 80.9286 81.0884 81.1310 81.2063 81.3707 81.4496 81.5554 81.6478 82.0044 82.0939 82.3171 82.4435 82.4619 82.5444 82.6765 82.9048 83.0657 83.1591 83.2944 83.4246 83.4745 83.5716 83.8137 83.8614 83.9558 84.0298 84.0569 84.3938 84.4017 84.6049 84.8067 84.8763 85.0236 85.0888 85.2596 85.4868 85.5485 85.6883 85.8673 85.9388 86.0508 86.1416 86.2279 86.4114 86.6912 87.0252 87.1048 87.1331 87.3588 87.3820 87.5776 87.9491 88.0399 88.2245 88.3071 88.3598 88.6395 88.7730 88.8220 88.9788 89.0407 89.2475 89.3939 89.5298 89.6607 89.8425 89.9518 90.0443 90.2575 90.3974 90.4526 90.8027 90.9442 91.1095 91.2167 91.3532 91.5056 91.8001 91.8378 91.9564 92.1065 92.2345 92.3667 92.6132 92.7416 92.8961 93.0330 93.1118 93.2322 93.4624 93.5537 93.6958 93.7719 94.2213 94.2420 94.3505 94.4942 94.6509 94.7211 94.9725 95.0386 95.3516 95.4296 95.7006 95.8037 96.0131 96.2355 96.3773 96.6650 96.7457 97.0696 97.1717 97.3095 97.4857 97.6156 97.7613 98.0157 98.1413 98.4230 98.5995 98.7133 98.7933 98.9502 99.0665 99.1620 99.4960 99.6524 99.8656 99.9887 100.0621 100.3181 100.4038 100.6741 100.7262 100.9353 101.1710 101.4126 101.5096 101.6242 101.7672 102.0793 102.1617 102.2680 102.3996 102.5712 102.7035 102.9768 103.0482 103.2841 103.3188 103.5690 103.7314 103.8278 103.9737 104.3278 104.4597 104.7680 104.9883 105.2094 105.3078 105.6703 105.8238 106.0052 106.0244 106.2505 106.5799 106.7247 106.8325 107.2182 107.4483 107.6397 107.7760 107.9424 108.0292 108.3018 108.3380 108.5599 108.6532 108.8273 108.9739 109.2257 109.3312 109.3952 109.7214 109.7626 109.9364 110.1420 110.2707 110.3419 110.7137 110.9045 111.0336 111.0897 111.1622 111.4065 111.5380 111.7328 111.9580 111.9791 112.2938 112.4677 112.5721 112.6304 112.8485 113.0910 113.1165 113.2592 113.4478 113.6237 113.7930 113.8056 113.8559 114.1719 114.2435 114.4188 114.5740 114.7933 114.9107 115.0391 115.1641 115.2565 115.5799 115.7524 115.9552 116.0895 116.3256 116.4280 116.5317 116.5960 116.7076 116.8143 116.9899 117.2400 117.3070 117.5196 117.6198 117.6660 117.9148 117.9633 118.2368 118.3254 118.5219 118.7394 118.8894 119.1928 119.2628 119.3841 119.5251 119.9606 120.0645 120.1302 120.3207 120.4649 120.6956 120.8682 121.0621 121.1014 121.2887 121.3535 121.5571 121.6849 121.8470 122.0228 122.1614 122.5277 122.6047 122.6769 122.8183 123.0964 123.3860 123.6686 124.0089 124.2541 124.3981 124.6642 124.8107 125.1652 125.8273 125.9112 126.0897 126.3458 126.8116 127.2070 127.3332 127.4732 127.9489 128.0681 128.2086 128.5293 128.6154 128.7616 128.9999 129.2488 129.4389 129.6095 129.7945 130.0495 130.1420 130.4489 130.7882 130.9480 131.0008 131.3323 131.4150 131.8162 132.0269 132.1154 132.3747 132.7085 132.9297 133.2413 133.3481 133.7793 134.0571 134.2594 134.3367 134.3993 134.6469 134.8041 135.1398 135.4155 135.6789 135.8642 136.1016 136.4127 136.4923 137.0528 137.2134 137.6565 137.8222 137.9487 138.1857 138.3768 138.8300 139.2101 139.8302 139.9597 140.2817 140.4481 140.4787 141.1745 141.3813 141.4784 141.5754 141.7618 142.0019 142.0460 142.4214 142.6425 142.7768 142.8964 143.2043 143.6067 143.7940 144.0141 144.4238 144.6057 144.9478 145.1621 145.4380 145.5401 145.8538 146.0037 146.2816 146.5167 147.0031 147.2055 147.3027 147.5364 147.7461 148.1106 148.3666 148.5246 148.6585 148.9893 149.2250 149.4998 149.6049 149.7694 149.8263 149.9704 150.2207 150.5486 150.6494 150.8082 151.0361 151.1903 151.3419 151.5149 151.8753 152.1223 152.2163 152.4254 152.7204 153.0144 153.2080 153.4428 153.7037 153.9174 154.3145 154.3610 154.6977 154.9455 155.2734 