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:3.8941,-.9064,.6687;3.3357,-2.4731,-.8173;-4.1097,-.4788,-.0933;-3.3522,.5457,-.9436;-2.6923,1.6874,-.1767;-1.8519,2.5752,-1.0874;-1.1422,3.7346,-.3853;-3.2086,-1.1687,.9464;-5.3295,.1242,.5922;-.0965,3.2471,.6127;-.5001,4.6619,-1.4114;-1.9772,-1.7529,.3449;-.7345,-1.3774,.6661;.4895,-1.8849,.0522;.3473,-2.9423,-.9953;1.6517,-1.3447,.4791;3.0066,-1.6609,.0201;5.281,-1.0769,.3505;6.0748,-.1428,1.2287;-4.4654,-1.2561,-.7797;-4.044,.9614,-1.6842;-2.5827,.0239,-1.523;-2.0632,1.2796,.6185;-3.4522,2.2985,.3213;-1.1008,1.9599,-1.598;-2.4958,2.9791,-1.8769;-1.8964,4.3105,.1652;-3.7897,-1.9682,1.4192;-2.9415,-.4677,1.7416;-5.0484,.8768,1.3316;-5.9935,.6034,-.1301;-5.9099,-.6407,1.1123;-.5326,2.6512,1.4158;.4229,4.085,1.0824;.6587,2.6289,.119;.2606,4.1374,-1.9956;-1.2377,5.0568,-2.1131;-.0139,5.5146,-.933;-2.1359,-2.5058,-.4225;-.6042,-.6147,1.4293;-.1928,-3.8018,-.5941;1.2957,-3.2907,-1.3846;-.2441,-2.5636,-1.8315;1.5995,-.5812,1.2474;5.4494,-.8528,-.7056;5.5773,-2.1143,.5229;7.1355,-.2572,1.0046;5.8096,.9005,1.0541;5.9334,-.3652,2.2869; 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 1443.3001924515 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 2.702e-05 Time for diagonalization 0.365 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.339 sec Total time needed 0.713 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:3.8941,-.9064,.6687;3.3357,-2.4731,-.8173;-4.1097,-.4788,-.0933;-3.3522,.5457,-.9436;-2.6923,1.6874,-.1767;-1.8519,2.5752,-1.0874;-1.1422,3.7346,-.3853;-3.2086,-1.1687,.9464;-5.3295,.1242,.5922;-.0965,3.2471,.6127;-.5001,4.6619,-1.4114;-1.9772,-1.7529,.3449;-.7345,-1.3774,.6661;.4895,-1.8849,.0522;.3473,-2.9423,-.9953;1.6517,-1.3447,.4791;3.0066,-1.6609,.0201;5.281,-1.0769,.3505;6.0748,-.1428,1.2287;-4.4654,-1.2561,-.7797;-4.044,.9614,-1.6842;-2.5827,.0239,-1.523;-2.0632,1.2796,.6185;-3.4522,2.2985,.3213;-1.1008,1.9599,-1.598;-2.4958,2.9791,-1.8769;-1.8964,4.3105,.1652;-3.7897,-1.9682,1.4193;-2.9415,-.4677,1.7416;-5.0484,.8768,1.3316;-5.9936,.6034,-.1301;-5.9099,-.6407,1.1123;-.5326,2.6512,1.4158;.4229,4.085,1.0824;.6587,2.6289,.119;.2607,4.1374,-1.9956;-1.2377,5.0568,-2.1131;-.0139,5.5146,-.933;-2.1359,-2.5058,-.4225;-.6042,-.6147,1.4293;-.1928,-3.8018,-.5941;1.2957,-3.2907,-1.3846;-.2441,-2.5636,-1.8315;1.5995,-.5812,1.2474;5.4494,-.8528,-.7056;5.5773,-2.1143,.5229;7.1355,-.2572,1.0046;5.8096,.9005,1.0541;5.9334,-.3652,2.2869; 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:3.8941,-.9064,.6687;3.3357,-2.4731,-.8173;-4.1097,-.4788,-.0933;-3.3522,.5457,-.9436;-2.6923,1.6874,-.1767;-1.8519,2.5752,-1.0874;-1.1422,3.7346,-.3853;-3.2086,-1.1687,.9464;-5.3295,.1242,.5922;-.0965,3.2471,.6127;-.5001,4.6619,-1.4114;-1.9772,-1.7529,.3449;-.7345,-1.3774,.6661;.4895,-1.8849,.0522;.3473,-2.9423,-.9953;1.6517,-1.3447,.4791;3.0066,-1.6609,.0201;5.281,-1.0769,.3505;6.0748,-.1428,1.2287;-4.4654,-1.2561,-.7797;-4.044,.9614,-1.6842;-2.5827,.0239,-1.523;-2.0632,1.2796,.6185;-3.4522