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 48 O O 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 H H 1 1 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 3 3 236.1806999999999 AuxInfo=1/0/N:19,10,11,9,15,18,5,12,6,4,8,13,16,7,3,14,17,2,1/E:(2,3)/CRV:8.3,12.3,13.3,16.3,17.3,18.1/rA:49nOO1CCCCCCCCCC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s7;s7;s8;s12;s13;s14;s14;s1s2s16;s1;s18;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;s19;s19;s19;/rC:3.9811,-1.2275,1.3998;3.7457,-.9689,-.8097;-3.8012,-.0878,.1411;-3.182,1.0087,1.0137;-3.4474,2.4354,.5369;-2.8542,2.7747,-.832;-1.3582,2.4969,-.9945;-3.0538,-1.4223,.3131;-5.2838,-.2616,.4457;-.9071,2.8278,-2.4122;-.5177,3.2571,.024;-1.7021,-1.3663,-.3097;-.5468,-1.3904,.3636;.7777,-1.2454,-.2345;.8495,-1.0695,-1.7175;1.829,-1.2657,.6147;3.2493,-1.1378,.2858;5.4113,-1.1833,1.2933;5.9938,-2.5232,.9049;-3.706,.1984,-.9125;-2.1016,.8587,1.0888;-3.5627,.8951,2.0346;-3.0543,3.1285,1.2858;-4.5251,2.623,.5039;-3.395,2.2283,-1.6112;-3.0376,3.8356,-1.0365;-1.188,1.4253,-.84;-3.6351,-2.2139,-.1711;-2.9842,-1.6771,1.3748;-5.4331,-.6263,1.4648;-5.8252,.6814,.3524;-5.751,-.9757,-.2347;-1.4708,2.2593,-3.1546;.1506,2.5987,-2.5568;-1.0467,3.8889,-2.6346;-.758,2.9772,1.0509;.5467,3.0634,-.122;-.6716,4.3356,-.0678;-1.695,-1.2476,-1.3895;-.5751,-1.5034,1.4438;.3124,-.1644,-2.0111;.3562,-1.9017,-2.2219;1.8619,-.9968,-2.0931;1.6183,-1.3983,1.6696;5.7506,-.8956,2.287;5.7178,-.3993,.5996;5.692,-2.8324,-.0951;7.082,-2.4545,.9159;5.7034,-3.3011,1.6111; 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 1261 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 148 Dim 1009 ENuc 1472.4095743712 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 2.401e-05 Time for diagonalization 0.328 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.350 sec Total time needed 0.688 sec 8 8 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 1 1 236.1806999999999 AuxInfo=1/0/N:19,10,11,9,15,18,5,12,6,4,8,13,16,7,3,14,17,2,1/E:(2,3)/CRV:8.3,12.3,13.3,16.3,17.3,18.1/rA:49nOO1CCCCCCCCCC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s7;s7;s8;s12;s13;s14;s14;s1s2s16;s1;s18;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;s19;s19;s19;/rC:3.9811,-1.2275,1.3998;3.7457,-.9689,-.8097;-3.8012,-.0878,.1411;-3.182,1.0087,1.0137;-3.4474,2.4354,.5369;-2.8542,2.7747,-.832;-1.3582,2.4969,-.9945;-3.0538,-1.4223,.3131;-5.2838,-.2616,.4457;-.9071,2.8278,-2.4122;-.5177,3.2571,.024;-1.7021,-1.3663,-.3097;-.5468,-1.3904,.3636;.7777,-1.2454,-.2345;.8495,-1.0695,-1.7175;1.829,-1.2657,.6147;3.2493,-1.1378,.2858;5.4113,-1.1833,1.2933;5.9938,-2.5232,.9049;-3.706,.1984,-.9125;-2.1016,.8587,1.0888;-3.5627,.8951,2.0346;-3.0543,3.1285,1.2858;-4.5251,2.623,.5039;-3.395,2.2283,-1.6112