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:4.0001,-.7931,.6963;3.5245,-2.4178,-.7631;-3.9554,-.509,-.2742;-3.1872,.5905,-1.0155;-2.659,1.7305,-.1506;-1.7797,2.6917,-.9432;-1.1495,3.8153,-.1177;-3.096,-1.2216,.785;-5.2445,.003,.358;-.1386,4.5905,-.9552;-2.1942,4.7627,.4624;-1.8344,-1.7775,.2207;-.6088,-1.3887,.5882;.6424,-1.8803,.0168;.5517,-2.9463,-1.0277;1.7807,-1.3123,.471;3.1547,-1.5972,.0482;5.4043,-.917,.4401;6.034,-2.0467,1.2236;-4.2314,-1.2596,-1.0241;-3.8395,1.0049,-1.7916;-2.3476,.1346,-1.5507;-2.0731,1.3316,.6841;-3.4972,2.2705,.2979;-.9774,2.1139,-1.4162;-2.3587,3.1315,-1.7646;-.6083,3.3536,.7176;-3.6894,-2.0411,1.2055;-2.8731,-.5432,1.6127;-5.0511,.7128,1.1649;-5.8748,.5052,-.3788;-5.8282,-.8167,.782;-.6211,5.0787,-1.8061;.6409,3.9361,-1.3511;.3547,5.3686,-.3689;-2.7759,5.238,-.3322;-2.896,4.2527,1.1239;-1.7254,5.5581,1.0454;-1.9553,-2.527,-.5569;-.5152,-.6304,1.3612;.0082,-3.8096,-.6394;1.5182,-3.285,-1.3792;-.0134,-2.5821,-1.8882;1.6903,-.5432,1.2298;5.8241,.0389,.7512;5.5894,-1.0253,-.63;5.8617,-1.9318,2.2942;5.6624,-3.0234,.9153;7.1124,-2.036,1.059; 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 1428.9104541546 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 2.757e-05 Time for diagonalization 0.335 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.336 sec Total time needed 0.682 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:4.0001,-.7931,.6963;3.5245,-2.4178,-.7631;-3.9554,-.509,-.2742;-3.1872,.5905,-1.0155;-2.659,1.7305,-.1506;-1.7797,2.6917,-.9432;-1.1495,3.8153,-.1177;-3.096,-1.2216,.785;-5.2445,.003,.358;-.1386,4.5905,-.9552;-2.1942,4.7627,.4624;-1.8344,-1.7775,.2206;-.6088,-1.3887,.5882;.6424,-1.8803,.0168;.5517,-2.9463,-1.0277;1.7807,-1.3123,.471;3.1547,-1.5972,.0482;5.4043,-.917,.4401;6.034,-2.0467,1.2236;-4.2314,-1.2596,-1.0241;-3.8395,1.0049,-1.7916;-2.3476,.1346,-1.5507;-2.0731,1.3316,.6841;-3.4972,2.2705,.2979;-.9774,2.1139,-1.4162;-2.3587,3.1315,-1.7646;-.6083,3.3536,.7176;-3.6894,-2.0411,1.2055;-2.8731,-.5432,1.6127;-5.0511,.7128,1.1649;-5.8748,.5052,-.3788;-5.8282,-.8167,.782;-.6211,5.0787,-1.8061;.6409,3.9361,-1.3511;.3547,5.3686,-.3689;-2.7759,5.238,-.3322;-2.896,4.2527,1.1239;-1.7254,5.5581,1.0454;-1.9553,-2.527,-.5569;-.5152,-.6304,1.3612;.0082,-3.8096,-.6394;1.5182,-3.285,-1.3792;-.0134,-2.5821,-1.8882;1.6903,-.5432,1.2298;5.8241,.0389,.7512;5.5894,-1.0253,-.63;5.8617,-1.9318,2.2942;5.6624,-3.0234,.9153;7.1124,-2.036,1.059; 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:4.0001,-.7931,.6963;3.5245,-2.4178,-.7631;-3.9554,-.509,-.2742;-3.1872,.5905,-1.0155;-2.659,1.7305,-.1506;-1.7797,2.6917,-.9432;-1.1495,3.8153,-.1177;-3.096,-1.2216,.785;-5.2445,.003,.358;-.1386,4.5905,-.9552;-2.1942,4.7627,.4624;-1.8344,-1.7775,.2207;-.6088,-1.3887,.5882;.6424,-1.8803,.0168;.5517,-2.9463,-1.0277;1.7807,-1.3123,.471;3.1547,-1.5972,.0482;5.4043,-.917,.4401;6.034,-2.0467,1.2236;-4.2314,-1.2596,-1.0241;-3.8395,1.0049,-1.7916;-2.3476,.1346,-1.5507;-2.0731,1.3316,.6841;-3.4972,2.2705,.2979