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:3.9157,-.9393,.6739;3.3481,-2.5037,-.8111;-4.0961,-.4803,-.0952;-3.3461,.5485,-.947;-2.7001,1.6994,-.1823;-1.8806,2.6043,-1.0952;-1.1964,3.7809,-.3964;-3.1907,-1.16,.9471;-5.3217,.1145,.5872;-.1436,3.3196,.6065;-.5729,4.7189,-1.4241;-1.9607,-1.7472,.3455;-.7165,-1.3737,.6634;.505,-1.8955,.0565;.357,-2.9569,-.9862;1.6703,-1.3602,.4808;3.0236,-1.6875,.0243;5.302,-1.1207,.3586;6.101,-.1943,1.2403;-4.4445,-1.2623,-.7801;-4.0404,.9552,-1.6903;-2.57,.033,-1.5231;-2.0587,1.3002,.6076;-3.4666,2.2965,.3224;-1.117,2.0054,-1.6068;-2.5347,2.9929,-1.884;-1.9642,4.3421,.1505;-3.7688,-1.9568,1.4281;-2.9222,-.4524,1.736;-5.0481,.8689,1.3275;-5.9871,.5891,-.1369;-5.8982,-.6545,1.1054;-.5689,2.7184,1.4115;.3572,4.1702,1.0735;.6256,2.715,.1175;.2001,4.2087,-2.0049;-1.3175,5.0952,-2.1287;-.1064,5.5835,-.9477;-2.1222,-2.5063,-.4152;-.5826,-.6075,1.4225;-.2327,-2.5797,-1.8242;-.1874,-3.8114,-.5803;1.3034,-3.3124,-1.374;1.6226,-.591,1.2438;5.4744,-.8962,-.6967;5.5899,-2.1606,.5299;5.8445,.8515,1.0674;5.9556,-.418,2.2977;7.1613,-.3167,1.0182; 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 1440.1435455429 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 2.688e-05 Time for diagonalization 0.327 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.343 sec Total time needed 0.680 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:3.9157,-.9393,.6739;3.3481,-2.5037,-.8111;-4.0961,-.4803,-.0952;-3.3461,.5485,-.947;-2.7001,1.6994,-.1823;-1.8806,2.6043,-1.0952;-1.1964,3.7809,-.3964;-3.1907,-1.16,.9471;-5.3217,.1145,.5872;-.1436,3.3196,.6065;-.5729,4.7189,-1.4241;-1.9607,-1.7472,.3455;-.7165,-1.3737,.6634;.505,-1.8955,.0565;.357,-2.9569,-.9862;1.6703,-1.3602,.4808;3.0236,-1.6875,.0243;5.302,-1.1207,.3586;6.101,-.1943,1.2403;-4.4445,-1.2623,-.7801;-4.0404,.9552,-1.6903;-2.57,.033,-1.5231;-2.0587,1.3002,.6076;-3.4666,2.2965,.3224;-1.117,2.0054,-1.6068;-2.5347,2.9929,-1.884;-1.9642,4.3421,.1505;-3.7688,-1.9568,1.4281;-2.9222,-.4524,1.736;-5.0481,.8689,1.3275;-5.9871,.5891,-.1369;-5.8982,-.6545,1.1054;-.5689,2.7184,1.4115;.3572,4.1702,1.0735;.6256,2.715,.1175;.2001,4.2087,-2.0049;-1.3175,5.0952,-2.1287;-.1064,5.5835,-.9477;-2.1222,-2.5063,-.4152;-.5826,-.6075,1.4225;-.2327,-2.5797,-1.8242;-.1874,-3.8114,-.5803;1.3034,-3.3124,-1.374;1.6226,-.591,1.2438;5.4744,-.8962,-.6967;5.5899,-2.1606,.5299;5.8445,.8515,1.0674;5.9556,-.418,2.2977;7.1613,-.3167,1.0182; 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 "1-OCTANOL" 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:3.9157,-.9393,.6739;3.3481,-2.5037,-.8111;-4.0961,-.4803,-.0952;-3.3461,.5485,-.947;-2.7001,1.6994,-.1823;-1.8806,2.6043,-1.0952;-1.1964,3.7809,-.3964;-3.1907,-1.16,.9471;-5.3217,.1145,.5872;-.1436,3.3196,.6065;-.5729,4.7189,-1.4241;-1.9607,-1.7472,.3455;-.7165,-1.3737,.6634;.505,-1.8955,.0565;.357,-2.9569,-.9862;1.6703,-1.3602,.4808;3.0236,-1.6875,.0243;5.302,-1.1207,.3586;6.101,-.1943,1.2403;-4.4445,-1.2623,-.7801;-4.0404,.9552,-1.6903;-2.57,.033,-1.5231;-2.0587,