,2.2985,.3213;-1.1008,1.9599,-1.598;-2.4958,2.9791,-1.8769;-1.8964,4.3105,.1652;-3.7897,-1.9682,1.4192;-2.9415,-.4677,1.7416;-5.0484,.8768,1.3316;-5.9935,.6034,-.1301;-5.9099,-.6407,1.1123;-.5326,2.6512,1.4158;.4229,4.085,1.0824;.6587,2.6289,.119;.2606,4.1374,-1.9956;-1.2377,5.0568,-2.1131;-.0139,5.5146,-.933;-2.1359,-2.5058,-.4225;-.6042,-.6147,1.4293;-.1928,-3.8018,-.5941;1.2957,-3.2907,-1.3846;-.2441,-2.5636,-1.8315;1.5995,-.5812,1.2474;5.4494,-.8528,-.7056;5.5773,-2.1143,.5229;7.1355,-.2572,1.0046;5.8096,.9005,1.0541;5.9334,-.3652,2.2869; 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 2953 GEPOL Volume 2121.9801 GEPOL Surface-area 1302.3580 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.8s -816.42946217 1443.30019245 -2259.72965462 -3971.92447978 1712.19482517 -0.01695728 -1628.87796701 812.44850484 2.00489995 73.999958851453 73.999958851453 147.999917702907 -82.313047916963 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 -524.5099 -522.8690 -283.2136 -280.9777 -280.6069 -279.8066 -279.6530 -279.5556 -279.5136 -279.3783 -279.3717 -279.2579 -279.2341 -279.0890 -279.0603 -279.0483 -278.9805 -278.9217 -278.9209 -33.4218 -30.8475 -26.0679 -25.4995 -25.0218 -24.4118 -23.8323 -23.1648 -22.4332 -21.6092 -21.4415 -21.2074 -20.6641 -19.4684 -19.1199 -18.2309 -17.9117 -17.5213 -17.3495 -16.4849 -16.2982 -15.8355 -15.6435 -15.4508 -15.1871 -14.8386 -14.5084 -14.4622 -14.2463 -13.9503 -13.9362 -13.7010 -13.4380 -13.3967 -13.0931 -12.8033 -12.7556 -12.7056 -12.5542 -12.3460 -12.2457 -12.1350 -12.0868 -12.0491 -11.6886 -11.4734 -11.3091 -10.9932 -10.9283 -10.8675 -10.8409 -10.6028 -10.3529 -10.1718 -8.5930 0.3118 3.0461 3.2311 3.3977 3.5216 3.6788 3.7955 4.2022 4.2887 4.5018 4.5537 4.6773 4.8005 4.8706 4.9897 5.1804 5.2811 5.3268 5.3967 5.4980 5.6986 5.7216 5.7754 5.8618 5.8973 6.0312 6.1431 6.2330 6.3844 6.5506 6.6150 6.6526 6.8280 6.8855 7.0035 7.1756 7.3033 7.4315 7.5567 7.6480 7.7779 7.8820 7.8992 8.1197 8.2073 8.2719 8.4158 8.4983 8.6597 8.7913 8.9057 9.0051 9.0437 9.2378 9.4034 9.5062 9.6185 9.8476 10.0006 10.0967 10.2325 10.5332 10.5368 10.8973 10.9205 11.0073 11.1023 11.1555 11.3713 11.4308 11.8329 11.8810 11.9956 12.2440 12.2701 12.5126 12.5498 12.6797 12.8303 13.0043 13.1044 13.2011 13.2110 13.2815 13.4729 13.5418 13.6033 13.6912 13.8450 13.8968 14.0311 14.0788 14.1427 14.3727 14.4458 14.5147 14.6324 14.6827 14.7474 14.8531 14.9539 14.9970 15.0701 15.2595 15.3452 15.3812 15.3960 15.5127 15.5796 15.6517 15.7680 15.8069 15.9062 16.0420 16.1164 16.2278 16.3042 16.3232 16.5205 16.6815 16.8369 16.8972 17.0466 17.1414 17.3007 17.5114 17.6445 17.6600 17.8940 18.0504 18.0820 18.3082 18.4215 18.6328 18.7853 18.7970 19.1162 19.2192 19.3688 19.4733 19.6052 19.7429 19.9236 20.0621 20.1616 20.6728 20.8303 20.9301 21.0357 21.4095 21.7429 21.8158 22.1022 22.1105 22.3559 22.4137 22.5273 23.0201 23.1139 23.2784 23.4978 23.6556 23.7786 24.0655 24.2368 24.4243 24.6013 24.7375 24.9234 25.0870 25.1832 25.2627 25.4860 25.6469 25.7971 25.9397 