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:4.2924,-3.2173,.0609;4.4598,-1.1827,.9572;-2.9433,-.2567,-.7491;-2.6614,1.2473,-.831;-3.2846,2.0983,.2701;-2.859,3.5644,.2182;-3.2244,4.3285,-1.0569;-2.4269,-.9133,.5455;-4.4214,-.5763,-.9383;-4.7276,4.3341,-1.3103;-2.6891,5.7542,-.9832;-.9935,-.6083,.8248;.0151,-1.4437,.5537;1.4312,-1.1574,.7732;1.7815,.1697,1.3665;2.3097,-2.1195,.416;3.771,-2.0817,.5251;5.7181,-3.3621,.0877;6.0555,-4.7139,-.4888;-2.3936,-.7224,-1.5751;-3.0104,1.5973,-1.8076;-1.5776,1.4096,-.8335;-2.9978,1.7031,1.2496;-4.3752,2.0253,.2324;-3.2984,4.0899,1.0741;-1.7734,3.6175,.3596;-2.74,3.8389,-1.9093;-2.5686,-1.9944,.4645;-3.0377,-.5806,1.3908;-5.0306,-.1903,-.1186;-4.8038,-.1442,-1.8655;-4.5893,-1.6541,-.9864;-5.2685,4.7743,-.468;-5.1251,3.3296,-1.4665;-4.9755,4.9181,-2.1993;-1.6077,5.7684,-.8314;-2.897,6.3082,-1.901;-3.144,6.3065,-.1567;-.7822,.3684,1.2493;-.2157,-2.418,.1306;2.8466,.3123,1.4961;1.3015,.2857,2.3403;1.4044,.9758,.7341;1.9092,-3.0349,-.0046;6.0798,-3.2779,1.1152;6.1839,-2.5649,-.4966;5.7202,-4.8079,-1.5221;7.1377,-4.8467,-.4781;5.6164,-5.5239,.0945; 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 1387.6388826592 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 2.443e-05 Time for diagonalization 0.329 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.363 sec Total time needed 0.704 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:4.2924,-3.2173,.0609;4.4598,-1.1827,.9572;-2.9433,-.2567,-.7491;-2.6614,1.2473,-.831;-3.2846,2.0983,.2701;-2.859,3.5644,.2182;-3.2244,4.3285,-1.0569;-2.4269,-.9133,.5455;-4.4214,-.5763,-.9383;-4.7276,4.3341,-1.3103;-2.6891,5.7542,-.9832;-.9935,-.6083,.8248;.0151,-1.4437,.5537;1.4312,-1.1574,.7732;1.7815,.1697,1.3665;2.3097,-2.1195,.416;3.771,-2.0817,.5251;5.7181,-3.3621,.0877;6.0555,-4.7139,-.4888;-2.3936,-.7224,-1.5751;-3.0104,1.5973,-1.8076;-1.5776,1.4096,-.8335;-2.9978,1.7031,1.2496;-4.3752,2.0253,.2324;-3.2984,4.0899,1.0741;-1.7734,3.6175,.3596;-2.74,3.8389,-1.9093;-2.5686,-1.9944,.4645;-3.0377,-.5806,1.3908;-5.0306,-.1903,-.1186;-4.8038,-.1442,-1.8655;-4.5893,-1.6541,-.9864;-5.2685,4.7743,-.468;-5.1251,3.3296,-1.4665;-4.9755,4.9181,-2.1993;-1.6077,5.7684,-.8314;-2.897,6.3082,-1.901;-3.144,6.3065,-.1567;-.7822,.3684,1.2493;-.2157,-2.418,.1306;2.8466,.3123,1.4961;1.3015,.2857,2.3403;1.4044,.9758,.7341;1.9092,-3.0349,-.0046;6.0798,-3.2779,1.1152;6.1839,-2.5649,-.4967;5.7202,-4.8079,-1.5221;7.1377,-4.8467,-.4781;5.6164,-5.5239,.0945; 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:4.2924,-3.2173,.0609;4.4598,-1.1827,.9572;-2.9433,-.2567,-.7491;-2.6614,1.2473,-.831;-3.2846,2.0983,.2701;-2.859,3.5644,.2182;-3.2244,4.3285,-1.0569;-2.4269,-.9133,.5455;-4.4214,-.5763,-.9383;-4.7276,4.3341,-1.3103;-2.6891,5.7542,-.9832;-.9935,-.6083,.8248;.0151,-1.4437,.5537;1.4312,-1.1574,.7732;1.7815,.1697,1.3665;2.3097,-2.1195,.416;3.771,-2.0817,.5251;5.7181,-3.3621,.0877;6.0555,-4.7139,-.4888;-2.3936,-.7224,-1.5751;-3.0104,1.5973,-1.8076;-1.5776,1.4096,-.8335;-2.9978,1.7031,