;-.9774,2.1139,-1.4162;-2.3587,3.1315,-1.7646;-.6083,3.3536,.7176;-3.6894,-2.0411,1.2055;-2.8731,-.5432,1.6127;-5.0511,.7128,1.1649;-5.8748,.5052,-.3788;-5.8282,-.8167,.782;-.6211,5.0787,-1.8061;.6409,3.9361,-1.3511;.3547,5.3686,-.3689;-2.7759,5.238,-.3322;-2.896,4.2527,1.1239;-1.7254,5.5581,1.0454;-1.9553,-2.527,-.5569;-.5152,-.6304,1.3612;.0082,-3.8096,-.6394;1.5182,-3.285,-1.3792;-.0134,-2.5821,-1.8882;1.6903,-.5432,1.2298;5.8241,.0389,.7512;5.5894,-1.0253,-.63;5.8617,-1.9318,2.2942;5.6624,-3.0234,.9153;7.1124,-2.036,1.059; 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 2957 GEPOL Volume 2119.5371 GEPOL Surface-area 1304.2347 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.8s -816.42835689 1428.91045415 -2245.33881104 -3943.17396765 1697.83515661 -0.01644356 -1628.87427977 812.44592289 2.00490178 74.000095672304 74.000095672304 148.000191344607 -82.312870409957 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 -524.4863 -522.8632 -283.2250 -280.9634 -280.6058 -279.8039 -279.6473 -279.5570 -279.5168 -279.3747 -279.3680 -279.2591 -279.2020 -279.0865 -279.0631 -279.0552 -278.9814 -278.9214 -278.9178 -33.3908 -30.8502 -26.0630 -25.4941 -25.0200 -24.3452 -23.8077 -23.1552 -22.4375 -21.6165 -21.4424 -21.2104 -20.8725 -19.4984 -19.1839 -17.9622 -17.8723 -17.5248 -17.3674 -16.4909 -16.1148 -15.7362 -15.6020 -15.4293 -15.2373 -14.8884 -14.6858 -14.3908 -14.1731 -13.9842 -13.9278 -13.8824 -13.5898 -13.3088 -13.0457 -12.7997 -12.7318 -12.6832 -12.6382 -12.5694 -12.2699 -12.1832 -11.9975 -11.7057 -11.6740 -11.4567 -11.1763 -11.1489 -10.9158 -10.8837 -10.7698 -10.6323 -10.3561 -10.1630 -8.5966 0.3126 3.0525 3.2343 3.4144 3.5860 3.7119 3.8370 4.2621 4.3495 4.5504 4.6726 4.7080 4.7666 4.8715 5.0237 5.0853 5.2162 5.2977 5.3959 5.5067 5.6229 5.6854 5.7521 5.7541 5.9464 5.9808 6.1504 6.2061 6.2744 6.5147 6.5451 6.7444 6.7946 6.8971 7.0997 7.1753 7.2330 7.4064 7.4693 7.5854 7.7164 7.8136 7.9194 7.9742 8.1593 8.2285 8.3140 8.5955 8.6295 8.7477 8.8173 8.9431 9.0914 9.3814 9.4230 9.5102 9.6295 9.6819 9.9883 10.1254 10.2188 10.4483 10.7021 10.8408 10.9847 11.0154 11.0794 11.1776 11.4539 11.5200 11.6460 11.7634 11.9729 12.2270 12.3417 12.4092 12.5852 12.6937 12.8989 12.9487 13.0166 13.2022 13.2985 13.3855 13.4641 13.5383 13.6138 13.6752 13.7340 13.9008 14.0186 14.0758 14.1641 14.3776 14.4008 14.4938 14.5306 14.6757 14.7392 14.7777 14.8839 15.0172 15.0454 15.1056 15.1607 15.2043 15.3519 15.4065 15.4244 15.5087 15.6397 15.7555 15.8738 15.9201 16.0459 16.1245 16.2974 16.3408 16.5733 16.7292 16.7801 16.9008 16.9508 17.1321 17.2586 17.3929 17.5603 17.7021 17.8602 17.9784 18.2389 18.2827 18.3740 18.6416 18.8146 18.9731 19.1639 19.1790 19.3009 19.4316 19.6622 19.7699 19.9846 20.1371 20.3404 20.6055 20.7237 20.9416 21.2043 21.3006 21.4978 21.5669 21.8873 22.1138 22.2737 22.3984 22.5639 22.6900 22.8705 23.0228 23.2311 23.4729 23.7698 24.0999 24.3484 24.4303 24.4687 24.7004 24.7987 24.9259 25.3026 25.3516 25.4659 25.7637 25.9142 26.0925 26.2834 26.3603 