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:4.3653,-2.3534,1.7018;4.2935,-1.8767,-.482;-3.2362,.0795,.0469;-2.4897,1.2428,.7016;-3.0458,2.6365,.4178;-3.0525,3.0027,-1.0621;-3.4926,4.4359,-1.3671;-2.5375,-1.2539,.3539;-4.6916,.0146,.4919;-2.5091,5.4679,-.826;-3.6755,4.6238,-2.8688;-1.1622,-1.3317,-.2137;-.0594,-1.585,.4994;1.2962,-1.6549,-.04;1.4664,-1.418,-1.5065;2.2842,-1.9276,.8412;3.719,-2.0404,.5752;5.7888,-2.5276,1.6563;6.1821,-3.9028,1.1673;-3.2169,.2123,-1.041;-1.4422,1.2204,.3833;-2.4769,1.0778,1.7851;-2.4376,3.3545,.9744;-4.0594,2.7332,.8193;-2.0514,2.8417,-1.4817;-3.7168,2.3176,-1.5986;-4.4637,4.6021,-.8847;-3.1367,-2.0618,-.0815;-2.5144,-1.4243,1.4346;-5.2448,.9119,.212;-5.205,-.8356,.039;-4.7664,-.0935,1.5769;-2.4055,5.4166,.2584;-2.8287,6.4827,-1.0705;-1.5162,5.3229,-1.2599;-2.734,4.4658,-3.4012;-4.4047,3.9199,-3.2747;-4.0216,5.6311,-3.1077;-1.0883,-1.163,-1.2847;-.1578,-1.7478,1.5692;1.0872,-.4297,-1.7721;.8765,-2.1404,-2.0735;2.4944,-1.4872,-1.8376;2.0021,-2.0843,1.8759;6.1145,-2.3838,2.6853;6.2489,-1.7448,1.0518;7.2651,-4.0075,1.2388;5.7327,-4.6849,1.7792;5.9016,-4.0708,.1283; 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 1384.2538855373 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 2.709e-05 Time for diagonalization 0.334 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.359 sec Total time needed 0.703 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:4.3653,-2.3534,1.7018;4.2935,-1.8768,-.482;-3.2362,.0795,.0469;-2.4897,1.2428,.7016;-3.0458,2.6365,.4178;-3.0525,3.0027,-1.0621;-3.4926,4.4359,-1.3671;-2.5375,-1.2539,.3539;-4.6916,.0146,.4919;-2.5091,5.4679,-.826;-3.6755,4.6238,-2.8688;-1.1622,-1.3317,-.2137;-.0594,-1.585,.4994;1.2962,-1.6549,-.04;1.4664,-1.418,-1.5065;2.2842,-1.9276,.8412;3.719,-2.0404,.5752;5.7888,-2.5276,1.6563;6.1821,-3.9028,1.1673;-3.2169,.2123,-1.041;-1.4422,1.2204,.3833;-2.4769,1.0778,1.7851;-2.4376,3.3545,.9744;-4.0594,2.7332,.8193;-2.0514,2.8417,-1.4817;-3.7168,2.3176,-1.5986;-4.4637,4.6021,-.8847;-3.1367,-2.0618,-.0815;-2.5144,-1.4243,1.4346;-5.2448,.9119,.212;-5.205,-.8356,.039;-4.7664,-.0935,1.5769;-2.4055,5.4166,.2584;-2.8287,6.4827,-1.0705;-1.5162,5.3229,-1.2599;-2.734,4.4658,-3.4012;-4.4047,3.9199,-3.2747;-4.0216,5.6311,-3.1077;-1.0883,-1.163,-1.2847;-.1578,-1.7478,1.5692;1.0872,-.4297,-1.7721;.8765,-2.1404,-2.0735;2.4944,-1.4872,-1.8376;2.0021,-2.0843,1.8759;6.1145,-2.3838,2.6853;6.2489,-1.7448,1.0518;7.2651,-4.0075,1.2388;5.7327,-4.6849,1.7792;5.9016,-4.0708,.1283; 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:4.3653,-2.3534,1.7018;4.2935,-1.8767,-.482;-3.2362,.0795,.0469;-2.4897,1.2428,.7016;-3.0458,2.6365,.4178;-3.0525,3.0027,-1.0621;-3.4926,4.4359,-1.3671;-2.5375,-1.2539,.3539;-4.6916,.0146,.4919;-2.5091,5.4679,-.826;-3.6755,4.6238,-2.8688;-1.1622,-1.3317,-.2137;-.0594,-1.585,.4994;1.2962,-1.6549,-.04;1.4664,-1.418,-1.5065;2.2842,-1.9276,.8412;3.719,-2.0404,.5752;5.7888,-2.5276,1.6563;6.1821,-3.9028,1.1673;-3.2169,.2123,-1.041;-1.4422,1.2204,.3833;-2.4769,1.0778,1.