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 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 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 3 248.19139999999987 AuxInfo=1/0/N:11,12,18,10,20,19,17,16,8,7,6,13,9,15,14,5,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,14.3,15.3/rA:46nOOCCCCCCCCCCCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s4;s3s5;s3;s4s7;s3;s4;s9;s9;s2;s13;s14;s14;s15;s15;s16;s17s19;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s16;s17;s18;s18;s18;s19;s20;/rC:1.9441,.1208,-.9028;-.9017,1.0262,-.5046;2.4718,1.1119,-.0191;.9982,-.4748,-.0161;.1357,.7351,.4085;1.1935,1.857,.4048;2.9389,.268,1.1803;1.8743,-.8435,1.1963;3.5143,1.9695,-.7207;.2967,-1.6381,-.6637;4.0614,3.0346,.2245;4.6535,1.1562,-1.3265;-2.2047,1.0613,.0462;-2.7693,-.31,.3042;-3.2255,-1.1097,-.7546;-2.7831,-.8162,1.5993;-3.6679,-2.3986,-.4743;-3.2465,-.6023,-2.1672;-3.2259,-2.1051,1.8666;-3.6653,-2.9005,.821;-.2778,.5706,1.4081;.9275,2.6139,-.3375;1.2863,2.3576,1.3688;2.97,.8475,2.1032;3.9373,-.1417,1.02;2.3232,-1.8275,1.0497;1.3013,-.8865,2.1238;2.9995,2.485,-1.5406;1.0195,-2.4053,-.9479;-.4067,-2.094,.0337;-.2547,-1.3481,-1.5576;4.596,2.5907,1.0673;4.7656,3.6843,-.2983;3.274,3.6732,.6284;5.3305,1.8129,-1.8772;4.2974,.3997,-2.0268;5.2491,.6514,-.5631;-2.8226,1.6058,-.6715;-2.2162,1.6444,.9753;-2.4397,-.1902,2.4154;-4.0201,-3.0248,-1.2859;-3.5093,-1.3975,-2.8647;-3.9802,.1976,-2.2951;-2.2818,-.1983,-2.4763;-3.2242,-2.4826,2.8812;-4.0108,-3.9094,1.0089; 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 1266 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 984 ENuc 1671.9966432080 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 5.332e-06 Time for diagonalization 0.408 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.224 sec Total time needed 0.636 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 1 248.19139999999987 AuxInfo=1/0/N:11,12,18,10,20,19,17,16,8,7,6,13,9,15,14,5,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,14.3,15.3/rA:46nOOCCCCCCCCCCCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s4;s3s5;s3;s4s7;s3;s4;s9;s9;s2;s13;s14;s14;s15;s15;s16;s17s19;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s16;s17;s18;s18;s18;s19;s20;/rC:1.9441,.1208,-.9028;-.9017,1.0262,-.5046;2.4718,1.1119,-.0191;.9982,-.4748,-.0161;.1357,.7351,.4085;1.1935,1.857,.4048;2.9389,.268,1.1803;1.8743,-.8435,1.1963;3.5143,1.9695,-.7207;.2967,-1.6381,-.6637;4.0614,3.0346,.2245;4.6535,1.1562,-1.3265;-2.2047,1.0613,.0462;-2.7693,-.31,.3042;-3.2255,-1.1097,-.7546;-2.7831,-.8162,1.5993;-3.6679,-2.3986,-.4743;-3.2465,-.6023,-2.1672;-3.2259,-2.1051,1.8666;-3.6653,-2.9005,.821;-.2778,.5706,1.