155.4638 155.7282 156.0221 156.4967 156.7170 157.0476 157.2268 157.2992 157.5126 157.8017 158.0823 158.3719 158.5280 158.6714 159.1840 159.5119 159.6430 159.8290 159.9845 160.1544 160.7037 160.9429 160.9650 161.3936 161.7862 162.3813 162.8820 164.0935 164.8668 167.5188 167.9837 171.7347 172.2345 172.9723 176.6973 177.9767 179.1329 182.0761 185.6273 186.0971 187.7882 192.5064 192.7994 195.7583 198.4834 204.1640 206.2657 624.9348 629.3888 633.7354 634.1280 634.2529 636.3629 637.8077 639.4789 641.3808 641.5546 642.8811 643.0413 643.7752 646.1495 648.1914 648.6122 649.5220 651.2314 1198.3213 1208.4080 -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 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 H H -0.283280 -0.494317 0.117438 -0.177467 -0.129731 -0.170537 0.084424 -0.145639 -0.338959 -0.308260 -0.301115 -0.144894 -0.142021 0.012978 -0.263372 -0.185718 0.483675 0.033387 -0.424874 0.031625 0.053531 0.077076 0.077896 0.069440 0.074482 0.068438 0.065809 0.025765 0.095380 0.086247 0.086796 0.096114 0.092865 0.082606 0.089543 0.091364 0.080378 0.088797 0.089813 0.133839 0.115016 0.104731 0.104286 0.112901 0.120265 0.137901 0.139444 0.285934 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 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 H H 8.2833 8.4943 5.8826 6.1775 6.1297 6.1705 5.9156 6.1456 6.3390 6.3083 6.3011 6.1449 6.1420 5.9870 6.2634 6.1857 5.5163 5.9666 6.4249 5.9684 0.9465 0.9229 0.9221 0.9306 0.9255 0.9316 0.9342 0.9742 0.9046 0.9138 0.9132 0.9039 0.9071 0.9174 0.9105 0.9086 0.9196 0.9112 0.9102 0.8662 0.8850 0.8953 0.8957 0.8871 0.8797 0.8621 0.8606 0.7141 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 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 1.0000 1.0000 -0.2833 -0.4943 0.1174 -0.1775 -0.1297 -0.1705 0.0844 -0.1456 -0.3390 -0.3083 -0.3011 -0.1449 -0.1420 0.0130 -0.2634 -0.1857 0.4837 0.0334 -0.4249 0.0316 0.0535 0.0771 0.0779 0.0694 0.0745 0.0684 0.0658 0.0258 0.0954 0.0862 0.0868 0.0961 0.0929 0.0826 0.0895 0.0914 0.0804 0.0888 0.0898 0.1338 0.1150 0.1047 0.1043 0.1129 0.1203 0.1379 0.1394 0.2859 2.1217 2.0046 3.7606 3.9022 3.8671 3.8875 3.8046 3.9385 3.9655 3.9288 3.9312 3.8911 3.9203 3.7321 3.9340 3.7812 4.1385 3.9013 3.7128 3.6396 1.0181 1.0083 1.0101 1.0053 1.0036 1.0122 1.0114 1.0186 1.0008 1.0153 0.9952 1.0024 1.0028 1.0024 1.0023 1.0048 1.0032 1.0044 1.0049 0.9949 1.0231 1.0296 0.9962 0.9949 1.0308 0.9899 0.9999 0.9457 2.1217 2.0046 3.7606 3.9022 3.8671 3.8875 3.8046 3.9385 3.9655 3.9288 3.9312 3.8911 3.9203 3.7321 3.9340 3.7812 4.1385 3.9013 3.7128 3.6396 1.0181 1.0083 1.0101 1.0053 1.0036 1.0122 1.0114 1.0186 1.0008 1.0153 0.9952 1.0024 1.0028 1.0024 1.0023 1.0048 1.0032 1.0044 1.0049 0.9949 1.0231 1.0296 0.9962 0.9949 1.0308 0.9899 0.9999 0.9457 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 1.1642 0.9144 1.8348 0.9396 0.9180 0.9219 1.0050 0.9118 1.0158 1.0129 0.9219 1.0049 1.0103 0.9438 1.0086 1.0071 0.9326 0.9381 1.0147 0.9576 0.9918 1.0105 0.9902 0.9994 0.9938 0.9865 0.9970 0.9995 0.9868 0.9991 1.0023 1.8625 0.9634 1.0734 0.9680 0.9464 1.6673 0.9917 0.9832 0.9810 1.0990 0.9785 1.0498 0.9580 1.0334 2.7161 0.9534 0 16 0 17 1 16 2 3 2 7 2 8 2 20 3 4 3 21 3 22 4 5 4 23 4 24 5 6 5 25 5 26 6 9 6 10 6 27 7 11 7 28 7 29 8 30 8 31 8 32 9 33 9 34 9 35 10 36 10 37 10 38 11 12 11 39 12 13 12 40 13 14 13 15 14 41 14 42 14 43 15 16 15 44 17 18 17 45 17 46 18 19 19 47 -0.018377800 -853.251512508571 -49.99445 48.87533 -1.11912 30.85726 -30.08599 0.77126 -5.38632 4.69511 -0.69121 1.52481 3.87575