7851;-2.4376,3.3545,.9744;-4.0594,2.7332,.8193;-2.0514,2.8417,-1.4817;-3.7168,2.3176,-1.5986;-4.4637,4.6021,-.8847;-3.1367,-2.0618,-.0815;-2.5144,-1.4243,1.4346;-5.2448,.9119,.212;-5.205,-.8356,.039;-4.7664,-.0935,1.5769;-2.4055,5.4166,.2584;-2.8287,6.4827,-1.0705;-1.5162,5.3229,-1.2599;-2.734,4.4658,-3.4012;-4.4047,3.9199,-3.2747;-4.0216,5.6311,-3.1077;-1.0883,-1.163,-1.2847;-.1578,-1.7478,1.5692;1.0872,-.4297,-1.7721;.8765,-2.1404,-2.0735;2.4944,-1.4872,-1.8376;2.0021,-2.0843,1.8759;6.1145,-2.3838,2.6853;6.2489,-1.7448,1.0518;7.2651,-4.0075,1.2388;5.7327,-4.6849,1.7792;5.9016,-4.0708,.1283; 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 2962 GEPOL Volume 2100.2534 GEPOL Surface-area 1292.0014 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.8s -816.41478986 1384.25388554 -2200.66867539 -3853.87519773 1653.20652233 -0.02023746 -1628.86950379 812.45471393 2.00487421 74.000083230789 74.000083230789 148.000166461578 -82.315686433899 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 -524.5566 -522.9708 -283.3288 -280.9725 -280.6480 -279.8047 -279.6660 -279.5418 -279.4366 -279.3501 -279.3473 -279.2702 -279.1954 -279.0655 -279.0451 -279.0155 -278.9326 -278.8985 -278.8863 -33.4452 -30.9205 -26.0671 -25.4980 -24.9987 -24.3685 -23.8451 -23.0794 -22.4527 -21.5997 -21.4208 -21.2259 -20.8785 -19.5266 -19.0361 -18.0564 -17.8952 -17.6313 -17.3260 -16.5641 -16.1771 -15.7514 -15.5307 -15.3111 -15.2716 -14.8419 -14.7576 -14.3992 -14.1811 -14.0423 -13.9335 -13.6431 -13.6056 -13.1759 -13.0854 -13.0395 -12.7579 -12.7402 -12.7077 -12.6131 -12.2363 -12.1088 -11.9145 -11.7331 -11.6405 -11.4057 -11.2787 -11.0070 -10.9748 -10.8735 -10.7636 -10.5239 -10.4321 -10.2740 -8.6071 0.2622 3.2031 3.2800 3.4553 3.6946 3.8049 3.8765 4.1839 4.3667 4.4866 4.6111 4.7596 4.8113 4.9090 5.0453 5.0873 5.1154 5.2103 5.3884 5.4852 5.6476 5.6998 5.7386 5.8588 5.9780 6.0574 6.1856 6.3196 6.3851 6.4149 6.5741 6.5839 6.6912 6.9003 6.9739 7.0688 7.2352 7.3329 7.4932 7.5649 7.6844 7.7917 7.9018 7.9939 8.0908 8.3534 8.4720 8.6009 8.7192 8.7834 8.8044 8.9677 9.0164 9.1488 9.4565 9.5990 9.6357 9.7106 9.9019 9.9984 10.2210 10.4910 10.7757 10.8494 10.9340 11.0428 11.1026 11.2560 11.4341 11.6415 11.6938 11.8587 11.9675 12.2118 12.3196 12.3977 12.4207 12.5261 12.6811 12.9405 13.0269 13.1365 13.3249 13.3449 13.4335 13.4963 13.6359 13.6972 13.7971 13.8608 13.9212 14.0713 14.1360 14.1871 14.2967 14.4801 14.5961 14.6500 14.6654 14.7470 14.8082 14.8701 15.0133 15.0842 15.1288 15.1722 15.3159 15.3461 15.4176 15.5209 15.6218 15.6541 15.8969 15.9955 16.0370 16.0894 16.2016 16.2693 16.3483 16.5484 16.7303 16.8764 16.9245 17.1195 17.3435 17.4502 17.5380 17.7036 17.8967 17.9214 18.0535 18.3122 18.3849 18.4775 18.8589 18.9573 19.0883 19.1653 19.3363 19.4688 19.6701 19.8332 19.9000 20.1682 20.2694 20.4481 20.6802 20.9752 21.0692 21.2578 21.5000 21.6536 21.7741 22.0171 22.1457 22.1960 22.2725 22.4117 22.6401 22.9507 23.2629 23.4899 23.5330 23.9239 24.0139 24.3435 24.4456 24.7281 24.9964 25.1579 25.2365 25.3996 