26.4780 26.7838 27.0391 27.1081 27.2756 27.3830 27.5916 27.7861 27.9040 27.9882 28.0495 28.2567 28.3922 28.5113 28.7132 28.8003 29.0551 29.1567 29.2045 29.3808 29.3970 29.5466 29.7701 29.8170 29.9768 30.0899 30.1426 30.3338 30.3809 30.6715 30.8704 31.0424 31.2875 31.4962 31.5344 31.7252 31.8003 31.8285 32.1214 32.2647 32.3894 32.5254 32.5629 32.6831 32.8394 32.8876 33.0308 33.3089 33.4334 33.6421 33.7878 34.0377 34.1202 34.1913 34.4716 34.5377 34.6575 34.8174 34.8907 34.9881 35.0867 35.2427 35.2992 35.4541 35.6572 35.7122 35.8287 35.9474 36.2029 36.4894 36.6718 36.8076 37.0344 37.2656 37.4247 37.6633 37.8991 37.9306 38.0892 38.1339 38.3069 38.5242 38.5848 38.9401 38.9765 39.1827 39.4382 39.7795 39.7867 39.9249 40.1644 40.1854 40.4011 40.6444 40.8094 40.8236 40.9816 41.0202 41.1189 41.3080 41.4924 41.6060 41.6646 41.8110 41.9524 42.0165 42.0634 42.2450 42.3434 42.4923 42.6274 42.7322 42.7891 42.8307 43.0418 43.2144 43.3115 43.4613 43.5617 43.7698 43.8676 44.0355 44.1676 44.2129 44.3173 44.4649 44.5657 44.6279 44.7246 44.8760 45.0036 45.2878 45.4040 45.4850 45.6478 45.7392 45.8853 46.0730 46.1491 46.4367 46.6614 46.8014 46.8233 47.0497 47.2026 47.3397 47.4714 47.5358 47.8248 48.0469 48.1067 48.4504 48.5880 48.7740 48.8976 49.2604 49.5723 49.6216 50.3408 50.4097 50.8224 50.8967 51.1792 51.4667 51.8177 52.2861 52.4390 52.6840 53.1751 53.3409 53.5434 53.9890 54.3528 54.6557 55.1219 55.3603 55.4175 55.9920 56.4035 56.6188 57.1114 57.3324 57.8452 58.0058 58.4332 58.5001 58.6528 59.0311 59.4222 59.8391 60.0321 60.1189 60.4319 60.5662 60.7548 61.0709 61.1121 61.3952 61.7156 62.0940 62.1455 62.7970 63.1968 63.3254 63.7157 64.0681 64.3847 64.4996 65.0363 65.3334 65.6717 65.9315 66.1252 66.1658 67.0177 67.8180 68.6457 68.8791 69.0920 69.2946 69.6094 70.2138 70.3081 70.3522 70.4971 70.7326 71.0628 71.1860 71.3843 71.4188 71.5728 71.7582 71.8939 72.2429 72.5523 72.7391 72.8060 73.0272 73.1750 73.4135 73.6342 73.8709 74.0677 74.3005 74.6633 74.7712 74.9168 75.0197 75.1982 75.6063 75.6317 75.9725 76.1507 76.2784 76.6847 77.0266 77.1789 77.4017 77.6523 77.7535 77.8980 78.1505 78.3755 78.5641 78.8036 78.9795 79.0993 79.2276 79.4028 79.4527 79.6242 79.6828 79.8662 79.9012 80.0215 80.3736 80.5039 80.6531 80.7501 80.9162 81.0456 81.0954 81.2908 81.3600 81.4850 81.6076 81.7358 82.0003 82.1613 82.3364 82.5195 82.5952 82.8087 83.0094 83.0918 83.1856 83.3502 83.4306 83.7148 84.0002 84.0872 84.2488 84.2838 84.4253 84.6420 84.7179 84.9760 85.0904 85.1745 85.2645 85.4005 85.4631 85.6310 85.7557 85.8027 85.9334 86.3774 86.4438 86.5754 86.7668 86.8790 86.9267 87.1009 87.2671 87.3808 87.4782 87.7719 87.9704 88.0908 88.1826 88.3777 88.4718 88.5173 88.5856 88.8779 88.9616 89.0477 89.1672 89.2690 89.3245 89.5401 89.8109 89.9117 90.0156 90.2549 90.3410 90.4400 90.8550 90.9307 91.2203 91.2759 91.4014 91.6080 91.8070 91.9288 92.0716 92.2210 92.4540 92.5548 92.7356 92.8490 93.0707 93.0732 93.1778 93.4430 93.6623 93.8241 93.8668 93.9919 94.2863 94.3766 94.4717 94.5810 94.7998 