;-3.0376,3.8356,-1.0365;-1.188,1.4253,-.84;-3.6351,-2.2139,-.1711;-2.9842,-1.6771,1.3748;-5.4331,-.6263,1.4648;-5.8252,.6814,.3524;-5.751,-.9757,-.2347;-1.4708,2.2593,-3.1546;.1506,2.5987,-2.5568;-1.0467,3.8889,-2.6346;-.758,2.9772,1.0509;.5467,3.0634,-.122;-.6716,4.3356,-.0678;-1.695,-1.2476,-1.3895;-.5751,-1.5034,1.4438;.3124,-.1644,-2.0111;.3562,-1.9017,-2.2219;1.8619,-.9968,-2.0931;1.6183,-1.3983,1.6696;5.7506,-.8956,2.287;5.7178,-.3993,.5996;5.692,-2.8324,-.0951;7.082,-2.4545,.9159;5.7034,-3.3011,1.6111; 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" 236.1806999999999 AuxInfo=1/0/N:19,10,11,9,15,18,5,12,6,4,8,13,16,7,3,14,17,2,1/E:(2,3)/CRV:8.3,12.3,13.3,16.3,17.3,18.1/rA:49nOO1CCCCCCCCCC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s7;s7;s8;s12;s13;s14;s14;s1s2s16;s1;s18;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;s19;s19;s19;/rC:3.9811,-1.2275,1.3998;3.7457,-.9689,-.8097;-3.8012,-.0878,.1411;-3.182,1.0087,1.0137;-3.4474,2.4354,.5369;-2.8542,2.7747,-.832;-1.3582,2.4969,-.9945;-3.0538,-1.4223,.3131;-5.2838,-.2616,.4457;-.9071,2.8278,-2.4122;-.5177,3.2571,.024;-1.7021,-1.3663,-.3097;-.5468,-1.3904,.3636;.7777,-1.2454,-.2345;.8495,-1.0695,-1.7175;1.829,-1.2657,.6147;3.2493,-1.1378,.2858;5.4113,-1.1833,1.2933;5.9938,-2.5232,.9049;-3.706,.1984,-.9125;-2.1016,.8587,1.0888;-3.5627,.8951,2.0346;-3.0543,3.1285,1.2858;-4.5251,2.623,.5039;-3.395,2.2283,-1.6112;-3.0376,3.8356,-1.0365;-1.188,1.4253,-.84;-3.6351,-2.2139,-.1711;-2.9842,-1.6771,1.3748;-5.4331,-.6263,1.4648;-5.8252,.6814,.3524;-5.751,-.9757,-.2347;-1.4708,2.2593,-3.1546;.1506,2.5987,-2.5568;-1.0467,3.8889,-2.6346;-.758,2.9772,1.0509;.5467,3.0634,-.122;-.6716,4.3356,-.0678;-1.695,-1.2476,-1.3895;-.5751,-1.5034,1.4438;.3124,-.1644,-2.0111;.3562,-1.9017,-2.2219;1.8619,-.9968,-2.0931;1.6183,-1.3983,1.6696;5.7506,-.8956,2.287;5.7178,-.3993,.5996;5.692,-2.8324,-.0951;7.082,-2.4545,.9159;5.7034,-3.3011,1.6111; 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 2934 GEPOL Volume 2117.0146 GEPOL Surface-area 1291.1500 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.8s -816.41321755 1472.40957437 -2288.82279192 -4030.13296865 1741.31017674 -0.02007047 -1628.86728887 812.45407132 2.00487307 73.999959217220 73.999959217220 147.999918434440 -82.318785807991 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -524.5547 -522.9711 -283.3284 -280.9719 -280.6459 -279.7867 -279.6661 -279.5431 -279.4434 -279.3471 -279.3014 -279.2680 -279.1964 -279.0678 -279.0197 -279.0097 -278.9406 -278.8957 -278.8830 -33.4433 -30.9200 -26.0742 -25.5036 -24.9632 -24.3564 -23.8056 -23.0591 -22.4553 -21.6126 -21.4362 -21.1983 -20.8868 -19.5325 -19.0980 -18.1458 -17.8709 -17.5322 -17.1973 -16.5558 -16.1869 -15.7664 -15.4709 -15.4093 -15.2354 -14.9661 -14.6555 -14.2684 -14.2018 -14.1000 -13.8739 -13.7165 -13.5835 -13.4746 -13.0872 -12.8365 -12.7950 -12.7155 -12.6121 -12.5770 -12.2172 -12.0819 -11.9319 -11.7617 -11.7024 -11.3048 -11.2377 -11.1197 -10.9918 -10.9346 -10.6443 -10.4477 -10.3993 -10.2724 -8.5966 0.2566 3.0702 3.2218 3.5778 3.6232 3.7980 3.9198 4.3408 4.4694 4.5169 4.6457 4.6814 4.7348 4.8841 5.0381 5.0678 5.2374 5.3439 5.4728 5.5645 5.6511 5.7303 5.8160 5.8808 6.0087 6.1369 6.1993 6.2346 6.3441 6.5294 6.5747 6.6573 6.8477 6.8833 7.0015 7.1201 7.2095 7.4282 7.5227 7.6208 7.7470 7.8279 8.0473 8.0883 8.3246 8.4441 8.5701 8.6447 8.7957 8.9066 9.0016 9.0401 9.2734 9.4640 9.5548 9.7232 9.8446 9.9259 10.1953 10.3777 10.4985 10.5528 10.8670 10.9152 11.0845 11.1813 11.2898 11.3229 11.3866 11.5557 11.8031 12.0891 12.2220 12.3040 12.4541 12.5407 12.6581 12.9649 13.0480 13.1162 13.2406 13.3073 13.4126 13.4679 13.5425 13.6261 13.7410 13.7764 13.8472 13.9501 14.1388 14.2037 14.2541 14.2975 14.4367 14.5589 14.6327 14.7027 14.7851 14.9343 15.0034 15.0434 15.1279 15.1568 15.2072 15.3876 15.4832 15.5180 15.6511 15.6846 15.7431 15.9503 16.0988 16.1891 16.2982 16.3418 16.5429 16.6322 16.6712 16.7283 16.9110 16.9951 17.1330 17.2739 17.5198 17.6120 17.7338 17.9289 17.9701 18.1079 18.3439 18.4634 18.6532 18.7417 18.9005 19.0943 19.1666 19.5246 19.9118 19.9421 20.1161 20.2066 20.3475 20.4300 20.6279 20.9725 21.0920 21.2373 21.4189 21.6900 21.8069 22.1014 22.3321 22.4924 22.8419 22.9283 23.0363 23.2350 23.4480 23.7830 23.9405 24.0501 24.1717 24.3499 24.5139 24.6092 24.8111 25.0095 25.1196 25.2187 25.4827 25.7186 25.8009 25.9802 26.2869 26.3958 26.5760 26.7014 26.7719 26.9214 27.1801 27.2495 27.3771 27.5640 27.5985 27.8917 27.9500 28.0473 28.2973 28.4986 28.5649 28.6883 28.8431 28.8783 29.0741 29.3150 29.4378 29.6010 29.8241 29.8493 29.9345 30.0466 30.1277 30.2406 30.4994 30.7109 30.7978 31.0855 31.3077 31.4423 31.5144 31.6868 31.7872 31.8951 32.0375 32.1552 32.2612 32.4626 32.6005 32.8940 32.9877 33.0655 33.1459 33.2865 33.4831 33.4920 33.8473 33.8839 33.9700 34.2829 34.3369 34.4390 34.6493 34.7066 34.8740 35.0249 35.2234 35.3022 35.4200 35.5972 35.7985 35.9315 35.9663 36.0440 36.2802 36.3844 36.5931 36.7584 36.9394 37.0246 37.3555 37.4479 37.6473 37.9889 38.0180 38.2293 38.4064 38.4691 38.6100 38.7292 39.1838 39.2796 39.4557 39.5041 39.7529 39.8867 40.0865 40.2280 40.3475 40.4512 40.5649 40.7247 40.8699 40.9459 41.1522 41.2906 41.3674 41.5742 41.6954 41.7861 42.0403 42.1278 42.2548 42.3963 42.6416 42.7160 42.7636 42.8854 42.9397 43.0821 43.2244 43.3206 43.4028 43.5908 43.7714 43.8210 44.0917 44.1683 44.3072 44.4403 44.5291 44.5687 44.7480 44.8296 45.0185 45.0360 45.1847 45.3416 45.3838 45.6163 45.7927 45.8712 45.9800 46.1523 46.3328 46.5181 46.5440 46.9513 47.1302 