1.3002,.6076;-3.4666,2.2965,.3224;-1.117,2.0054,-1.6068;-2.5347,2.9929,-1.884;-1.9642,4.3421,.1505;-3.7688,-1.9568,1.4281;-2.9222,-.4524,1.736;-5.0481,.8689,1.3275;-5.9871,.5891,-.1369;-5.8982,-.6545,1.1054;-.5689,2.7184,1.4115;.3572,4.1702,1.0735;.6256,2.715,.1175;.2001,4.2087,-2.0049;-1.3175,5.0952,-2.1287;-.1064,5.5835,-.9477;-2.1222,-2.5063,-.4152;-.5826,-.6075,1.4225;-.2327,-2.5797,-1.8242;-.1874,-3.8114,-.5803;1.3034,-3.3124,-1.374;1.6226,-.591,1.2438;5.4744,-.8962,-.6967;5.5899,-2.1606,.5299;5.8445,.8515,1.0674;5.9556,-.418,2.2977;7.1613,-.3167,1.0182; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O C H 1.6280 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2961 GEPOL Volume 2122.4066 GEPOL Surface-area 1302.4105 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.8s -816.42958403 1440.14354554 -2256.57312958 -3965.60893119 1709.03580161 -0.01695100 -1628.87733555 812.44775152 2.00490103 73.999932146633 73.999932146633 147.999864293267 -82.312861000843 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 -524.5095 -522.8693 -283.2141 -280.9779 -280.6068 -279.8069 -279.6532 -279.5568 -279.5133 -279.3788 -279.3718 -279.2574 -279.2340 -279.0898 -279.0607 -279.0494 -278.9797 -278.9225 -278.9211 -33.4211 -30.8468 -26.0672 -25.4998 -25.0218 -24.4121 -23.8334 -23.1636 -22.4325 -21.6100 -21.4431 -21.2085 -20.6642 -19.4688 -19.1194 -18.2300 -17.9102 -17.5245 -17.3479 -16.4849 -16.2976 -15.8350 -15.6424 -15.4514 -15.1886 -14.8364 -14.5074 -14.4621 -14.2470 -13.9526 -13.9356 -13.7004 -13.4408 -13.3990 -13.0924 -12.8041 -12.7560 -12.7054 -12.5554 -12.3460 -12.2428 -12.1344 -12.0848 -12.0507 -11.6873 -11.4795 -11.3069 -10.9904 -10.9290 -10.8667 -10.8392 -10.6049 -10.3564 -10.1718 -8.5940 0.3125 3.0430 3.2343 3.3960 3.5274 3.6781 3.7909 4.1982 4.2933 4.5080 4.5610 4.6795 4.8038 4.8680 4.9925 5.1841 5.2836 5.3296 5.3939 5.4787 5.6994 5.7193 5.7699 5.8682 5.8813 6.0307 6.1336 6.2316 6.3857 6.5390 6.6169 6.6555 6.8159 6.8881 7.0026 7.1689 7.3072 7.4300 7.5516 7.6474 7.7742 7.8642 7.8986 8.1061 8.2056 8.2660 8.4177 8.4843 8.6418 8.7878 8.9053 9.0014 9.0434 9.2369 9.4077 9.4990 9.6073 9.8419 9.9768 10.0972 10.2129 10.5360 10.5417 10.8941 10.9150 11.0016 11.0903 11.1435 11.3500 11.4289 11.8182 11.8853 11.9947 12.2316 12.2575 12.5035 12.5400 12.6700 12.8217 13.0126 13.0908 13.1849 13.1971 13.2744 13.4672 13.5455 13.6003 13.6846 13.8424 13.8842 14.0320 14.0811 14.1393 14.3613 14.4287 14.5133 14.6304 14.6785 14.7420 14.8339 14.9503 14.9966 15.0549 15.2504 15.3379 15.3759 15.3940 15.5108 15.5671 15.6430 15.7594 15.8023 15.8826 16.0287 16.1249 16.1794 16.2703 16.3038 16.5166 16.6444 16.8244 16.8873 17.0275 17.1532 17.3159 17.5010 17.6268 17.6458 17.9174 18.0647 18.0657 18.3029 18.4023 18.6223 18.7813 18.8084 19.1062 19.2249 19.3545 19.4747 19.6046 19.7392 19.9029 20.0726 20.1596 20.6549 20.8335 20.9342 21.0243 21.3819 21.7201 21.8112 22.0708 22.0979 22.3394 22.4193 22.5250 23.0239 23.1032 23.2608 23.4749 23.6567 23.7635 24.0520 24.2159 24.4224 24.6049 24.7060 24.9006 