94.8268 95.0190 95.1775 95.3046 95.5069 95.8197 95.9001 96.2492 96.4350 96.7242 96.9195 97.0183 97.0801 97.3307 97.5367 97.7394 97.8851 97.9787 98.1803 98.2737 98.3591 98.6147 98.6790 98.8206 99.0434 99.2386 99.2966 99.4154 99.4875 99.5187 99.7732 100.1063 100.2587 100.3668 100.5234 100.7091 100.8290 101.1320 101.3323 101.3643 101.4986 101.7403 101.9258 102.0277 102.1777 102.1944 102.4060 102.6054 102.6390 102.9495 103.1848 103.2753 103.3297 103.7365 103.8568 103.9956 104.1923 104.1949 104.3015 104.6740 104.9445 105.0734 105.2238 105.4884 105.6754 105.8969 106.1181 106.2324 106.5239 106.6916 106.9905 107.2724 107.4439 107.5861 107.7569 107.7607 108.0828 108.2564 108.3736 108.6756 108.7570 108.8626 108.9411 109.1656 109.2090 109.3512 109.5533 109.6956 109.7407 109.9671 110.0447 110.2350 110.4104 110.4570 110.8252 110.8621 110.9459 111.2685 111.3175 111.4537 111.6596 111.7668 111.8050 111.8960 112.1972 112.3930 112.4914 112.5482 112.7687 112.9755 113.0846 113.1728 113.2577 113.3940 113.4813 113.6789 113.7837 113.9017 113.9717 114.3831 114.4564 114.5507 114.6544 114.8140 114.9108 115.0294 115.2390 115.3427 115.4600 115.6376 115.8401 116.0089 116.0350 116.1708 116.4746 116.6034 116.7210 116.8571 117.0430 117.1256 117.2822 117.4172 117.7159 117.7339 117.7909 118.1148 118.2943 118.3278 118.4758 118.7808 118.8299 119.1119 119.3795 119.5104 119.7587 119.8298 119.9434 120.0951 120.2845 120.6414 120.7149 120.9869 121.1086 121.3032 121.4260 121.4635 121.7531 121.9504 122.1031 122.2136 122.4356 122.5038 122.6347 122.7292 122.7809 123.0272 123.5264 123.7108 123.9956 124.0674 124.2910 124.6750 124.9847 125.0931 125.4843 125.8863 125.9711 126.0514 126.3758 126.6151 127.0097 127.1804 127.3469 127.4979 127.8228 127.8710 128.0299 128.1256 128.5170 128.7167 128.8488 129.1676 129.3172 129.4273 129.6601 130.1546 130.2278 130.3640 130.5871 131.0603 131.0876 131.3129 131.4570 131.5799 131.7854 131.9894 132.5365 132.7220 133.1464 133.2982 133.4055 133.7428 133.9163 133.9926 134.1626 134.2732 134.3654 134.5395 134.6114 135.1629 135.3219 135.4913 135.5891 136.0520 136.2240 136.7624 137.0812 137.3036 137.6655 137.7383 138.0776 138.0843 138.4432 138.6500 138.8779 139.0165 139.9229 140.2340 140.3107 140.8403 140.9616 141.3090 141.4288 141.8640 141.9911 142.3010 142.3735 142.4736 142.6498 143.0109 143.2158 143.5175 143.6182 143.9246 144.2648 144.6816 144.8339 145.1422 145.1734 145.6375 145.8176 146.0930 146.4507 146.6885 147.1749 147.2768 147.3680 147.5071 147.6281 147.7767 148.0656 148.3687 148.4780 148.5308 148.8020 148.9741 149.1149 149.3823 149.5200 149.6702 149.8539 150.1930 150.3117 150.4548 150.5614 150.6739 150.7874 151.0398 151.3611 151.7643 151.9086 152.1625 152.2778 152.7061 152.7849 152.9696 153.1600 153.2456 153.4566 153.7853 154.0635 154.1528 154.2445 154.4634 154.8342 154.9154 154.9934 155.5769 156.0078 156.1449 156.6797 156.7651 156.9700 157.0854 157.2606 157.4934 157.5297 157.8123 157.9416 158.1834 158.3579 158.7388 158.8431 159.1444 159.3793 159.5088 