47.3589 47.5085 47.5617 47.6405 47.7192 48.0984 48.2586 48.4753 48.8543 49.1147 49.1745 49.3588 49.4632 49.6067 49.9941 50.0551 50.5429 50.6747 50.9239 51.0688 51.2673 51.9782 52.2424 52.4213 52.5761 52.8590 53.1932 53.5470 53.8087 54.2078 54.5777 54.9631 55.2494 55.3830 55.5646 55.9054 56.3540 56.5127 57.0651 57.3190 57.6456 58.2328 58.3355 58.6379 58.7049 59.0806 59.3995 59.5699 60.0892 60.3656 60.4329 60.6445 60.8824 61.1114 61.2410 61.4173 61.7304 62.0317 62.2626 62.5271 63.0522 63.2951 63.5583 63.8631 64.2488 64.7626 64.8531 65.2520 65.5858 65.8245 66.3116 66.5848 67.5527 68.0211 68.5222 68.7999 69.2909 69.6817 69.7964 69.9036 70.3512 70.5003 70.6216 70.7307 70.9238 71.1848 71.4353 71.5880 71.8461 71.9388 72.1557 72.5155 72.6758 72.7389 72.9225 73.0079 73.1195 73.4794 73.8497 73.9912 74.0704 74.1877 74.4822 74.8403 75.1531 75.4652 75.6064 75.6936 75.8810 76.2732 76.3901 76.6542 76.7345 77.0203 77.1125 77.6407 77.7174 77.8665 77.9905 78.1880 78.3319 78.5225 78.7122 78.9672 79.0452 79.2046 79.2946 79.5016 79.5981 79.8341 79.9012 79.9486 80.0698 80.2454 80.5463 80.6356 80.7483 80.9515 81.0432 81.2854 81.4208 81.5816 81.6579 81.8012 81.8330 81.9832 82.1787 82.2320 82.4773 82.6224 82.6783 82.7997 83.1163 83.2730 83.3336 83.5544 83.8471 83.9712 84.0796 84.3854 84.5007 84.6626 84.7877 84.9962 85.0888 85.2113 85.3178 85.4489 85.5376 85.6359 85.8057 85.9890 86.0418 86.0891 86.2629 86.4560 86.5851 86.8958 86.9200 87.0305 87.1386 87.3016 87.5188 87.5695 87.6719 87.8713 88.0484 88.1280 88.2174 88.4837 88.6400 88.7138 88.7884 88.9922 89.2316 89.4085 89.4975 89.5890 89.6048 89.8693 89.8893 90.0843 90.2616 90.3812 90.5221 90.6816 90.7681 91.0688 91.3606 91.5862 91.6573 92.1542 92.2294 92.3682 92.5020 92.6174 92.6415 92.8629 92.9708 93.1364 93.3477 93.6862 93.8611 93.9179 93.9662 94.1079 94.2870 94.4141 94.4717 94.8016 94.9183 95.0232 95.1957 95.2785 95.3256 95.7524 95.8890 96.1634 96.2648 96.3333 96.4925 96.5636 96.7742 96.9629 97.2277 97.3224 97.4289 97.4928 97.8236 97.9349 98.0501 98.3154 98.4191 98.5326 98.7611 98.7690 99.0312 99.2335 99.3764 99.4302 99.5644 99.7017 99.8016 100.0123 100.2788 100.4136 100.5170 100.7614 101.0266 101.1469 101.2941 101.3991 101.6550 101.7455 101.9741 102.0374 102.1306 102.4279 102.5524 102.7310 102.7567 103.0037 103.3888 103.5996 103.6346 103.8898 103.9681 104.1575 104.2534 104.5071 104.5796 104.9002 105.1319 105.2643 105.4287 105.6253 105.8276 105.8690 106.2007 106.3531 106.6429 106.9313 107.1211 107.2449 107.3175 107.4286 107.7242 107.8020 107.9176 108.2256 108.3388 108.4460 108.5433 108.7819 108.9046 109.0029 109.1882 109.3577 109.3810 109.5550 109.6310 109.6881 109.8518 110.1493 110.4769 110.5744 110.8821 110.9760 111.1109 111.2560 111.3850 111.5432 111.6271 111.7177 111.8617 