25.5522 25.7030 25.8517 25.9596 26.1691 26.3022 26.5591 26.7230 26.8433 26.8947 27.2259 27.3321 27.4820 27.5771 27.7628 27.8853 28.1328 28.2854 28.3104 28.5487 28.7729 28.8745 29.0509 29.1490 29.2445 29.3316 29.3684 29.4786 29.6564 29.8065 29.8364 29.9324 30.0907 30.2706 30.4811 30.5780 30.9374 31.0842 31.2317 31.4029 31.5252 31.6198 31.8503 31.9947 32.0944 32.2343 32.4368 32.5544 32.7238 32.9276 33.0282 33.1425 33.3133 33.4321 33.5156 33.5773 33.6784 33.7802 34.0936 34.1789 34.3139 34.4020 34.5537 34.6375 34.8460 35.0762 35.1043 35.2997 35.3510 35.4587 35.6552 35.9198 36.0157 36.0636 36.3014 36.4857 36.6684 36.9558 36.9934 37.3215 37.4447 37.6280 37.7138 37.8425 37.9867 38.0828 38.2749 38.6099 38.7123 39.0072 39.0784 39.3479 39.3934 39.5613 39.6353 39.9349 40.0820 40.2400 40.3296 40.5971 40.6815 40.7992 40.9038 41.0545 41.2751 41.3060 41.3529 41.4465 41.5172 41.6331 41.7777 42.0215 42.1009 42.2405 42.2816 42.4088 42.6158 42.7018 42.8518 43.0217 43.2362 43.2905 43.3455 43.4541 43.6527 43.7342 43.8169 44.0637 44.1232 44.1532 44.2775 44.4843 44.5449 44.5793 44.7019 44.7745 45.0030 45.2691 45.3349 45.4606 45.5499 45.6506 45.7890 45.9697 46.0852 46.1893 46.4140 46.5581 46.7090 47.1504 47.4113 47.4527 47.5669 47.8179 48.0663 48.2395 48.3947 48.5226 48.5440 48.9197 49.0185 49.2777 49.3273 49.5626 50.0391 50.2716 50.5700 50.8414 51.0449 51.2636 51.7195 52.1160 52.2805 52.5176 52.8227 53.0674 53.1939 53.7160 53.8603 54.3003 54.8365 55.1325 55.2498 55.5516 56.0667 56.3196 57.0312 57.5332 57.8672 58.1596 58.2624 58.4963 58.6217 59.1538 59.3666 59.8227 59.9926 60.2083 60.3759 60.5911 60.8106 60.9978 61.2530 61.3132 61.6514 62.1118 62.2417 62.6459 63.1139 63.2987 63.6586 63.6643 64.2393 64.6959 64.8027 65.3782 65.6948 65.7814 66.0776 66.2547 67.3086 67.6514 68.2474 68.6984 69.0613 69.5090 69.9532 70.0203 70.2202 70.3285 70.4530 70.7718 70.8368 71.1772 71.3353 71.5392 71.7964 71.9377 72.1774 72.3785 72.5874 72.7081 72.8870 72.9535 73.2891 73.4055 73.6034 73.8675 73.8993 74.0641 74.4560 74.5745 74.7022 75.2469 75.3455 75.4900 75.7272 75.9834 76.0751 76.5938 76.7654 76.9028 77.3642 77.4484 77.6268 77.8820 78.1086 78.1721 78.3491 78.4535 78.6173 78.9062 79.0169 79.1750 79.2870 79.4874 79.5734 79.6521 79.7161 79.9938 80.1485 80.1955 80.3357 80.6578 80.8215 80.9273 81.1253 81.1732 81.2830 81.3674 81.5479 81.6503 81.8770 81.9231 82.2145 82.3414 82.3833 82.4867 82.7597 82.8225 82.9457 83.1663 83.3164 83.4174 83.5366 83.6919 84.0476 84.1789 84.3289 84.3452 84.5020 84.8409 84.9012 84.9629 85.0551 85.3186 85.4000 85.4984 85.6217 85.7586 85.8147 85.9734 86.1592 86.2906 86.5351 86.7013 86.8113 86.9086 86.9649 87.1019 87.2155 87.5672 87.6737 87.7311 87.8565 88.1242 88.2228 88.3995 88.5944 88.7474 88.8101 88.9625 89.1249 89.1898 89.2850 89.3802 89.5301 89.6707 89.7981 89.9955 90.1127 90.2738 90.3502 90.5643 90.7217 90.8716 91.2631 91.4144 91.5198 91.6210 91.7937 92.0781 92.2845 92.5405 92.5475 92.7134 92.8857 92.9947 93.0779 93.2517 93.5248 93.6559 93.8209 93.9299 94.1612 94.2975 