159.9464 160.4284 160.7235 160.8058 161.3834 161.6548 162.3710 162.4902 162.8978 164.2761 164.9673 168.7102 172.3679 172.8053 173.1322 176.7025 178.3302 179.5723 182.5826 185.5867 186.5822 187.9651 192.9492 193.5478 195.9996 199.3234 204.9091 206.9401 625.7947 630.1845 633.7405 634.4495 636.6233 637.7695 638.2894 640.1452 641.9577 642.6854 642.9316 643.8833 646.0059 646.4016 648.5395 648.5930 651.6664 1198.9269 1209.7708 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 -0.293135 -0.486897 0.085201 -0.160545 -0.170656 -0.155102 0.071810 -0.150830 -0.333024 -0.294901 -0.302516 -0.114386 -0.162180 0.016280 -0.263882 -0.180273 0.472442 0.038730 -0.255401 0.055119 0.087600 0.077729 0.065651 0.084695 0.069435 0.068794 0.026388 0.098229 0.083286 0.082887 0.094437 0.095635 0.079600 0.087699 0.089302 0.081360 0.089096 0.091299 0.126267 0.112593 0.104757 0.107545 0.105672 0.113062 0.106216 0.085693 0.086972 0.088567 0.093682 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 8.2931 8.4869 5.9148 6.1605 6.1707 6.1551 5.9282 6.1508 6.3330 6.2949 6.3025 6.1144 6.1622 5.9837 6.2639 6.1803 5.5276 5.9613 6.2554 0.9449 0.9124 0.9223 0.9343 0.9153 0.9306 0.9312 0.9736 0.9018 0.9167 0.9171 0.9056 0.9044 0.9204 0.9123 0.9107 0.9186 0.9109 0.9087 0.8737 0.8874 0.8952 0.8925 0.8943 0.8869 0.8938 0.9143 0.9130 0.9114 0.9063 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 -0.2931 -0.4869 0.0852 -0.1605 -0.1707 -0.1551 0.0718 -0.1508 -0.3330 -0.2949 -0.3025 -0.1144 -0.1622 0.0163 -0.2639 -0.1803 0.4724 0.0387 -0.2554 0.0551 0.0876 0.0777 0.0657 0.0847 0.0694 0.0688 0.0264 0.0982 0.0833 0.0829 0.0944 0.0956 0.0796 0.0877 0.0893 0.0814 0.0891 0.0913 0.1263 0.1126 0.1048 0.1075 0.1057 0.1131 0.1062 0.0857 0.0870 0.0886 0.0937 2.1166 2.0135 3.7833 3.8837 3.8744 3.8745 3.8182 3.9276 3.9530 3.9311 3.9276 3.8472 3.9130 3.6994 3.9173 3.7714 4.1715 3.8549 3.9145 1.0137 1.0082 1.0081 1.0070 1.0020 1.0133 1.0123 1.0179 1.0066 1.0049 0.9968 1.0028 1.0043 1.0035 1.0050 1.0050 1.0031 1.0027 1.0044 1.0017 1.0213 0.9967 1.0369 0.9957 1.0342 0.9954 1.0124 1.0043 1.0140 1.0073 2.1166 2.0135 3.7833 3.8837 3.8744 3.8745 3.8182 3.9276 3.9530 3.9311 3.9276 3.8472 3.9130 3.6994 3.9173 3.7714 4.1715 3.8549 3.9145 1.0137 1.0082 1.0081 1.0070 1.0020 1.0133 1.0123 1.0179 1.0066 1.0049 0.9968 1.0028 1.0043 1.0035 1.0050 1.0050 1.0031 1.0027 1.0044 1.0017 1.0213 0.9967 1.0369 0.9957 1.0342 0.9954 1.0124 1.0043 1.0140 1.0073 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 1.1919 0.8704 1.8487 0.9452 0.9113 0.9229 1.0151 0.9117 1.0051 1.0138 0.9173 1.0186 1.0009 0.9437 1.0142 1.0022 0.9398 0.9371 1.0151 0.9500 0.9926 1.0113 0.9915 0.9997 0.9989 0.9864 0.9995 1.0019 0.9860 0.9956 0.9990 1.8403 0.9741 1.0651 0.9737 0.9342 1.6667 0.9858 0.9912 0.9832 1.0915 0.9854 0.9547 0.9817 0.9957 0.9870 0.9910 0.9837 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 -0.020092666 -816.448449554315 -18.31036 17.41978 -0.89058 17.04628 -16.61100 0.43527 -0.57957 1.07375 0.49417 1.10761 2.81533