4081;.9275,2.6139,-.3375;1.2863,2.3576,1.3688;2.97,.8475,2.1032;3.9373,-.1417,1.02;2.3232,-1.8275,1.0497;1.3013,-.8865,2.1238;2.9995,2.485,-1.5406;1.0195,-2.4053,-.9479;-.4067,-2.094,.0337;-.2547,-1.3481,-1.5576;4.596,2.5907,1.0673;4.7656,3.6843,-.2983;3.274,3.6732,.6284;5.3305,1.8129,-1.8772;4.2974,.3997,-2.0268;5.2491,.6514,-.5631;-2.8226,1.6058,-.6715;-2.2162,1.6444,.9753;-2.4397,-.1902,2.4154;-4.0201,-3.0248,-1.2859;-3.5093,-1.3975,-2.8647;-3.9802,.1976,-2.2951;-2.2818,-.1983,-2.4763;-3.2242,-2.4826,2.8812;-4.0108,-3.9094,1.0089; 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:11,12,18,10,20,19,17,16,8,7,6,13,9,15,14,5,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,14.3,15.3/rA:46nOOCCCCCCCCCCCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s4;s3s5;s3;s4s7;s3;s4;s9;s9;s2;s13;s14;s14;s15;s15;s16;s17s19;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s16;s17;s18;s18;s18;s19;s20;/rC:1.9441,.1208,-.9028;-.9017,1.0262,-.5046;2.4718,1.1119,-.0191;.9982,-.4748,-.0161;.1357,.7351,.4085;1.1935,1.857,.4048;2.9389,.268,1.1803;1.8743,-.8435,1.1963;3.5143,1.9695,-.7207;.2967,-1.6381,-.6637;4.0614,3.0346,.2245;4.6535,1.1562,-1.3265;-2.2047,1.0613,.0462;-2.7693,-.31,.3042;-3.2255,-1.1097,-.7546;-2.7831,-.8162,1.5993;-3.6679,-2.3986,-.4743;-3.2465,-.6023,-2.1672;-3.2259,-2.1051,1.8666;-3.6653,-2.9005,.821;-.2778,.5706,1.4081;.9275,2.6139,-.3375;1.2863,2.3576,1.3688;2.97,.8475,2.1032;3.9373,-.1417,1.02;2.3232,-1.8275,1.0497;1.3013,-.8865,2.1238;2.9995,2.485,-1.5406;1.0195,-2.4053,-.9479;-.4067,-2.094,.0337;-.2547,-1.3481,-1.5576;4.596,2.5907,1.0673;4.7656,3.6843,-.2983;3.274,3.6732,.6284;5.3305,1.8129,-1.8772;4.2974,.3997,-2.0268;5.2491,.6514,-.5631;-2.8226,1.6058,-.6715;-2.2162,1.6444,.9753;-2.4397,-.1902,2.4154;-4.0201,-3.0248,-1.2859;-3.5093,-1.3975,-2.8647;-3.9802,.1976,-2.2951;-2.2818,-.1983,-2.4763;-3.2242,-2.4826,2.8812;-4.0108,-3.9094,1.0089; 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 2672 GEPOL Volume 2026.3626 GEPOL Surface-area 1168.5625 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -852.12040166 1671.99664321 -2524.11704487 -4478.63552855 1954.51848368 -0.01976859 -1700.17693992 848.05653826 2.00479197 75.000113119334 75.000113119334 150.000226238669 -85.349991859005 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -523.3836 -523.2165 -280.8851 -280.8412 -280.7743 -280.7685 -279.9273 -279.7081 -279.6278 -279.6230 -279.5683 -279.5322 -279.5313 -279.2471 -279.2280 -279.2011 -279.1842 -279.0567 -279.0407 -278.9546 -31.9869 -31.2835 -26.6982 -25.2543 -24.8702 -24.2692 -23.9201 -23.5693 -23.2589 -21.8510 -21.5473 -21.3564 -20.9998 -19.4634 -19.2758 -19.2040 -18.5007 -17.9561 -17.6162 -16.6286 -16.3575 -16.1732 -15.8673 -15.6651 -15.0934 -14.8401 -14.7842 -14.4828 -14.1505 -14.0925 -13.9097 -13.7202 -13.5718 -13.4517 -13.3961 -13.0175 -12.9265 -12.7566 -12.5252 -12.4004 -12.2018 -12.0376 -11.9379 -11.8431 -11.5858 -11.5131 -11.3994 -11.2665 -10.9232 -10.8137 -10.5267 -10.0102 -9.2714 -9.1448 -8.8785 1.5972 1.8163 3.1811 3.5244 3.6601 3.8914 4.1533 4.2342 4.2906 4.5173 4.6239 4.7475 4.9614 5.0613 5.1847 5.2662 5.3847 5.4921 5.5845 5.6102 5.7766 5.8161 5.9749 6.1360 6.2616 6.2950 6.4057 6.4737 6.6211 6.8391 6.9025 7.0290 7.1285 7.1892 7.3572 7.4293 7.5195 7.7444 7.8762 7.9235 8.1456 8.2754 8.3264 8.3730 8.5139 8.7662 8.9100 8.9786 9.0766 9.3117 9.5923 9.7732 9.8267 9.9573 9.9979 10.0990 10.2717 10.4146 10.5033 10.5523 10.6951 11.0091 11.0422 11.2557 11.3367 11.4383 11.5975 11.7308 11.8292 11.9232 12.0393 12.1852 12.3865 12.4993 12.6253 12.7091 12.7236 12.9472 13.0841 13.1291 13.2969 13.3253 13.4629 13.7067 13.7387 13.8074 13.9436 14.0402 14.1332 14.1967 14.2274 14.3383 14.4622 14.5785 14.6496 14.7361 14.8282 14.9897 15.0263 15.0798 15.2675 15.3138 15.3939 15.4998 15.6875 15.7398 15.8834 15.9030 15.9489 16.0846 16.1898 16.2688 16.3416 16.4220 16.5129 16.6473 16.7876 16.8309 17.0677 17.1954 17.3317 17.4361 17.4884 17.6380 17.8931 18.0216 18.2865 18.6410 18.6972 18.8295 19.1034 19.2135 19.5220 19.9314 20.1183 20.2825 20.4151 20.7805 20.8734 21.2229 21.2437 21.4650 21.5146 21.6855 21.9301 22.0374 22.2441 22.2836 22.4526 22.8471 22.9336 23.1670 23.4409 23.5922 23.6761 23.8217 23.8875 24.1263 24.3531 24.4375 24.5505 24.8107 25.0401 25.2459 25.3918 25.5563 25.6913 25.9262 26.0609 26.2320 26.4314 26.6779 26.7226 26.9739 27.2437 27.3624 27.5155 27.6624 27.7789 27.9020 28.2248 28.4120 28.4876 28.5482 28.8515 28.8575 28.9746 29.1707 29.2096 29.3638 29.6957 29.9684 30.1046 30.1858 30.2419 30.3315 30.5323 30.6974 30.7935 30.8646 31.1103 31.3637 31.5025 31.6522 31.7488 31.8113 31.9414 32.0772 32.2955 32.5020 32.6702 32.8266 32.9054 32.9415 33.0503 33.3057 33.4610 33.6960 33.7697 33.8484 33.9482 34.0140 34.0841 34.2217 34.4862 34.6698 34.8391 34.9080 35.0481 35.2259 35.3163 35.4438 35.6984 35.7926 36.1072 36.2193 36.5000 36.5443 36.9218 37.0344 37.2137 37.2718 37.3980 37.4740 37.6788 37.8664 38.0368 38.1184 38.3907 38.4818 38.6422 38.7054 38.9841 39.1817 39.2288 39.6295 39.6501 39.7652 39.9583 40.0285 40.2761 40.5072 40.5709 40.6464 40.7834 40.8301 41.0034 41.2309 41.3071 41.4843 41.6499 41.7955 41.9255 42.1119 42.2994 42.6370 42.6617 42.8662 42.9691 43.0243 43.2823 43.3718 43.4160 43.5214 43.7094 43.7803 43.9160 44.0447 44.2379 44.4428 44.6120 44.6304 44.8186 44.9808 45.1815 45.2618 45.4285 45.4768 45.6283 