1.2496;-4.3752,2.0253,.2324;-3.2984,4.0899,1.0741;-1.7734,3.6175,.3596;-2.74,3.8389,-1.9093;-2.5686,-1.9944,.4645;-3.0377,-.5806,1.3908;-5.0306,-.1903,-.1186;-4.8038,-.1442,-1.8655;-4.5893,-1.6541,-.9864;-5.2685,4.7743,-.468;-5.1251,3.3296,-1.4665;-4.9755,4.9181,-2.1993;-1.6077,5.7684,-.8314;-2.897,6.3082,-1.901;-3.144,6.3065,-.1567;-.7822,.3684,1.2493;-.2157,-2.418,.1306;2.8466,.3123,1.4961;1.3015,.2857,2.3403;1.4044,.9758,.7341;1.9092,-3.0349,-.0046;6.0798,-3.2779,1.1152;6.1839,-2.5649,-.4966;5.7202,-4.8079,-1.5221;7.1377,-4.8467,-.4781;5.6164,-5.5239,.0945; 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 2971 GEPOL Volume 2130.1875 GEPOL Surface-area 1301.5099 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -816.42778707 1387.63888266 -2204.06666973 -3860.41112704 1656.34445731 -0.01698447 -1628.86802006 812.44023300 2.00490812 74.000041668138 74.000041668138 148.000083336277 -82.311742982876 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 -524.5133 -522.8728 -283.2203 -280.9795 -280.6121 -279.7962 -279.6632 -279.5791 -279.5304 -279.3691 -279.3611 -279.2565 -279.2357 -279.1020 -279.0918 -279.0863 -278.9780 -278.9282 -278.9268 -33.4268 -30.8489 -26.0628 -25.5186 -25.0153 -24.4116 -23.8249 -23.1258 -22.4315 -21.6114 -21.4587 -21.2441 -20.6645 -19.5580 -19.1412 -18.3080 -17.9685 -17.4236 -17.1817 -16.4766 -16.3016 -15.9050 -15.5990 -15.5342 -15.1697 -14.8191 -14.4878 -14.3838 -14.2956 -13.9420 -13.8760 -13.7070 -13.5105 -13.3015 -13.0954 -13.0421 -12.8155 -12.6711 -12.5841 -12.3472 -12.3003 -12.1490 -12.0735 -11.9846 -11.7294 -11.5600 -11.2294 -11.0985 -10.9096 -10.7922 -10.7154 -10.5577 -10.4249 -10.1770 -8.6110 0.2993 3.0724 3.2546 3.4756 3.5847 3.6696 3.7120 4.1370 4.4134 4.5439 4.6637 4.7286 4.7740 4.8504 5.0115 5.1829 5.2180 5.3220 5.3590 5.3819 5.5197 5.6652 5.7162 5.7793 5.8363 6.0930 6.2299 6.3698 6.4832 6.5167 6.7019 6.7236 6.8415 6.8749 7.0292 7.1645 7.3174 7.3757 7.4720 7.6000 7.6552 7.7339 7.8993 8.0285 8.2124 8.3867 8.5290 8.6000 8.6239 8.7332 8.7688 8.9019 9.0424 9.1424 9.2442 9.4173 9.6677 9.7444 9.8141 10.0454 10.3151 10.4844 10.6370 10.7865 10.8350 10.8829 11.1888 11.2604 11.3978 11.6271 11.7620 11.8333 11.9038 12.0970 12.1914 12.2661 12.4579 12.6255 12.8883 12.9016 13.0217 13.0242 13.1424 13.1923 13.4350 13.4869 13.5573 13.7403 13.7944 13.8185 13.9939 14.0290 14.0823 14.1918 14.3085 14.3487 14.4618 14.5478 14.7124 14.7895 14.8392 14.9133 14.9791 14.9911 15.1745 15.2387 15.2882 15.3145 15.4727 15.6050 15.7304 15.8311 15.9097 15.9463 16.0216 16.0760 16.2796 16.4064 16.5404 16.6264 16.7842 16.9111 17.0137 17.1238 17.2787 17.4278 17.6573 17.7521 17.9954 18.0921 18.2906 18.3336 18.5049 18.5224 18.6974 18.9244 19.1883 19.2640 19.3983 19.5486 19.6189 19.8252 19.8574 20.0833 20.2421 20.4674 20.6713 20.9522 21.0900 21.1386 21.2839 21.6060 21.6454 21.9934 22.0973 22.1841 22.5798 22.9045 23.3169 23.4453 23.6716 23.7153 23.9436 24.0676 24.1740 24.3026 24.6044 24.8203 24.8744 24.9526 25.1138 25.2246 25.5938 25.8506 25.9003 