25.0817 25.1759 25.2382 25.4564 25.6324 25.7779 25.9264 26.0072 26.2719 26.4531 26.8611 27.0095 27.1538 27.2544 27.5072 27.6404 27.8942 27.9486 28.0615 28.1395 28.2597 28.3771 28.4627 28.7245 28.8376 29.0404 29.1209 29.2448 29.3459 29.3706 29.5092 29.5924 29.8404 29.9423 30.2441 30.3363 30.4917 30.6189 30.7630 30.8253 30.8978 30.9794 31.3670 31.5071 31.6912 31.8465 31.8998 32.0260 32.2088 32.3366 32.4746 32.5065 32.6952 32.7249 32.9139 33.2802 33.4099 33.5755 33.6511 33.6630 33.8811 34.1223 34.1378 34.3004 34.4036 34.6530 34.7191 34.8696 35.0301 35.1015 35.2567 35.3637 35.4870 35.6835 35.8501 36.0668 36.2812 36.4315 36.4624 36.6975 36.9445 37.1592 37.2079 37.4027 37.5713 37.6992 37.9176 38.0874 38.2270 38.3640 38.6680 38.9050 38.9844 39.1448 39.2201 39.3056 39.4681 40.0279 40.0873 40.1347 40.2915 40.3545 40.5088 40.6464 40.9078 41.0428 41.1356 41.1539 41.4656 41.4995 41.6039 41.8377 41.8624 41.9491 42.1135 42.2623 42.3130 42.4169 42.5073 42.6296 42.7690 42.8923 43.0198 43.0320 43.2484 43.3091 43.3747 43.5351 43.7074 43.7478 43.9572 44.0276 44.1679 44.3938 44.5144 44.6925 44.6989 44.9093 44.9771 45.1392 45.3726 45.5371 45.5900 45.6841 45.7266 46.0069 46.0709 46.2286 46.2913 46.5594 46.7437 46.9104 46.9836 47.0718 47.3389 47.5713 47.8424 47.9924 48.1884 48.2987 48.4237 48.6466 48.9065 49.0112 49.3939 49.8870 49.9636 50.2290 50.4774 50.6510 50.8668 51.2273 51.7834 51.7996 52.0156 52.3644 52.8045 53.0763 53.4126 53.5490 53.8530 54.6578 54.7428 55.0896 55.3869 55.9478 56.4363 56.9505 56.9966 57.2238 57.5935 58.0234 58.1726 58.2561 58.4242 58.4863 59.0231 59.3583 59.6315 59.9316 60.2385 60.4389 60.5941 60.7604 61.2024 61.4043 61.6328 61.8279 62.1055 62.3101 62.7196 62.9213 63.1914 63.8186 64.0055 64.0525 64.1384 65.0765 65.2959 65.5915 65.7268 66.2170 66.3425 67.1582 67.5853 68.6418 68.9308 69.1619 69.3010 69.5880 70.2026 70.3535 70.5169 70.7870 71.1664 71.1974 71.3440 71.3701 71.6998 71.7883 71.8680 71.9929 72.0498 72.2293 72.3935 72.7331 72.8329 73.1300 73.2273 73.3924 73.6035 74.0038 74.4110 74.6034 74.6512 74.8896 75.2238 75.5345 75.6565 75.8492 76.0966 76.3160 76.6129 76.8057 76.9665 77.3368 77.5842 77.6506 78.0522 78.1114 78.3441 78.4194 78.5929 78.8124 78.8802 79.2451 79.2855 79.3064 79.4622 79.6455 79.8102 79.9388 80.0461 80.1066 80.2746 80.4024 80.5798 80.7540 80.8967 80.9107 81.0830 81.2799 81.3092 81.6195 81.6352 81.7355 81.9047 82.2364 82.3325 82.5002 82.6838 82.8980 83.0624 83.2122 83.2938 83.3712 83.6202 83.8719 83.9377 84.1210 84.2120 84.4139 84.4613 84.4929 84.6957 84.8511 84.9319 85.0011 85.2613 85.3174 85.5391 85.5934 85.6568 85.9475 85.9991 86.1699 86.2918 86.6558 86.7674 86.9054 86.9902 87.0680 87.1109 87.3125 87.3950 87.7388 87.8799 88.0007 88.1679 88.3569 88.6316 88.8072 88.8640 88.9310 89.0998 89.1301 89.1739 89.3934 89.5049 89.7239 89.7467 89.8820 90.0313 90.0818 90.2752 90.4963 90.6344 90.9128 91.0865 91.1664 91.2888 91.5159 91.7424 92.0589 92.3389 92.4197 92.4718 92.5227 92.6545 92.7322 92.8280 93.0946 93.3515 93.5008 93.5728 93.7621 93.7904 