94.4356 94.5385 94.6601 94.8117 94.9346 94.9704 95.0598 95.3012 95.5425 95.6875 95.9356 96.0572 96.4305 96.4658 96.7313 96.9110 97.0213 97.1899 97.2623 97.5309 97.6716 97.9541 97.9967 98.1862 98.3058 98.6765 98.7304 98.9334 99.0276 99.1065 99.2925 99.4643 99.4836 99.5784 99.8792 100.0338 100.0489 100.3877 100.5030 100.6492 100.8151 101.0186 101.2637 101.2804 101.4657 101.8294 101.9139 102.0726 102.1060 102.2664 102.4983 102.5968 102.8386 102.8694 103.0365 103.3032 103.3917 103.6344 103.8025 103.8535 104.1969 104.4174 104.5726 104.6632 104.8898 105.1575 105.3447 105.4354 105.6781 105.9462 106.0287 106.5105 106.6574 106.9306 107.2156 107.2854 107.4311 107.6109 107.6589 107.7578 108.0243 108.0547 108.3179 108.5275 108.6019 108.6657 108.8382 109.0353 109.1792 109.2839 109.4101 109.6125 109.8916 109.9435 109.9837 110.2397 110.2971 110.5728 110.6544 110.8008 110.9101 110.9656 111.2692 111.3941 111.4200 111.5990 111.8282 111.9170 112.0229 112.2455 112.4008 112.6208 112.7288 112.9528 112.9950 113.2472 113.2912 113.4416 113.5541 113.5810 113.7227 113.8636 114.1814 114.2205 114.4316 114.4677 114.6737 114.8352 114.8776 115.1697 115.2495 115.3417 115.4817 115.5238 115.7280 115.9421 116.1137 116.3517 116.5984 116.6092 116.8179 116.8223 117.0589 117.1084 117.3520 117.4552 117.5404 117.8368 118.1028 118.2308 118.4543 118.5646 118.7506 118.9069 119.0760 119.1998 119.3908 119.4617 119.6145 119.6897 119.9581 120.2276 120.4281 120.5645 120.8867 121.0970 121.1824 121.3007 121.4583 121.5406 121.7000 121.9981 122.2260 122.3081 122.5226 122.6149 122.7133 122.9117 122.9785 123.2968 123.5268 123.7722 124.0401 124.2310 124.6297 124.6486 125.2089 125.3662 125.5364 125.9635 126.1752 126.3798 126.5655 126.6831 126.9350 127.2135 127.3731 127.4162 127.6545 128.0116 128.3442 128.5666 128.6101 128.8604 128.9959 129.2502 129.4162 129.5770 129.8054 129.8973 130.0833 130.4963 130.6756 130.7786 131.0652 131.3122 131.4465 131.8294 131.9778 132.3243 132.5168 132.6059 133.0478 133.3315 133.6341 133.6928 133.8946 134.1084 134.1979 134.3312 134.4129 134.6392 134.8092 135.2246 135.4329 135.5479 135.7848 136.0086 136.2213 136.3394 136.6686 136.8361 137.3623 137.3806 137.7979 137.9593 138.3769 138.4903 139.1417 139.2991 139.8651 140.0825 140.4524 140.5303 140.9783 141.1493 141.1731 141.4929 141.9076 142.2168 142.4456 142.5126 142.7423 142.8241 142.9710 143.0664 143.2989 143.6914 143.9401 144.2765 144.6290 144.7299 144.9851 145.3909 145.7780 145.9758 146.1691 146.5592 146.9289 147.3389 147.4080 147.6171 147.7363 147.9464 148.2951 148.4433 148.5227 148.7982 149.0165 149.0930 149.1551 149.2213 149.5146 149.7006 150.1542 150.2047 150.2147 150.4903 150.5981 150.7394 150.8852 151.2087 151.6096 151.9152 151.9822 152.2721 152.6895 152.8174 152.9051 153.0478 153.0953 153.3704 153.4036 154.0028 154.0363 154.2077 154.3107 154.5210 154.8593 155.0121 155.2009 155.5426 155.7705 156.1307 156.4890 156.5606 156.7161 156.9671 157.1167 157.3330 157.3913 157.7678 158.0620 158.2084 158.3984 158.7133 158.9728 159.1096 159.4668 