26.0367 26.1312 26.3315 26.3607 26.6549 26.8704 26.9853 27.2129 27.4289 27.5534 27.5937 27.8785 27.9323 28.1020 28.1820 28.2587 28.4118 28.6258 28.8881 28.9815 29.1249 29.1930 29.2651 29.3363 29.4919 29.6550 29.8518 29.9695 30.1960 30.4063 30.4582 30.5275 30.5446 30.6820 30.8179 31.0415 31.1242 31.1673 31.3192 31.5564 31.6811 31.9020 32.0280 32.2688 32.4799 32.6172 32.7948 32.9763 33.0776 33.2505 33.4165 33.5607 33.6234 33.8662 33.9815 34.0171 34.1710 34.3032 34.5816 34.6714 34.7629 34.8727 35.0548 35.1176 35.1996 35.4342 35.5727 35.7252 35.8204 36.0126 36.1524 36.3153 36.4603 36.8063 37.0852 37.2350 37.3953 37.4506 37.5804 37.8526 37.9287 38.0453 38.2244 38.2663 38.6386 38.7955 38.9325 39.0729 39.2305 39.4387 39.5417 39.7512 39.9379 40.0314 40.2794 40.3646 40.5354 40.6618 40.9320 40.9739 41.0834 41.1898 41.4466 41.4689 41.6232 41.7597 41.9200 41.9380 42.0571 42.2217 42.3505 42.4543 42.5721 42.6071 42.7890 42.8621 42.9467 43.0017 43.1530 43.3051 43.5098 43.5527 43.7528 43.9105 43.9603 44.1527 44.2293 44.3252 44.4316 44.5136 44.6566 44.8488 45.1451 45.2783 45.3333 45.4442 45.5279 45.8147 45.8844 45.9920 46.1329 46.4227 46.4670 46.5558 46.7300 46.8256 47.0910 47.3170 47.5005 47.7558 47.9896 48.2683 48.3802 48.5645 48.7066 48.9768 49.2629 49.3164 49.6265 49.6484 49.8512 50.1347 50.2687 50.4838 50.7650 51.2744 51.5605 51.7377 51.8939 52.0400 52.7212 52.9478 53.6020 54.0392 54.2917 54.4213 54.6990 55.1109 55.2776 55.7919 55.8969 56.8905 56.9529 57.0791 57.3920 57.8206 58.0671 58.2734 58.3982 58.4346 59.2002 59.4473 59.6586 59.8336 60.4075 60.4812 60.6782 60.9225 61.1780 61.4302 61.6371 61.7181 62.1060 62.1767 62.6521 62.8017 63.4445 63.6709 63.7254 64.2956 64.5652 64.7317 65.3772 65.5428 65.9937 66.2795 66.5837 67.0653 67.4382 68.2962 68.3524 69.1406 69.4271 69.7410 70.2798 70.4297 70.5020 70.7900 70.8944 71.0969 71.2880 71.4335 71.5554 71.6516 71.8504 72.0501 72.0865 72.4563 72.6800 72.8192 73.0366 73.1496 73.2571 73.4221 73.7791 74.0781 74.1764 74.2938 74.5795 74.9139 75.1297 75.3352 75.5366 75.8593 76.0414 76.1851 76.4110 76.8278 76.9166 77.1241 77.5220 77.7756 77.9797 78.0395 78.3099 78.4188 78.5401 78.6363 78.6839 78.9883 79.1924 79.2734 79.3797 79.4719 79.5747 79.7436 79.9855 80.1576 80.2264 80.2812 80.6021 80.7502 80.7694 80.8453 81.2641 81.4342 81.5021 81.6205 81.6913 81.8012 81.9367 82.1695 82.3639 82.5533 82.6708 82.7068 82.9783 83.0024 83.3232 83.4538 83.5803 83.8655 83.9451 83.9972 84.2494 84.3341 84.4020 84.5113 84.6129 84.9059 84.9232 85.1750 85.3446 85.4531 85.6037 85.7215 85.9000 85.9572 86.1853 86.2738 86.5039 86.5729 86.7500 86.8628 86.9712 87.0788 87.1013 87.2238 87.3917 87.4633 87.7651 87.9002 88.0065 88.1645 88.3768 88.5832 88.7899 88.9894 89.0384 89.1013 89.2534 89.3948 89.6292 89.7247 89.7749 89.8511 89.9369 90.1895 90.2475 90.3792 90.6132 90.6689 90.8714 91.0727 91.2662 91.5348 91.8259 91.9934 92.2104 92.4044 92.5034 92.6935 92.8031 92.8433 93.0629 93.1762 93.5434 93.5797 93.7302 94.0081 94.1913 94.3305 94.4096 94.5109 94.5845 