94.0479 94.1931 94.4328 94.4486 94.6458 94.7695 94.9167 95.1836 95.3913 95.5978 95.6419 95.7181 95.8534 96.0191 96.2764 96.5756 96.8897 96.9972 97.1248 97.4089 97.4971 97.6373 97.8141 97.9486 98.0836 98.2819 98.3667 98.4665 98.7648 98.9207 98.9712 99.1323 99.3545 99.4927 99.5225 99.6985 99.8767 99.9326 100.2024 100.3750 100.3912 100.6483 100.8043 100.9975 101.2676 101.5369 101.5473 101.8285 102.1551 102.2650 102.3559 102.4160 102.5225 102.6578 102.8087 103.1047 103.1834 103.2994 103.5913 103.6933 103.8971 103.9403 104.0699 104.4727 104.7550 104.8154 104.9352 105.1678 105.2499 105.5034 105.8104 105.8879 106.0595 106.2784 106.5622 106.6950 106.9436 106.9944 107.4445 107.6068 107.6676 107.8105 107.9902 108.3002 108.3381 108.4584 108.7334 108.8822 109.0094 109.0969 109.2385 109.4848 109.6292 109.7233 109.7903 109.9453 110.0881 110.2708 110.4525 110.6844 110.9093 110.9619 111.0713 111.1285 111.3311 111.4593 111.5776 111.6822 111.7769 111.9743 112.1747 112.3895 112.4595 112.6199 112.7326 113.0157 113.1010 113.2172 113.3200 113.4431 113.6214 113.7961 113.8713 113.9592 114.0791 114.3765 114.4933 114.5966 114.8115 114.8418 114.9241 115.0056 115.3296 115.3538 115.5889 115.7085 116.0886 116.2128 116.3513 116.4894 116.5322 116.6294 116.7384 116.9075 117.0116 117.0989 117.1957 117.5037 117.6139 117.9719 118.0537 118.1140 118.3780 118.4329 118.5341 118.7115 118.8750 119.2684 119.4764 119.5200 119.7223 119.8860 120.0874 120.2221 120.3072 120.5616 120.6876 121.0491 121.1283 121.2790 121.3972 121.5935 121.6817 121.8374 121.9328 122.0435 122.1216 122.4489 122.4890 122.5993 122.8699 123.0329 123.3878 123.5874 124.0458 124.1747 124.4701 124.7971 125.0245 125.1082 125.3911 125.8168 125.9905 126.0942 126.3844 126.7816 126.9037 127.1118 127.2061 127.4926 127.7193 127.8565 128.0800 128.3501 128.5598 128.6985 129.0379 129.2883 129.3510 129.7733 129.7869 130.1920 130.4427 130.5562 130.8175 130.8609 131.0540 131.1550 131.5348 131.9899 132.3274 132.5164 132.7697 133.0802 133.1061 133.3757 133.4971 133.5465 133.7583 133.7866 133.9464 134.3695 134.3839 134.6523 134.8992 135.0716 135.1806 135.4510 135.6733 136.1243 136.5712 136.6854 136.7300 137.1708 137.3957 137.8499 137.9975 138.1469 138.4683 138.6666 138.9533 138.9912 139.7955 140.1934 140.3671 140.7051 141.0316 141.1751 141.4459 141.8379 142.1564 142.3315 142.4409 142.5400 142.9614 143.2272 143.2643 143.5938 143.6700 143.9079 144.0285 144.5669 144.6676 145.1380 145.4553 145.6119 145.8921 146.2110 146.4575 146.7609 147.1450 147.2307 147.4415 147.5911 147.8123 147.8875 148.1142 148.2148 148.4492 148.5188 148.7722 148.9801 149.0977 149.2340 149.3822 149.5104 149.7623 149.8765 150.4326 150.5546 150.7304 150.7539 150.9216 151.3459 151.4842 151.5750 152.0005 152.3092 152.4187 152.8557 153.0351 153.0718 153.1160 153.2086 153.4996 153.6859 154.0652 154.1109 154.2433 154.6777 154.8910 155.0622 155.2767 155.4034 155.8894 156.0909 156.6773 156.8838 157.0233 157.2277 157.3676 157.4022 157.5434 157.8201 157.8684 157.9230 158.5528 158.6065 158.8380 159.1214 