159.8457 160.1551 160.5184 160.5842 160.9665 161.1726 161.5389 161.6735 162.6795 163.4336 164.3035 164.8753 168.4925 172.1286 172.6660 172.9430 176.5916 178.0896 179.4071 182.3368 185.4665 186.4343 187.8366 192.8576 193.3390 195.7885 199.0972 204.6474 206.8163 625.4508 629.9582 633.5879 634.8727 636.5196 637.7295 639.2473 639.9738 640.6630 642.0889 643.1911 643.7811 646.2064 646.4936 648.3995 648.7167 651.5973 1198.7754 1209.5260 -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 -0.299731 -0.515273 0.085657 -0.197846 -0.146198 -0.158161 0.068276 -0.131031 -0.323540 -0.303560 -0.293433 -0.132657 -0.150436 0.014815 -0.262091 -0.180406 0.490751 0.038196 -0.255169 0.048364 0.079332 0.081906 0.082818 0.071624 0.070463 0.071900 0.027033 0.096392 0.080918 0.091768 0.092947 0.088261 0.089761 0.090496 0.082140 0.080441 0.087003 0.090370 0.127765 0.115535 0.106725 0.106980 0.107082 0.116452 0.109049 0.087689 0.095444 0.088202 0.086975 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 8.2997 8.5153 5.9143 6.1978 6.1462 6.1582 5.9317 6.1310 6.3235 6.3036 6.2934 6.1327 6.1504 5.9852 6.2621 6.1804 5.5092 5.9618 6.2552 0.9516 0.9207 0.9181 0.9172 0.9284 0.9295 0.9281 0.9730 0.9036 0.9191 0.9082 0.9071 0.9117 0.9102 0.9095 0.9179 0.9196 0.9130 0.9096 0.8722 0.8845 0.8933 0.8930 0.8929 0.8835 0.8910 0.9123 0.9046 0.9118 0.9130 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 -0.2997 -0.5153 0.0857 -0.1978 -0.1462 -0.1582 0.0683 -0.1310 -0.3235 -0.3036 -0.2934 -0.1327 -0.1504 0.0148 -0.2621 -0.1804 0.4908 0.0382 -0.2552 0.0484 0.0793 0.0819 0.0828 0.0716 0.0705 0.0719 0.0270 0.0964 0.0809 0.0918 0.0929 0.0883 0.0898 0.0905 0.0821 0.0804 0.0870 0.0904 0.1278 0.1155 0.1067 0.1070 0.1071 0.1165 0.1090 0.0877 0.0954 0.0882 0.0870 2.1127 1.9793 3.7401 3.9104 3.8828 3.8642 3.8215 3.9129 3.9553 3.9301 3.9235 3.8743 3.9057 3.7020 3.9186 3.7685 4.1445 3.8484 3.9161 1.0201 1.0090 1.0115 1.0124 1.0032 1.0118 1.0105 1.0177 1.0053 1.0159 1.0003 1.0050 1.0007 1.0038 1.0040 1.0027 1.0032 1.0053 1.0048 1.0035 1.0227 0.9962 0.9957 1.0353 1.0330 0.9956 1.0122 1.0070 1.0042 1.0142 2.1127 1.9793 3.7401 3.9104 3.8828 3.8642 3.8215 3.9129 3.9553 3.9301 3.9235 3.8743 3.9057 3.7020 3.9186 3.7685 4.1445 3.8484 3.9161 1.0201 1.0090 1.0115 1.0124 1.0032 1.0118 1.0105 1.0177 1.0053 1.0159 1.0003 1.0050 1.0007 1.0038 1.0040 1.0027 1.0032 1.0053 1.0048 1.0035 1.0227 0.9962 0.9957 1.0353 1.0330 0.9956 1.0122 1.0070 1.0042 1.0142 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 1.1934 0.8639 1.8130 0.9280 0.9128 0.9272 1.0124 0.9387 1.0071 1.0036 0.9102 1.0118 1.0125 0.9468 1.0010 1.0075 0.9398 0.9367 1.0124 0.9590 0.9964 1.0110 0.9985 1.0017 0.9898 0.9941 0.9992 0.9869 0.9864 0.9995 1.0013 1.8473 0.9703 1.0688 0.9698 0.9355 1.6594 0.9835 0.9829 0.9921 1.0989 0.9842 0.9553 0.9808 0.9961 0.9835 0.9870 0.9911 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 -0.019266571 -816.434056426884 -24.57587 23.41370 -1.16217 18.94651 -18.96314 -0.01663 -5.89417 6.42841 0.53424 1.27920 3.25146