45.7865 45.8910 46.0714 46.2180 46.4053 46.6428 46.6896 46.8696 47.1980 47.4421 47.4981 47.6797 47.7596 47.9778 48.2753 48.3653 48.6079 48.7890 49.0090 49.1965 49.2966 49.5412 49.8385 49.9358 50.0563 50.1937 50.4742 50.6324 51.0714 51.3471 51.4699 51.7984 52.2523 52.6866 52.7187 52.8603 53.2001 53.6336 53.8378 54.0123 54.5212 54.7579 55.2390 55.7384 55.8314 56.1385 56.4812 56.9495 57.2225 57.3335 57.7293 57.9996 58.0464 58.4727 58.7144 58.7557 58.9930 59.1567 59.5711 59.9170 60.3227 60.4717 60.6859 60.9315 61.0993 61.4892 61.9118 62.3027 62.5921 63.3086 63.3609 63.5893 64.0229 64.1998 64.4215 64.8598 65.1294 65.3818 65.5855 65.7888 66.2858 66.6249 66.9457 67.0296 67.2993 67.8135 68.0863 68.2731 68.5783 68.8372 69.4406 69.6421 69.6834 70.1903 70.6057 70.8988 70.9548 71.0511 71.4425 71.7535 71.8644 72.1914 72.4559 72.9155 73.0751 73.1185 73.4396 73.4707 73.9929 74.0872 74.3352 74.5058 74.7084 75.0848 75.4205 75.5803 75.6426 75.9007 76.2539 76.3735 76.7718 76.8813 76.9973 77.1192 77.4477 77.5329 77.7325 77.9114 78.0213 78.1674 78.2730 78.6131 78.7245 78.8109 79.0007 79.1123 79.2034 79.6032 79.6637 79.9689 79.9830 80.1206 80.2574 80.4317 80.5559 80.7206 80.8780 81.0108 81.2214 81.4367 81.5411 81.7571 81.7917 81.9540 82.4617 82.5567 82.5718 82.8619 83.1765 83.3898 83.4584 83.6281 83.7961 83.9171 84.0401 84.3012 84.4757 84.6367 84.7446 85.0350 85.2193 85.3736 85.4065 85.4913 85.6513 85.7075 85.9564 86.0349 86.2518 86.3232 86.3880 86.5033 86.7102 86.8757 86.9552 87.1902 87.4844 87.6126 87.6660 87.9775 88.1368 88.2581 88.4106 88.6949 88.7664 88.9153 89.0958 89.1380 89.3145 89.6018 89.6877 89.7532 89.9303 90.0314 90.2822 90.4032 90.5557 90.8531 90.8878 91.2596 91.4237 91.5242 91.7188 91.9600 91.9766 92.2134 92.2831 92.4955 92.6469 92.7641 93.0116 93.1753 93.2167 93.3850 93.4520 93.5791 93.8308 94.1041 94.2471 94.3493 94.5565 94.6834 94.7563 94.8737 95.1060 95.1783 95.2925 95.3452 95.5995 95.6235 95.8192 95.9893 96.3646 96.5113 96.5711 96.8581 96.9476 97.0929 97.2393 97.3852 97.5770 97.7890 97.8663 97.9100 98.0807 98.2068 98.3537 98.4463 98.6034 98.7105 98.9539 99.0536 99.2289 99.3494 99.4059 99.4623 99.7555 99.8524 100.0135 100.2059 100.3957 100.5436 100.8380 100.8808 101.2319 101.3146 101.3499 101.6680 101.7669 101.8438 102.2482 102.3122 102.4605 102.5473 102.7624 102.8288 103.0624 103.1786 103.4875 103.6304 103.7652 103.9346 104.1335 104.2892 104.5981 104.6507 104.9945 105.0027 105.4170 105.4752 105.6507 105.9195 106.0327 106.1000 106.3595 106.5302 106.6742 106.7634 106.9176 106.9886 107.1362 107.4966 107.5998 107.7371 107.9123 108.0526 108.2367 108.5224 108.5623 108.7104 108.8713 109.0929 109.3319 109.4427 109.7037 109.8919 