112.1538 112.2660 112.3074 112.6794 112.7889 112.9176 113.0263 113.0967 113.2072 113.3547 113.4484 113.5855 113.7947 113.9308 114.1303 114.2433 114.3933 114.4731 114.7222 114.8865 114.9759 115.0227 115.1333 115.3481 115.5174 115.6379 115.7623 115.9322 116.1613 116.3350 116.5365 116.5848 116.7881 116.9681 117.0288 117.1043 117.2777 117.4581 117.5973 117.8468 117.9155 117.9346 118.1327 118.4609 118.6153 118.6812 118.9223 119.1225 119.1776 119.5579 119.6567 119.9092 119.9768 120.2981 120.3546 120.6753 120.7278 120.9549 121.1837 121.3282 121.3834 121.5048 121.8369 121.9317 121.9408 122.2198 122.2617 122.6262 122.6467 122.8426 122.9320 123.1635 123.5276 123.9207 123.9415 124.0833 124.4247 124.5738 124.6365 124.7892 125.1924 125.5164 126.0193 126.0756 126.4820 126.5624 126.6545 127.0000 127.1775 127.2521 127.4754 127.7828 127.9753 128.1408 128.2840 128.7942 128.9026 129.2051 129.4443 129.5432 129.9418 130.0811 130.1940 130.3538 130.6348 130.8619 131.1687 131.3968 131.5610 131.6530 131.8188 132.0047 132.2146 132.5708 132.7979 133.0056 133.1768 133.5338 133.7941 133.9639 134.0868 134.2600 134.3280 134.5170 134.5732 134.8245 135.2420 135.5071 135.5343 135.7876 135.8450 136.1945 136.3104 136.7471 136.8426 137.3421 137.6337 137.8501 138.0403 138.0914 138.4220 138.5292 138.6153 139.0158 139.2890 139.7187 140.1336 140.5040 140.9525 141.2565 141.2929 141.7087 141.9397 142.1765 142.3264 142.5768 142.8088 142.9734 143.1193 143.3428 143.4808 143.7704 144.1686 144.5501 144.6805 145.1959 145.4879 145.7882 145.8878 146.1264 146.4739 146.6918 147.2348 147.4151 147.5965 147.7135 147.8457 148.1195 148.4682 148.5173 148.6746 148.8694 149.0140 149.0947 149.2194 149.5768 149.8916 149.9317 150.2317 150.3801 150.5489 150.5979 150.7402 150.8527 151.3095 151.4882 151.7137 151.9178 151.9353 152.3872 152.6339 152.7976 153.1246 153.2622 153.3759 153.5825 153.6944 153.8763 154.1663 154.3558 154.3965 154.7033 155.1886 155.2580 155.5348 155.6776 156.0900 156.3468 156.4947 156.7147 157.0188 157.0981 157.4564 157.5957 157.7969 158.0995 158.1377 158.7323 158.8049 158.9657 159.0237 159.3599 159.4165 159.9355 160.2059 160.7920 160.9310 161.4909 161.6572 162.0050 162.8034 163.6889 163.8980 164.2616 164.8535 168.5609 172.1651 172.7104 173.0161 176.6308 178.1055 179.4551 182.4435 185.4600 186.4508 187.8629 192.8189 193.3758 195.8192 199.1121 204.6880 206.8403 626.9208 631.4600 635.2158 636.7445 637.0106 637.7597 640.2952 641.3569 642.1893 642.8501 643.7242 644.2761 646.4963 646.8184 648.5669 649.8093 652.0646 1198.8497 1209.6517 -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 48 O O 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 H H -0.299116 -0.515873 0.049274 -0.165477 -0.178031 -0.184706 0.161767 -0.122166 -0.306367 -0.319528 -0.310815 -0.097832 -0.180395 0.016593 -0.260440 -0.178281 0.490935 0.040435 -0.253928 0.053851 0.079999 0.083824 0.081740 0.078716 0.078914 0.080282 -0.059772 0.092277 0.082092 0.082118 0.093009 0.091565 0.093303 0.091122 0.091590 0.088432 0.092812 0.090642 0.125136 0.119230 0.103617 0.109820 0.109637 0.115530 0.108256 0.086672 0.086213 0.095331 0.087991 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 O O 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 H H 8.2991 8.5159 5.9507 6.1655 6.1780 6.1847 5.8382 6.1222 6.3064 6.3195 6.3108 6.0978 6.1804 5.9834 6.2604 6.1783 5.5091 5.9596 6.2539 0.9461 0.9200 0.9162 0.9183 0.9213 0.9211 0.9197 1.0598 0.9077 0.9179 0.9179 0.9070 0.9084 0.9067 0.9089 0.9084 0.9116 0.9072 0.9094 0.8749 0.8808 0.8964 0.8902 0.8904 0.8845 0.8917 0.9133 0.9138 0.9047 0.9120 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 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 1.0000 1.0000 -0.2991 -0.5159 0.0493 -0.1655 -0.1780 -0.1847 0.1618 -0.1222 -0.3064 -0.3195 -0.3108 -0.0978 -0.1804 0.0166 -0.2604 -0.1783 0.4909 0.0404 -0.2539 0.0539 0.0800 0.0838 0.0817 0.0787 0.0789 0.0803 -0.0598 0.0923 0.0821 0.0821 0.0930 0.0916 0.0933 0.0911 0.0916 0.0884 0.0928 0.0906 0.1251 0.1192 0.1036 0.1098 0.1096 0.1155 0.1083 0.0867 0.0862 0.0953 0.0880 2.1144 1.9785 3.7433 3.8641 3.9285 3.8950 3.7418 3.9267 3.9458 3.9266 3.9331 3.8347 3.8728 3.6838 3.9212 3.7745 4.1446 3.8473 3.9173 1.0212 1.0000 1.0111 1.0012 1.0091 1.0028 1.0114 1.0588 1.0056 1.0143 1.0021 1.0030 1.0044 1.0023 1.0030 1.0064 1.0009 1.0053 1.0030 1.0023 1.0206 0.9867 0.9968 1.0359 1.0338 0.9958 1.0127 1.0143 1.0072 1.0041 2.1144 1.9785 3.7433 3.8641 3.9285 3.8950 3.7418 3.9267 3.9458 3.9266 3.9331 3.8347 3.8728 3.6838 3.9212 3.7745 4.1446 3.8473 3.9173 1.0212 1.0000 1.0111 1.0012 1.0091 1.0028 1.0114 1.0588 1.0056 1.0143 1.0021 1.0030 1.0044 1.0023 1.0030 1.0064 1.0009 1.0053 1.0030 1.0023 1.0206 0.9867 0.9968 1.0359 1.0338 0.9958 1.0127 1.0143 1.0072 1.0041 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 1.1939 0.8641 1.8132 0.9114 0.9048 0.9271 1.0249 0.9244 1.0162 0.9967 0.9289 1.0170 1.0118 0.9370 1.0096 0.9973 0.9257 0.9320 0.9994 0.9606 1.0026 1.0047 0.9916 0.9976 1.0025 0.9996 1.0019 0.9904 0.9922 0.9977 0.9902 1.8111 0.9871 1.0593 0.9767 0.9322 1.6643 0.9792 0.9883 0.9946 1.0987 0.9852 0.9550 0.9810 0.9959 0.9914 0.9835 0.9871 0 16 0 17 1 16 2 3 2 7 2 8 2 19 3 4 3 20 3 21 4 5 4 22 4 23 5 6 5 24 5 25 6 9 6 10 6 26 7 11 7 27 7 28 8 29 8 30 8 31 9 32 9 33 9 34 10 35 10 36 10 37 11 12 11 38 12 13 12 39 13 14 13 15 14 40 14 41 14 42 15 16 15 43 17 18 17 44 17 45 18 46 18 47 18 48 -0.022768058 -816.435985605110 -18.42598 17.36327 -1.06271 11.65664 -11.83631 -0.17967 -3.15907 3.75519 0.59612 1.23166 3.13063