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 O O C 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 1 1 2 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 3 248.19139999999987 AuxInfo=1/0/N:20,10,11,9,15,19,5,12,6,4,8,13,18,16,7,3,14,17,2,1/E:(2,3)/CRV:1.2,6.2,8.3,12.3,14.3,17.3,18.3,19.1/rA:48nOO1CCCCCCCCCC3C3C3CC3C3CC2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s7;s7;s8;s12;s13;s14;s14;s1s2s16;s1;s18;s19;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;s20;/rC:3.4445,-1.4924,1.3907;3.0844,-1.4453,-.8116;-4.3724,-.103,.1145;-3.6166,1.1782,.4933;-2.5264,1.6144,-.482;-1.7793,2.8541,.0038;-.5018,3.2005,-.7697;-3.6369,-1.3824,.5572;-5.7702,-.1011,.7255;.5923,2.1548,-.571;-.7658,3.4333,-2.253;-2.3097,-1.5808,-.0859;-1.1442,-1.6308,.5687;.1652,-1.7203,-.0686;.2058,-1.9246,-1.5498;1.2451,-1.5753,.7318;2.6421,-1.5071,.3122;4.8421,-1.3653,1.1567;5.2076,-.0232,.7235;5.5278,1.0841,.3868;-4.4813,-.1342,-.9765;-4.3377,1.9981,.5832;-3.1863,1.0539,1.4944;-1.8193,.7984,-.6375;-2.9818,1.81,-1.4581;-1.5134,2.7178,1.0581;-2.4581,3.7137,-.0227;-.1298,4.1421,-.3499;-4.2714,-2.2388,.3019;-3.5337,-1.38,1.6467;-5.7247,-.0368,1.8156;-6.3555,.7492,.3714;-6.3223,-1.0087,.4732;1.5335,2.48,-1.0192;.3339,1.199,-1.0321;.7826,1.9688,.4883;-1.0698,2.5143,-2.7593;-1.5539,4.1728,-2.4111;.13,3.7973,-2.7603;-2.3237,-1.6617,-1.1691;-1.1469,-1.5294,1.6504;1.1936,-2.1677,-1.9211;-.1332,-1.0237,-2.0659;-.4715,-2.728,-1.8399;1.0772,-1.461,1.7965;5.1941,-2.1049,.4341;5.3178,-1.5877,2.1118;5.8185,2.0605,.0686; 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 1288 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 152 Dim 1012 ENuc 1543.3989245799 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 1.551e-05 Time for diagonalization 0.159 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.160 sec Total time needed 0.323 sec 8 8 6 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 1 248.19139999999987 AuxInfo=1/0/N:20,10,11,9,15,19,5,12,6,4,8,13,18,16,7,3,14,17,2,1/E:(2,3)/CRV:1.2,6.2,8.3,12.3,14.3,17.3,18.3,19.1/rA:48nOO1CCCCCCCCCC3C3C3CC3C3CC2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s7;s7;s8;s12;s13;s14;s14;s1s2s16;s1;s18;s19;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;s20;/rC:3.4445,-1.4924,1.3907;3.0844,-1.4453,-.8116;-4.3724,-.103,.1145;-3.6166,1.1782,.4933;-2.5264,1.6144,-.482;-1.7793,2.8541,.0038;-.5018,3.2005,-.7697;-3.6369,-1.3824,.5572;-5.7702,-.1011,.7255;.5923,2.1548,-.571;-.7658,3.4333,-2.253;-2.3097,-1.5808,-.0859;-1.1442,-1.6308,.5687;.1652,-1.7203,-.0686;.2058,-1.9246,-1.5498;1.2451,-1.5753,.7318;2.6421,-1.5071,.3122;4.8421,-1.3653,1.1567;5.2076,-.0232,.7235;5.5278,1.0841,.3868;-4.4813,-.1342,-.9765;-4.3377,1.9981,.5832;-3.1863,1.0539,1.4944;-1.8193,.7984,-.6375;-