110.0107 110.1875 110.3411 110.5305 110.6491 110.9159 111.1289 111.3597 111.5644 111.7593 111.9042 112.1356 112.1850 112.2573 112.3770 112.6406 112.7509 112.9771 113.1349 113.2864 113.3067 113.5306 113.7032 113.8972 114.0149 114.1607 114.3100 114.6716 114.8294 114.9263 115.1174 115.3198 115.4405 115.4674 115.6821 115.7185 116.0541 116.2285 116.4396 116.4924 116.6365 116.8849 117.0849 117.2725 117.3632 117.5314 117.5816 117.6325 117.7610 117.8799 118.1334 118.2579 118.4287 118.5084 118.6942 118.9001 119.0757 119.2220 119.2824 119.4278 119.4989 119.6351 119.8024 119.9085 120.1671 120.4323 120.5396 120.5674 120.7798 120.9456 121.2166 121.2520 121.4252 121.6680 121.7860 121.9551 122.1765 122.3901 122.7561 122.8052 123.0596 123.1446 123.3217 123.5268 123.7936 124.0508 124.6298 124.7471 125.1600 125.3725 125.7254 125.8633 125.9027 126.4704 126.6951 126.9812 127.0969 127.3934 127.5595 127.8966 128.1837 128.1894 128.5000 128.7742 129.0241 129.2815 129.3400 129.4711 129.5871 129.8161 129.9597 130.0097 130.3098 130.4272 130.5942 130.9091 131.1422 131.2833 131.5483 131.9204 132.4780 132.6674 132.7850 133.0916 133.1805 133.3337 133.6216 133.7170 133.9355 134.2829 134.2879 134.5198 134.7950 135.1130 135.3056 135.4937 135.7046 135.7538 135.9795 136.2644 136.5471 136.8449 137.0302 137.2913 137.3909 137.8072 137.9176 138.4850 138.5733 138.7972 138.8963 139.5118 139.8112 140.0298 140.2874 140.4050 140.9795 141.2407 141.2803 141.5102 141.8335 142.0973 142.5119 142.6805 143.1697 143.4765 143.6240 143.9867 144.1027 144.6093 144.9417 145.0737 145.3626 145.4860 145.8359 146.0379 146.3446 146.4555 146.7186 147.0202 147.3696 147.4622 147.5382 147.7042 147.7416 147.9495 148.2369 148.3346 148.7840 148.9563 149.4473 149.5018 149.5929 149.8314 149.9889 150.1518 150.3715 150.6141 151.0737 151.1494 151.4456 151.7996 152.1437 152.2292 152.5865 152.6437 152.7639 153.0531 153.3730 153.7124 153.7995 154.1841 154.7819 155.1022 155.3226 155.7427 156.0833 156.2384 156.7524 156.8989 157.2692 157.4949 157.6083 157.9306 158.1616 158.5105 158.8241 158.9228 159.1701 159.3970 159.5430 160.2158 160.3363 160.9173 161.5577 161.9385 162.0137 162.3169 162.8914 163.5887 165.1720 165.5924 166.4157 166.7484 167.2164 167.7094 168.4629 169.0220 170.7975 175.4069 176.1046 179.4281 181.2229 183.0895 189.2684 190.3948 190.8403 193.9474 194.5463 197.4627 204.3933 204.7664 207.4853 210.4989 619.9479 620.1781 632.6925 634.6459 635.5869 636.1756 636.9694 637.1281 640.2866 641.0072 641.9631 644.4686 645.9120 647.6112 648.1329 649.3432 649.9439 659.2643 1215.3382 1218.3238 -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 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 -0.419698 -0.390044 0.322917 0.407664 0.060939 -0.238845 -0.248507 -0.220040 0.019479 -0.347826 -0.316820 -0.297363 0.035505 0.017253 -0.094788 -0.155016 -0.133047 -0.243223 -0.178829 -0.161510 0.076187 0.076591 0.093145 0.087846 0.100819 0.083783 0.085145 0.035374 0.103181 0.088120 0.101812 0.086504 0.096524 0.096405 0.094956 0.092677 0.078671 0.113652 0.103089 0.141027 0.136890 0.092604 0.109667 0.096241 0.154912 0.155976 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 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 8.4197 8.3900 5.6771 5.5923 5.9391 6.2388 6.2485 6.2200 5.9805 6.3478 6.3168 6.2974 5.9645 5.9827 6.0948 6.1550 6.1330 6.2432 6.1788 6.1615 0.9238 0.9234 0.9069 0.9122 0.8992 0.9162 0.9149 0.9646 0.8968 0.9119 0.8982 0.9135 0.9035 0.9036 0.9050 0.9073 0.9213 0.8863 0.8969 0.8590 0.8631 0.9074 0.8903 0.9038 0.8451 0.8440 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 -0.4197 -0.3900 0.3229 0.4077 0.0609 -0.2388 -0.2485 -0.2200 0.0195 -0.3478 -0.3168 -0.2974 0.0355 0.0173 -0.0948 -0.1550 -0.1330 -0.2432 -0.1788 -0.1615 0.0762 0.0766 0.0931 0.0878 0.1008 0.0838 0.0851 0.0354 0.1032 0.0881 0.1018 0.0865 0.0965 0.0964 0.0950 0.0927 0.0787 0.1137 0.1031 0.1410 0.1369 0.0926 0.1097 0.0962 0.1549 0.1560 2.0350 1.9203 3.7543 3.5867 4.0108 4.0641 4.0099 3.9702 3.7453 3.9428 3.9508 3.9361 3.8902 3.4271 3.7690 3.8622 3.8759 3.9109 3.9206 3.9134 1.0073 1.0446 1.0121 1.0131 1.0068 1.0149 1.0104 1.0233 1.0124 0.9971 1.0066 0.9982 1.0042 1.0023 1.0030 1.0174 1.0037 0.9910 0.9952 1.0013 1.0002 1.0051 0.9944 1.0085 0.9923 0.9903 2.0350 1.9203 3.7543 3.5867 4.0108 4.0641 4.0099 3.9702 3.7453 3.9428 3.9508 3.9361 3.8902 3.4271 3.7690 3.8622 3.8759 3.9109 3.9206 3.9134 1.0073 1.0446 1.0121 1.0131 1.0068 1.0149 1.0104 1.0233 1.0124 0.9971 1.0066 0.9982 1.0042 1.0023 1.0030 1.0174 1.0037 0.9910 0.9952 1.0013 1.0002 1.0051 0.9944 1.0085 0.9923 0.9903 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9518 0.9763 0.9071 0.9379 0.9424 0.9426 0.8931 0.9392 0.9166 0.8394 1.0039 0.9869 1.0471 1.0083 0.9506 1.0042 1.0219 1.0221 0.9956 0.9263 0.9486 1.0165 1.0008 0.9915 1.0151 0.9858 0.9988 0.9943 0.9995 0.9981 0.9844 0.8837 1.0010 1.0286 1.2802 1.3463 1.4281 0.9701 1.4196 0.9980 1.4148 0.9889 0.9906 0.9906 0.9873 1.4242 0.9849 0.9834 0 2 0 3 1 4 1 12 2 5 2 6 2 8 3 4 3 7 3 9 4 5 4 20 5 21 5 22 6 7 6 23 6 24 7 25 7 26 8 10 8 11 8 27 9 28 9 29 9 30 10 31 10 32 10 33 11 34 11 35 11 36 12 13 12 37 12 38 13 14 13 15 14 16 14 17 15 18 15 39 16 19 16 40 17 41 17 42 17 43 18 19 18 44 19 45 -0.024899202 -852.145300860782 13.94908 -14.23143 -0.28234 4.96363 -4.79966 0.16398 -0.61702 1.87886 1.26185 1.30340 3.31299