94.9426 95.1181 95.1514 95.4391 95.5313 95.5806 95.6803 95.8668 96.0345 96.0541 96.5028 96.5843 96.7393 96.9267 97.1279 97.1794 97.5072 97.5637 97.7107 97.8988 98.0700 98.2220 98.3821 98.5452 98.6953 98.8200 98.8924 99.0632 99.1690 99.3292 99.6019 99.6578 99.9278 100.0375 100.1103 100.4864 100.6638 100.7707 100.8402 100.9835 101.3527 101.3746 101.5322 101.7584 101.8998 102.0308 102.1786 102.3020 102.5973 102.7721 102.8492 102.9343 103.2742 103.4529 103.5196 103.7578 104.0494 104.2419 104.5780 104.7254 104.8824 104.9144 105.0405 105.2075 105.2816 105.4277 105.5584 105.8302 105.9710 106.3962 106.6623 106.7385 106.9507 107.1866 107.2888 107.3067 107.6250 107.7502 107.9517 108.1442 108.2927 108.3726 108.5640 108.6874 109.0019 109.0276 109.0780 109.2389 109.5164 109.6239 109.7698 109.9065 110.0252 110.2132 110.3492 110.6289 110.8297 110.9446 111.0329 111.1256 111.2357 111.3405 111.4345 111.5974 111.7305 111.9275 112.0171 112.2696 112.3352 112.5567 112.6197 112.7691 113.0981 113.2363 113.2893 113.3711 113.4156 113.8395 113.9592 114.1430 114.2950 114.4068 114.5151 114.7308 114.7929 114.9451 115.0008 115.1509 115.5333 115.5679 115.6633 115.8831 115.9778 116.1272 116.2263 116.3398 116.4066 116.5423 116.7228 116.9496 117.1982 117.2504 117.2972 117.4854 117.7229 117.7461 117.9471 118.0461 118.3927 118.5157 118.6731 119.1494 119.3345 119.3622 119.4927 119.5203 119.6938 120.0071 120.0700 120.3874 120.5256 120.6213 120.8865 120.8874 121.2157 121.2995 121.4854 121.6753 121.7144 121.9375 121.9995 122.4040 122.4257 122.5408 122.6298 122.8877 123.0776 123.3421 123.4528 123.6687 123.7348 124.0651 124.1764 124.5788 125.0803 125.4653 125.5822 125.7352 126.0765 126.4532 126.5776 126.8348 126.9756 127.2106 127.3913 127.6785 127.7758 128.2469 128.4388 128.6278 128.7512 129.1273 129.2930 129.3406 129.5306 129.7216 129.9717 130.1715 130.3134 130.4596 130.6703 130.8173 131.1219 131.6732 131.8288 131.9092 132.0732 132.4607 132.6588 132.8832 133.0946 133.3043 133.5307 133.6863 133.7550 133.9125 134.1221 134.2123 134.4597 134.7490 134.8235 134.8594 135.2890 135.5715 135.6820 135.9731 136.1771 136.6944 136.8933 137.0014 137.5122 137.6824 138.1122 138.1706 138.2469 138.7469 138.9342 139.2109 139.4686 139.6298 139.8206 140.1410 140.5826 140.7486 141.2369 141.4527 141.8492 142.1005 142.2029 142.6248 142.7314 142.8594 143.0306 143.2305 143.5360 143.7228 143.8974 144.1942 144.4424 145.4897 145.6445 145.7947 145.9359 145.9944 146.6610 147.0144 147.1048 147.1888 147.3207 147.7287 147.9036 148.0427 148.1585 148.2177 148.2979 148.5714 148.8577 148.9966 149.0396 149.1039 149.1371 149.2910 149.4457 149.7115 149.8651 150.1974 150.5070 150.7235 151.0286 151.1587 151.2145 151.3948 151.7406 152.0950 152.4919 152.8450 152.8582 153.0841 153.1025 153.2438 153.4710 153.8327 153.8449 154.1440 154.3358 154.4864 154.6552 154.9040 155.1127 155.2802 155.7360 156.2153 156.3631 156.5834 156.9039 157.3192 157.4287 157.4395 157.5812 157.8046 157.9086 158.1084 158.3539 158.5630 158.9642 159.1793 159.3250 