2.9818,1.81,-1.4581;-1.5134,2.7179,1.0581;-2.4581,3.7137,-.0227;-.1298,4.1421,-.3499;-4.2714,-2.2388,.3019;-3.5337,-1.38,1.6467;-5.7247,-.0368,1.8156;-6.3555,.7492,.3714;-6.3223,-1.0087,.4732;1.5335,2.48,-1.0192;.3339,1.199,-1.0321;.7826,1.9688,.4883;-1.0698,2.5143,-2.7593;-1.5539,4.1728,-2.4111;.13,3.7973,-2.7603;-2.3237,-1.6617,-1.1691;-1.1469,-1.5294,1.6504;1.1936,-2.1677,-1.9211;-.1332,-1.0237,-2.0659;-.4715,-2.728,-1.8399;1.0772,-1.461,1.7965;5.1941,-2.1049,.4341;5.3178,-1.5877,2.1118;5.8185,2.0605,.0686; 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" 248.19139999999987 AuxInfo=1/0/N:20,10,11,9,15,19,5,12,6,4,8,13,18,16,7,3,14,17,2,1/E:(2,3)/CRV:1.2,6.2,8.3,12.3,14.3,17.3,18.3,19.1/rA:48nOO1CCCCCCCCCC3C3C3CC3C3CC2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s7;s7;s8;s12;s13;s14;s14;s1s2s16;s1;s18;s19;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;s20;/rC:3.4445,-1.4924,1.3907;3.0844,-1.4453,-.8116;-4.3724,-.103,.1145;-3.6166,1.1782,.4933;-2.5264,1.6144,-.482;-1.7793,2.8541,.0038;-.5018,3.2005,-.7697;-3.6369,-1.3824,.5572;-5.7702,-.1011,.7255;.5923,2.1548,-.571;-.7658,3.4333,-2.253;-2.3097,-1.5808,-.0859;-1.1442,-1.6308,.5687;.1652,-1.7203,-.0686;.2058,-1.9246,-1.5498;1.2451,-1.5753,.7318;2.6421,-1.5071,.3122;4.8421,-1.3653,1.1567;5.2076,-.0232,.7235;5.5278,1.0841,.3868;-4.4813,-.1342,-.9765;-4.3377,1.9981,.5832;-3.1863,1.0539,1.4944;-1.8193,.7984,-.6375;-2.9818,1.81,-1.4581;-1.5134,2.7178,1.0581;-2.4581,3.7137,-.0227;-.1298,4.1421,-.3499;-4.2714,-2.2388,.3019;-3.5337,-1.38,1.6467;-5.7247,-.0368,1.8156;-6.3555,.7492,.3714;-6.3223,-1.0087,.4732;1.5335,2.48,-1.0192;.3339,1.199,-1.0321;.7826,1.9688,.4883;-1.0698,2.5143,-2.7593;-1.5539,4.1728,-2.4111;.13,3.7973,-2.7603;-2.3237,-1.6617,-1.1691;-1.1469,-1.5294,1.6504;1.1936,-2.1677,-1.9211;-.1332,-1.0237,-2.0659;-.4715,-2.728,-1.8399;1.0772,-1.461,1.7965;5.1941,-2.1049,.4341;5.3178,-1.5877,2.1118;5.8185,2.0605,.0686; 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 2909 GEPOL Volume 2177.8648 GEPOL Surface-area 1317.7346 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -853.24320508 1543.39892458 -2396.64212966 -4221.54649675 1824.90436709 -0.02256097 -1702.39417540 849.15097031 2.00481921 76.000052507247 76.000052507247 152.000105014494 -85.609885184294 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 1009 1010 1011 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 -524.7721 -523.0327 -283.3528 -281.8135 -280.6770 -280.0110 -279.8576 -279.7386 -279.6889 -279.5629 -279.5479 -279.4192 -279.3644 -279.3019 -279.1124 -279.0469 -279.0104 -278.9997 -278.9063 -278.8824 -33.6662 -31.0719 -26.1177 -25.4939 -25.0374 -24.8274 -23.9457 -23.2844 -23.0155 -22.1118 -21.5776 -21.4177 -21.1813 -19.9771 -19.3589 -18.6149 -18.1068 -17.4913 -17.4229 -17.3510 -16.5866 -16.4149 -16.2463 -15.6661 -15.5611 -15.1558 -14.9767 -14.7357 -14.5740 -14.2936 -14.1304 -13.9295 -13.9075 -13.7215 -13.3262 -12.9983 -12.9054 -12.7648 -12.7389 -12.5587 -12.3137 -12.0488 -11.8543 -11.7237 -11.5049 -11.3996 -11.3771 -11.0819 -10.9378 -10.8491 -10.7499 -10.5658 -10.3877 -10.3328 -10.0746 -8.5520 0.2248 2.5836 2.9965 3.1288 3.2647 3.4287 3.5372 3.6993 3.9386 4.2596 4.4037 4.4999 4.5170 4.6438 4.7476 4.9272 5.0233 5.1127 5.2471 5.2955 5.3558 5.4209 5.6701 5.8020 5.8977 5.9456 6.0009 6.1799 6.2746 6.3325 6.4882 6.5983 6.7122 6.7684 6.8326 6.9621 7.1128 7.2110 7.3448 7.6240 7.7457 7.8488 7.8653 8.1067 8.1767 8.2620 8.4636 8.5790 8.6279 8.7153 8.8764 8.9571 9.0468 9.2933 9.4594 9.5089 9.6169 9.7978 9.9133 9.9433 10.0802 10.1997 10.4468 10.7157 10.8961 10.9976 11.0480 11.1775 11.4256 11.4807 11.5746 11.7307 11.7889 11.9762 12.1456 12.2276 12.2595 12.4496 12.6319 12.6550 12.7708 13.0416 13.0565 13.2061 13.2320 13.4058 13.5478 13.6695 13.7151 13.7976 13.8689 13.9742 14.0836 14.1514 14.1946 14.3030 14.3921 14.4484 14.4954 14.6800 14.7240 14.7957 14.9320 15.0618 15.1801 15.2047 15.2983 15.4168 15.5701 15.6409 15.7539 15.8798 15.9402 16.0118 16.0869 16.2110 16.2767 16.3183 16.3980 16.6415 16.6718 16.8281 16.9330 17.0618 17.3056 17.3721 17.4530 17.6449 17.7963 18.0112 18.1324 18.2890 18.4420 18.5912 18.6665 18.8602 18.9010 19.0195 19.2623 19.3263 19.5162 19.7843 19.8222 20.1458 20.2352 20.4032 20.5570 20.6785 20.8801 21.0528 21.2582 21.4233 21.6376 21.7470 21.9873 22.0545 22.2092 22.5458 22.6379 22.7504 23.0672 23.2863 23.5841 23.6846 23.7540 23.8895 23.9262 24.1460 24.4897 24.7369 24.8497 24.9310 25.2000 25.3303 25.4478 25.4902 25.8627 26.0216 26.1008 26.3599 26.4867 26.6532 26.7161 26.8797 27.1780 27.3797 27.5145 27.5611 27.8966 28.0852 28.1495 28.3499 28.5075 28.6302 28.6578 28.6969 28.9006 29.0947 29.1355 29.4251 29.5436 29.6237 29.6473 29.9151 29.9793 30.2194 30.4582 30.5379 30.8153 30.8452 30.9665 31.1657 31.2322 31.4054 31.5605 31.6961 31.7400 31.9322 32.1107 32.2789 32.4342 32.6016 32.6856 32.7962 32.9068 33.0119 33.2475 33.4325 33.5203 33.5920 33.6839 33.8368 34.1273 34.3135 34.3919 34.4544 34.5135 34.8119 34.9910 35.2534 35.4107 35.5704 35.7243 35.8103 35.9665 36.1151 36.1701 36.1904 36.4550 36.6445 36.6893 36.9335 37.0175 37.2106 37.3635 37.6245 37.6913 37.9177 38.0792 38.2262 38.2490 38.4130 38.6909 38.7412 38.9802 39.0703 39.2985 39.3618 39.5041 39.7049 39.9826 40.2584 40.3470 40.4542 40.6656 40.7631 40.8801 41.0465 41.1155 41.4030 41.6262 41.6981 41.7533 41.8932 41.9997 42.0246 42.1829 42.2193 42.4230 42.6144 42.6437 42.8321 42.9821 43.0174 43.1020 43.1982 43.4925 43.6278 43.7485 43.8832 43.9926 44.0491 44.1121 44.2070 44.4573 44.5137 44.7375 44.7578 