26.0037 26.3015 26.4857 26.8778 27.0238 27.1492 27.2735 27.5145 27.6480 27.9054 27.9673 28.0891 28.1262 28.2594 28.3799 28.4822 28.7227 28.8415 29.0605 29.1232 29.2466 29.3556 29.3725 29.4887 29.6174 29.8581 29.9418 30.2699 30.3319 30.4871 30.6243 30.7700 30.8413 30.8940 30.9969 31.4001 31.5261 31.6845 31.8694 31.8907 32.0299 32.2290 32.3333 32.4623 32.5178 32.7157 32.7376 32.9182 33.2819 33.4126 33.5786 33.6661 33.6804 33.8838 34.1111 34.1577 34.3209 34.4218 34.6565 34.7271 34.8668 35.0555 35.1373 35.2755 35.3880 35.5003 35.7011 35.8493 36.0692 36.2722 36.4446 36.4653 36.7190 36.9567 37.1879 37.2344 37.4149 37.5691 37.7175 37.9238 38.0959 38.2230 38.3917 38.6873 38.9167 38.9993 39.1484 39.2209 39.2881 39.5030 40.0425 40.1159 40.1283 40.2767 40.3616 40.5327 40.6519 40.9138 41.0605 41.1494 41.1538 41.4796 41.5085 41.6155 41.8340 41.8587 41.9480 42.1238 42.2838 42.3299 42.4192 42.5186 42.6321 42.7729 42.9076 43.0344 43.0589 43.2495 43.3313 43.3719 43.5635 43.7162 43.7411 43.9621 44.0385 44.2117 44.3980 44.5343 44.6942 44.7351 44.9115 44.9988 45.1550 45.3704 45.5423 45.5918 45.6762 45.7683 46.0320 46.1088 46.2404 46.3079 46.5606 46.7413 46.9293 46.9861 47.0762 47.3515 47.6063 47.8583 48.0049 48.1907 48.3424 48.4356 48.6662 48.9059 49.0629 49.4267 49.9187 49.9783 50.2542 50.5053 50.6478 50.8799 51.2900 51.7741 51.8008 52.0141 52.3737 52.8565 53.1124 53.4385 53.5689 53.9080 54.6537 54.7642 55.0899 55.3996 55.9591 56.4501 56.9591 56.9991 57.2283 57.6565 58.0597 58.1825 58.2776 58.4264 58.5143 59.0034 59.3621 59.6149 59.9538 60.2576 60.4338 60.6035 60.7736 61.2203 61.4166 61.6374 61.8360 62.1291 62.3246 62.7304 62.9414 63.2066 63.8243 63.9922 64.0568 64.1527 65.0954 65.2904 65.5784 65.7248 66.2265 66.3554 67.1773 67.5896 68.6595 68.9238 69.1796 69.3077 69.5866 70.2143 70.3661 70.5276 70.7912 71.1628 71.1948 71.3445 71.3710 71.7243 71.7955 71.8726 72.0048 72.0608 72.2467 72.4136 72.7477 72.8313 73.1299 73.2296 73.3951 73.6101 74.0057 74.4051 74.6143 74.6571 74.9168 75.2168 75.5129 75.6668 75.8595 76.0945 76.3461 76.5991 76.8116 76.9636 77.3391 77.5720 77.6538 78.0609 78.1379 78.3665 78.4244 78.6033 78.8264 78.8774 79.2528 79.2881 79.3161 79.4618 79.6560 79.8107 79.9498 80.0637 80.1009 80.2807 80.4049 80.5859 80.7501 80.9012 80.9093 81.0820 81.2840 81.3089 81.6207 81.6434 81.7426 81.9158 82.2488 82.3452 82.4941 82.6581 82.8969 83.0459 83.2217 83.2991 83.3880 83.6294 83.8960 83.9336 84.1150 84.2088 84.4116 84.4793 84.5073 84.7234 84.8656 84.9429 85.0178 85.2721 85.3168 85.5584 85.6121 85.6573 85.9486 85.9979 86.1728 86.2993 86.6579 86.7693 86.9151 87.0133 87.0911 87.1107 87.3238 87.3976 87.7479 87.8978 87.9918 88.1689 88.3399 88.6557 88.8310 88.8887 88.9295 89.0908 89.1440 89.1935 89.4178 89.5219 89.7273 89.7527 89.8756 90.0315 90.0808 90.2821 90.5057 90.6556 90.9171 91.0851 91.1863 91.2903 91.5062 91.7626 92.0835 92.3405 92.4416 92.5051 92.5286 92.6425 92.7556 92.8434 93.1025 93.3612 93.5227 93.6025 93.7744 93.8313 94.0818 94.2111 94.4240 94.4473 94.6533 