159.3486 159.4450 160.1208 160.2517 160.5818 161.0953 161.3056 162.1372 162.5083 162.6361 163.0249 164.4303 166.7261 168.2926 172.2800 172.3599 173.1184 176.0645 178.2298 178.4852 182.9162 186.2651 186.6966 187.8139 192.1535 193.6421 196.1142 199.1825 205.5862 206.9949 625.9153 630.3633 633.7991 634.5768 636.3331 637.6213 638.4669 640.5397 642.3539 642.8191 643.6419 644.1189 646.1381 646.4157 648.4497 648.6616 651.7959 1198.7852 1210.2340 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 -0.286369 -0.485995 0.081884 -0.158968 -0.152677 -0.158326 0.081861 -0.147660 -0.331371 -0.308200 -0.295835 -0.112443 -0.167892 0.028024 -0.265678 -0.174854 0.461641 0.040888 -0.252455 0.055046 0.086719 0.077153 0.055928 0.078290 0.066107 0.070326 0.023824 0.098591 0.080551 0.083804 0.093982 0.094780 0.089796 0.092949 0.082415 0.081208 0.087070 0.088301 0.127228 0.111637 0.105444 0.104811 0.107839 0.112694 0.093966 0.092202 0.087595 0.087083 0.087088 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 8.2864 8.4860 5.9181 6.1590 6.1527 6.1583 5.9181 6.1477 6.3314 6.3082 6.2958 6.1124 6.1679 5.9720 6.2657 6.1749 5.5384 5.9591 6.2525 0.9450 0.9133 0.9228 0.9441 0.9217 0.9339 0.9297 0.9762 0.9014 0.9194 0.9162 0.9060 0.9052 0.9102 0.9071 0.9176 0.9188 0.9129 0.9117 0.8728 0.8884 0.8946 0.8952 0.8922 0.8873 0.9060 0.9078 0.9124 0.9129 0.9129 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 -0.2864 -0.4860 0.0819 -0.1590 -0.1527 -0.1583 0.0819 -0.1477 -0.3314 -0.3082 -0.2958 -0.1124 -0.1679 0.0280 -0.2657 -0.1749 0.4616 0.0409 -0.2525 0.0550 0.0867 0.0772 0.0559 0.0783 0.0661 0.0703 0.0238 0.0986 0.0806 0.0838 0.0940 0.0948 0.0898 0.0929 0.0824 0.0812 0.0871 0.0883 0.1272 0.1116 0.1054 0.1048 0.1078 0.1127 0.0940 0.0922 0.0876 0.0871 0.0871 2.1182 2.0199 3.7953 3.8859 3.8701 3.8791 3.8108 3.9258 3.9517 3.9285 3.9303 3.8467 3.9094 3.6760 3.9183 3.7732 4.1693 3.8498 3.9696 1.0132 1.0085 1.0080 1.0059 1.0099 1.0132 1.0121 1.0185 1.0070 1.0049 0.9968 1.0032 1.0036 1.0011 1.0055 1.0031 1.0029 1.0049 1.0056 1.0012 1.0213 0.9961 0.9964 1.0370 1.0334 0.9960 0.9968 1.0032 1.0034 1.0069 2.1182 2.0199 3.7953 3.8859 3.8701 3.8791 3.8108 3.9258 3.9517 3.9285 3.9303 3.8467 3.9094 3.6760 3.9183 3.7732 4.1693 3.8498 3.9696 1.0132 1.0085 1.0080 1.0059 1.0099 1.0132 1.0121 1.0185 1.0070 1.0049 0.9968 1.0032 1.0036 1.0011 1.0055 1.0031 1.0029 1.0049 1.0056 1.0012 1.0213 0.9961 0.9964 1.0370 1.0334 0.9960 0.9968 1.0032 1.0034 1.0069 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 1.2011 0.8592 1.8506 0.9476 0.9136 0.9236 1.0136 0.9121 1.0050 1.0125 0.9176 1.0234 0.9978 0.9437 1.0092 1.0079 0.9346 0.9383 1.0128 0.9476 0.9905 1.0135 0.9911 0.9993 0.9982 0.9948 0.9998 0.9875 0.9862 0.9994 1.0025 1.8388 0.9762 1.0609 0.9763 0.9353 1.6603 0.9838 0.9855 0.9911 1.0896 0.9907 0.9752 0.9817 0.9823 0.9898 0.9897 0.9883 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 -0.020379602 -816.449963634478 -15.78283 14.84923 -0.93360 18.17139 -17.61145 0.55993 -0.61299 1.13885 0.52586 1.20899 3.07301