44.8653 44.9889 45.0929 45.4228 45.4688 45.6690 45.7591 45.8680 45.9914 46.1948 46.3086 46.6050 46.7192 46.8764 47.0953 47.2342 47.3742 47.5821 47.8041 47.9315 47.9771 48.3404 48.4791 48.5664 49.0024 49.0953 49.2886 49.4430 49.6328 49.6937 50.2698 50.5187 50.5906 50.9028 51.3892 51.5924 51.9261 52.0979 52.2667 52.5761 52.7341 52.9549 53.3286 53.6265 53.7438 53.9646 54.4727 54.5846 54.7630 54.8333 54.9884 55.2460 55.8807 56.2755 56.8121 57.0820 57.8613 57.9364 58.0294 58.4272 58.6385 58.9417 59.1252 59.3870 59.8826 60.2506 60.6533 60.7178 61.0002 61.1948 61.4380 61.5008 61.8221 62.1845 62.6302 62.9238 63.3100 63.4228 64.0354 64.2784 64.4252 64.7472 64.8082 64.9202 65.4521 65.8175 66.0827 66.4990 66.8064 67.1337 67.7414 68.4209 68.8462 69.2204 69.6143 69.9902 70.1025 70.2934 70.5891 70.7226 71.0030 71.0221 71.3466 71.4147 71.6723 71.7188 71.8978 72.0989 72.4840 72.5856 72.6556 72.9178 73.1828 73.3846 73.6220 73.7336 73.9086 73.9172 74.3030 74.5558 74.5998 75.0250 75.1730 75.2358 75.6960 75.7692 75.9986 76.0303 76.3550 76.5796 76.7351 76.7415 77.0228 77.3413 77.6659 77.9514 78.1472 78.3074 78.4594 78.5589 78.9108 79.1301 79.2270 79.3225 79.4553 79.5439 79.6052 79.8053 79.9734 80.0107 80.2504 80.4134 80.5056 80.5361 80.7317 80.7757 80.8047 81.0167 81.0886 81.2936 81.3750 81.5391 81.6244 81.8102 81.9506 82.0707 82.2045 82.3079 82.4556 82.5163 82.7624 82.8198 82.9169 83.0756 83.2695 83.4099 83.5050 83.7674 83.8479 84.0142 84.0765 84.1742 84.2191 84.5534 84.7563 84.8962 85.0349 85.1122 85.1985 85.3957 85.4552 85.5992 85.7117 85.8203 85.9901 86.0658 86.1290 86.2334 86.3944 86.5769 86.8019 86.9963 87.1449 87.2328 87.2501 87.6141 87.8149 87.9752 88.0936 88.1914 88.3518 88.5678 88.6912 88.7999 88.9167 88.9705 89.2215 89.2737 89.5777 89.6613 89.8661 89.9178 89.9841 90.2715 90.3349 90.5557 90.7085 90.9171 91.1246 91.1985 91.3170 91.4938 91.6249 91.9423 92.2571 92.4074 92.5232 92.6074 92.8216 92.9652 93.1019 93.1769 93.2187 93.3831 93.5316 93.5727 93.7251 94.0011 94.0619 94.2548 94.4220 94.4974 94.7554 94.8197 94.8702 95.0728 95.2962 95.4445 95.5757 95.7186 95.9614 96.1833 96.3600 96.6314 96.7419 96.9757 97.0653 97.3889 97.5474 97.6712 97.7293 97.9324 98.2677 98.4614 98.5347 98.6197 98.6403 98.7235 99.0134 99.2143 99.3010 99.5091 99.6053 99.6810 99.9357 99.9804 100.1585 100.4100 100.5721 100.6587 100.8893 101.1964 101.3672 101.4662 101.7545 101.9513 102.2282 102.2606 102.4149 102.4930 102.7279 102.8210 102.9333 103.1870 103.2858 103.3259 103.4791 103.6419 104.0531 104.0696 104.2104 104.2686 104.6899 104.9603 105.1258 105.2910 105.5106 105.6775 105.8711 106.2111 106.2754 106.4016 106.5174 106.7630 107.0494 107.0894 107.2110 107.6968 107.9543 108.2935 108.3381 108.5101 108.6938 108.7948 108.9852 108.9994 109.2944 109.5852 