94.7763 94.9292 95.1950 95.4156 95.6200 95.6747 95.7267 95.8688 96.0358 96.3116 96.5775 96.9158 97.0039 97.1364 97.4169 97.5155 97.6381 97.8270 97.9482 98.0787 98.2907 98.3641 98.4908 98.7776 98.9266 98.9779 99.1406 99.3616 99.4941 99.5272 99.7071 99.8870 99.9354 100.2127 100.3801 100.4077 100.6550 100.8201 101.0154 101.2839 101.5419 101.5638 101.8469 102.1804 102.2666 102.3792 102.4303 102.5185 102.6775 102.8201 103.0979 103.1966 103.3164 103.5879 103.7187 103.8956 103.9476 104.0903 104.4650 104.7690 104.8141 104.9376 105.1615 105.2576 105.5191 105.8165 105.9041 106.0554 106.2753 106.5685 106.6966 106.9335 106.9987 107.4484 107.6071 107.6657 107.8227 107.9827 108.3072 108.3686 108.4631 108.7470 108.8923 109.0057 109.1079 109.2353 109.4888 109.6371 109.7189 109.8022 109.9457 110.0874 110.2883 110.4482 110.6890 110.9205 110.9659 111.0805 111.1274 111.3410 111.4851 111.5932 111.6839 111.7731 111.9966 112.1848 112.3933 112.4694 112.6376 112.7335 113.0251 113.1057 113.2172 113.3333 113.4329 113.6367 113.8110 113.8888 113.9711 114.1010 114.3766 114.4977 114.6173 114.8270 114.8560 114.9221 115.0252 115.3462 115.3684 115.5918 115.7307 116.1064 116.2016 116.3490 116.5134 116.5360 116.6572 116.7468 116.9077 117.0437 117.1114 117.2230 117.5099 117.6461 117.9822 118.0608 118.1221 118.3788 118.4320 118.5585 118.7275 118.8673 119.2631 119.4775 119.5175 119.7273 119.8964 120.0736 120.2322 120.3097 120.5548 120.7147 121.0339 121.1215 121.3020 121.4087 121.6036 121.6830 121.8515 121.9453 122.0599 122.1338 122.4672 122.5192 122.6057 122.8946 123.0595 123.3980 123.5817 124.0363 124.2018 124.4897 124.8010 125.0271 125.1057 125.3911 125.8382 125.9672 126.0994 126.3916 126.7775 126.9059 127.1117 127.2083 127.4828 127.7144 127.8813 128.1063 128.3600 128.5496 128.7157 129.0331 129.3021 129.3741 129.7778 129.8022 130.1689 130.4580 130.5804 130.8165 130.8674 131.0603 131.1562 131.5484 131.9893 132.3252 132.5328 132.7705 133.0899 133.1200 133.3726 133.4993 133.5577 133.7594 133.7994 133.9363 134.3818 134.3988 134.6876 134.8980 135.0774 135.1896 135.4639 135.6749 136.1040 136.5798 136.6984 136.7384 137.1658 137.4014 137.8571 138.0407 138.1481 138.4883 138.6982 138.9539 138.9911 139.7985 140.2056 140.3532 140.7089 141.0188 141.1612 141.4526 141.8311 142.1649 142.3132 142.4551 142.5425 142.9692 143.2283 143.2691 143.5966 143.6637 143.9092 144.0414 144.5643 144.6792 145.1412 145.4615 145.6188 145.9149 146.2381 146.4615 146.7695 147.1596 147.2218 147.4462 147.5959 147.8173 147.9011 148.1148 148.2131 148.4508 148.5215 148.7886 148.9859 149.1019 149.2471 149.3871 149.5327 149.7733 149.8776 150.4244 150.5459 150.7276 150.7617 150.9274 151.3461 151.4765 151.5591 152.0084 152.2955 152.4118 152.8575 153.0310 153.0692 153.1185 153.2071 153.4998 153.6716 154.0599 154.1166 154.2588 154.6872 154.8872 155.0780 155.2759 155.3991 155.8778 156.1133 156.6792 156.8847 157.0096 157.2365 157.3593 157.3964 157.5323 157.8286 157.8733 157.9245 158.5461 158.6410 158.8412 159.1235 159.3508 