159.7267 159.9428 160.0820 160.6023 160.6951 161.0380 162.1260 162.2290 162.4832 163.1619 164.1801 166.7229 168.2853 172.2246 172.3222 173.0762 176.0576 178.2088 178.4595 182.9378 186.2702 186.6899 187.8064 192.1291 193.6527 196.1114 199.1814 205.5328 206.9894 625.6058 629.6309 634.0526 634.3582 636.3495 637.7867 639.1768 640.4899 641.9293 643.5361 643.8243 644.3517 646.2630 646.4136 648.3820 649.0673 651.7066 1198.7699 1210.1844 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 -0.285996 -0.485823 0.090745 -0.177663 -0.153286 -0.192544 0.071810 -0.171096 -0.328458 -0.302468 -0.297942 -0.115944 -0.152070 0.013933 -0.265073 -0.167782 0.459875 0.039994 -0.251210 0.053448 0.085846 0.083265 0.085230 0.080854 0.078186 0.074747 0.033048 0.088244 0.098149 0.084265 0.092972 0.095327 0.084543 0.086191 0.091494 0.088145 0.088961 0.081065 0.127890 0.111129 0.109871 0.104704 0.103022 0.112558 0.093559 0.093013 0.086997 0.087221 0.087051 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 8.2860 8.4858 5.9093 6.1777 6.1533 6.1925 5.9282 6.1711 6.3285 6.3025 6.2979 6.1159 6.1521 5.9861 6.2651 6.1678 5.5401 5.9600 6.2512 0.9466 0.9142 0.9167 0.9148 0.9191 0.9218 0.9253 0.9670 0.9118 0.9019 0.9157 0.9070 0.9047 0.9155 0.9138 0.9085 0.9119 0.9110 0.9189 0.8721 0.8889 0.8901 0.8953 0.8970 0.8874 0.9064 0.9070 0.9130 0.9128 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 -0.2860 -0.4858 0.0907 -0.1777 -0.1533 -0.1925 0.0718 -0.1711 -0.3285 -0.3025 -0.2979 -0.1159 -0.1521 0.0139 -0.2651 -0.1678 0.4599 0.0400 -0.2512 0.0534 0.0858 0.0833 0.0852 0.0809 0.0782 0.0747 0.0330 0.0882 0.0981 0.0843 0.0930 0.0953 0.0845 0.0862 0.0915 0.0881 0.0890 0.0811 0.1279 0.1111 0.1099 0.1047 0.1030 0.1126 0.0936 0.0930 0.0870 0.0872 0.0871 2.1192 2.0203 3.8062 3.8785 3.8626 3.9111 3.7899 3.9281 3.9511 3.9326 3.9322 3.8616 3.9346 3.6977 3.9208 3.7801 4.1679 3.8501 3.9699 1.0148 1.0082 1.0074 1.0082 1.0004 1.0101 1.0096 1.0163 1.0148 0.9980 0.9982 1.0042 1.0041 1.0030 1.0017 1.0055 1.0045 1.0048 1.0039 0.9924 1.0243 1.0378 0.9960 0.9971 1.0328 0.9962 0.9965 1.0035 1.0067 1.0035 2.1192 2.0203 3.8062 3.8785 3.8626 3.9111 3.7899 3.9281 3.9511 3.9326 3.9322 3.8616 3.9346 3.6977 3.9208 3.7801 4.1679 3.8501 3.9699 1.0148 1.0082 1.0074 1.0082 1.0004 1.0101 1.0096 1.0163 1.0148 0.9980 0.9982 1.0042 1.0041 1.0030 1.0017 1.0055 1.0045 1.0048 1.0039 0.9924 1.0243 1.0378 0.9960 0.9971 1.0328 0.9962 0.9965 1.0035 1.0067 1.0035 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 1.2007 0.8593 1.8502 0.9566 0.9208 0.9219 1.0096 0.9023 1.0106 1.0005 0.9287 1.0060 1.0090 0.9424 1.0056 1.0088 0.9356 0.9377 1.0085 0.9332 1.0078 1.0038 0.9902 0.9996 0.9984 0.9877 0.9939 0.9991 0.9987 1.0010 0.9893 1.8678 0.9691 1.0690 0.9695 0.9346 1.6700 0.9905 0.9850 0.9849 1.0901 0.9860 0.9756 0.9817 0.9820 0.9898 0.9882 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 -0.019677230 -816.447464298258 -26.35212 25.32828 -1.02384 18.48630 -18.88597 -0.39967 -6.28355 5.92156 -0.36200 1.15716 2.94128