109.6814 109.8259 109.8609 110.0754 110.1809 110.3954 110.4191 110.7236 110.9350 111.0408 111.2174 111.3899 111.5164 111.7919 111.8386 111.9988 112.2713 112.3894 112.5071 112.5793 112.8271 113.0340 113.1475 113.3396 113.5061 113.5529 113.6700 113.8788 113.9968 114.1227 114.2676 114.2844 114.4261 114.5582 114.9122 115.1295 115.2681 115.3881 115.5652 115.7423 115.9129 115.9598 116.2934 116.3846 116.5164 116.7405 116.8718 116.9397 117.0328 117.2520 117.2966 117.4290 117.5722 117.7055 117.8305 117.9292 118.0692 118.1156 118.2913 118.4234 118.6160 118.9176 119.1101 119.2776 119.3394 119.6315 119.7008 119.9264 120.1633 120.2578 120.5252 120.6434 120.6934 120.8549 120.9776 121.1420 121.3214 121.4447 121.7022 122.0231 122.2311 122.3723 122.6101 122.7108 123.0704 123.1908 123.3481 123.5805 123.6400 123.8807 124.0418 124.4190 124.5980 124.8868 125.4193 125.5058 125.9529 126.1218 126.4743 126.5997 126.8148 127.1885 127.3194 127.6424 127.8199 128.0023 128.0558 128.6700 128.8018 129.1409 129.2129 129.4152 129.5374 129.6873 129.8904 130.0423 130.1588 130.6076 130.8960 131.2027 131.2747 131.6397 131.8087 131.8994 132.2356 132.3210 132.6747 132.7360 133.0969 133.2394 133.6515 133.8008 133.9829 134.2505 134.3839 134.7679 134.7978 135.0262 135.3086 135.5473 135.6796 135.8759 135.9768 136.3836 136.4791 136.6928 137.3868 137.7895 137.9807 138.3059 138.4283 138.6432 139.1968 139.3547 139.7879 140.2846 140.5828 140.6020 140.6839 141.1483 141.2973 141.3361 141.5722 141.6744 141.9360 142.3000 142.3506 142.6251 142.8946 143.0713 143.2946 143.6219 143.7138 144.3641 144.5398 144.6416 144.7843 145.1442 145.4435 145.7554 145.9194 146.1356 146.5051 146.6429 146.9327 147.1305 147.4059 147.5824 147.7384 147.7779 148.0109 148.5573 148.9818 149.0837 149.2050 149.3468 149.8135 149.9539 150.0338 150.2233 150.2802 150.5838 150.6476 151.0046 151.0550 151.2155 151.6585 151.8497 151.9548 152.3598 152.6692 152.7483 152.9803 153.2644 153.4595 153.6201 153.9080 154.0669 154.1337 154.5926 154.6996 154.8344 155.1061 155.4251 155.6633 156.1631 156.6447 156.7090 156.9878 157.2111 157.4733 157.6144 158.1467 158.3129 158.5147 158.6803 158.8271 159.0712 159.2783 159.5450 160.1418 160.2311 160.5833 160.9790 161.1161 161.2807 161.9807 162.0786 163.2563 163.5082 164.2205 165.2068 167.6548 168.0818 171.8316 172.4042 173.0424 176.9900 178.2793 179.3674 182.3154 185.8625 186.2366 188.1518 192.5821 193.0786 196.0234 198.7485 204.5318 206.5366 626.4610 631.3555 633.7858 634.2646 634.5782 636.5781 638.6036 640.1553 641.4541 642.1130 643.3894 643.6598 644.1226 646.8688 647.7474 648.3543 650.3532 651.5798 1199.4003 1208.7274 -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 O O C 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 -0.280542 -0.469024 0.084259 -0.183149 -0.106921 -0.161374 0.080909 -0.128240 -0.305478 -0.309419 -0.310783 -0.099811 -0.158734 0.000933 -0.262896 -0.197547 0.487598 0.031033 -0.416796 0.030941 0.042177 0.076640 0.067685 0.027389 0.075522 0.070673 0.080264 0.036465 0.092941 0.080051 0.086925 0.089314 0.088713 0.099377 0.059225 0.094056 0.080750 0.090896 0.094807 0.130700 0.110953 0.109730 0.111333 0.111009 0.115328 0.136455 0.135533 0.280131 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 O O C 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 8.2805 8.4690 5.9157 6.1831 6.1069 6.1614 5.9191 6.1282 6.3055 6.3094 6.3108 6.0998 6.1587 5.9991 6.2629 6.1975 5.5124 5.9690 6.4168 5.9691 0.9578 0.9234 0.9323 0.9726 0.9245 0.9293 0.9197 0.9635 0.9071 0.9199 0.9131 0.9107 0.9113 0.9006 0.9408 0.9059 0.9193 0.9091 0.9052 0.8693 0.8890 0.8903 0.8887 0.8890 0.8847 0.8635 0.8645 0.7199 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 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 -0.2805 -0.4690 0.0843 -0.1831 -0.1069 -0.1614 0.0809 -0.1282 -0.3055 -0.3094 -0.3108 -0.0998 -0.1587 0.0009 -0.2629 -0.1975 0.4876 0.0310 -0.4168 0.0309 0.0422 0.0766 0.0677 0.0274 0.0755 0.0707 0.0803 0.0365 0.0929 0.0801 0.0869 0.0893 0.0887 0.0994 0.0592 0.0941 0.0807 0.0909 0.0948 0.1307 0.1110 0.1097 0.1113 0.1110 0.1153 0.1365 0.1355 0.2801 2.1257 2.0286 3.7514 3.9213 3.8484 3.8925 3.8335 3.9338 3.9372 3.9578 3.9410 3.8570 3.8928 3.6922 3.9169 3.7691 4.1379 3.9133 3.7140 3.6520 1.0222 1.0062 1.0098 1.0267 1.0102 1.0107 1.0083 1.0122 1.0065 1.0137 1.0002 1.0044 1.0047 1.0074 0.9971 1.0027 0.9973 1.0032 1.0048 1.0011 1.0235 1.0287 0.9913 0.9976 1.0325 1.0000 0.9892 0.9499 2.1257 2.0286 3.7514 3.9213 3.8484 3.8925 3.8335 3.9338 3.9372 3.9578 3.9410 3.8570 3.8928 3.6922 3.9169 3.7691 4.1379 3.9133 3.7140 3.6520 1.0222 1.0062 1.0098 1.0267 1.0102 1.0107 1.0083 1.0122 1.0065 1.0137 1.0002 1.0044 1.0047 1.0074 0.9971 1.0027 0.9973 1.0032 1.0048 1.0011 1.0235 1.0287 0.9913 0.9976 1.0325 1.0000 0.9892 0.9499 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 1.1595 0.9215 1.8545 0.9189 0.9093 0.9197 1.0186 0.9361 1.0117 1.0026 0.9175 1.0073 0.9983 0.9401 1.0194 1.0048 0.9522 0.9281 1.0186 0.9619 0.9948 1.0084 0.9883 1.0032 1.0032 1.0007 0.9790 0.9977 0.9871 0.9964 0.9978 1.8198 0.9744 1.0638 0.9790 0.9408 1.6523 0.9921 0.9754 0.9892 1.0923 0.9883 1.0438 1.0352 0.9596 2.7234 0.9522 0 16 0 17 1 16 2 3 2 7 2 8 2 20 3 4 3 21 3 22 4 5 4 23 4 24 5 6 5 25 5 26 6 9 6 10 6 27 7 11 7 28 7 29 8 30 8 31 8 32 9 33 9 34 9 35 10 36 10 37 10 38 11 12 11 39 12 13 12 40 13 14 13 15 14 41 14 42 14 43 15 16 15 44 17 18 17 45 17 46 18 19 19 47 -0.022496056 -853.265701136914 -30.30824 29.06833 -1.23991 15.02321 -15.09696 -0.07376 -6.02815 6.52344 0.49529 1.33721 3.39891