159.4457 160.1113 160.2427 160.5902 161.1119 161.3088 162.1427 162.5239 162.6125 163.0622 164.4419 166.7339 168.2923 172.2887 172.3555 173.1154 176.0652 178.2315 178.4878 182.9222 186.2696 186.6967 187.8152 192.1561 193.6459 196.1174 199.1864 205.5951 206.9955 625.9308 630.3795 633.8087 634.6152 636.3407 637.6295 638.5019 640.5705 642.3699 642.8422 643.6466 644.1321 646.1601 646.4179 648.4621 648.6485 651.8066 1198.7907 1210.2431 -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 -0.286486 -0.486010 0.080234 -0.157908 -0.154503 -0.159003 0.082689 -0.146335 -0.331042 -0.308757 -0.295843 -0.112055 -0.170019 0.029557 -0.265733 -0.175137 0.462200 0.040759 -0.252433 0.054928 0.087208 0.076797 0.056251 0.078851 0.066122 0.071098 0.023817 0.098515 0.080158 0.083895 0.093852 0.094806 0.089759 0.093487 0.082039 0.081273 0.087090 0.088213 0.127498 0.111643 0.104867 0.107796 0.105476 0.112424 0.093815 0.092388 0.087097 0.087585 0.087080 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 8.2865 8.4860 5.9198 6.1579 6.1545 6.1590 5.9173 6.1463 6.3310 6.3088 6.2958 6.1121 6.1700 5.9704 6.2657 6.1751 5.5378 5.9592 6.2524 0.9451 0.9128 0.9232 0.9437 0.9211 0.9339 0.9289 0.9762 0.9015 0.9198 0.9161 0.9061 0.9052 0.9102 0.9065 0.9180 0.9187 0.9129 0.9118 0.8725 0.8884 0.8951 0.8922 0.8945 0.8876 0.9062 0.9076 0.9129 0.9124 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 -0.2865 -0.4860 0.0802 -0.1579 -0.1545 -0.1590 0.0827 -0.1463 -0.3310 -0.3088 -0.2958 -0.1121 -0.1700 0.0296 -0.2657 -0.1751 0.4622 0.0408 -0.2524 0.0549 0.0872 0.0768 0.0563 0.0789 0.0661 0.0711 0.0238 0.0985 0.0802 0.0839 0.0939 0.0948 0.0898 0.0935 0.0820 0.0813 0.0871 0.0882 0.1275 0.1116 0.1049 0.1078 0.1055 0.1124 0.0938 0.0924 0.0871 0.0876 0.0871 2.1180 2.0198 3.7987 3.8843 3.8700 3.8789 3.8101 3.9260 3.9518 3.9289 3.9299 3.8453 3.9088 3.6721 3.9184 3.7723 4.1689 3.8499 3.9697 1.0132 1.0084 1.0082 1.0061 1.0101 1.0132 1.0119 1.0185 1.0070 1.0050 0.9969 1.0032 1.0036 1.0011 1.0057 1.0030 1.0029 1.0049 1.0056 1.0011 1.0211 0.9965 1.0370 0.9961 1.0335 0.9961 0.9968 1.0069 1.0032 1.0034 2.1180 2.0198 3.7987 3.8843 3.8700 3.8789 3.8101 3.9260 3.9518 3.9289 3.9299 3.8453 3.9088 3.6721 3.9184 3.7723 4.1689 3.8499 3.9697 1.0132 1.0084 1.0082 1.0061 1.0101 1.0132 1.0119 1.0185 1.0070 1.0050 0.9969 1.0032 1.0036 1.0011 1.0057 1.0030 1.0029 1.0049 1.0056 1.0011 1.0211 0.9965 1.0370 0.9961 1.0335 0.9961 0.9968 1.0069 1.0032 1.0034 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 1.2012 0.8593 1.8504 0.9478 0.9149 0.9239 1.0132 0.9114 1.0044 1.0129 0.9176 1.0245 0.9969 0.9434 1.0096 1.0074 0.9347 0.9379 1.0127 0.9472 0.9906 1.0134 0.9912 0.9991 0.9980 0.9946 0.9999 0.9877 0.9863 0.9994 1.0025 1.8375 0.9768 1.0595 0.9775 0.9354 1.6592 0.9857 0.9911 0.9837 1.0896 0.9913 0.9751 0.9817 0.9824 0.9883 0.9899 0.9897 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 -0.020514202 -816.449976368233 -15.58692 14.65050 -0.93643 17.96984 -17.41045 0.55938 -0.58660 1.10929 0.52269 1.20955 3.07443