Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s3p2d1f 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 O O O O N 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 1 1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 282.1861999999998 AuxInfo=1/0/N:22,18,21,19,20,16,17,10,11,12,13,7,6,8,14,9,15,5,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,19.1/rA:41nOOOO1NCCC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s5s6;s1;s2;s8;s8;s9s10;s9s11;s2;s3s4s5;s14;s14;s3;s16;s17;s19s20;s18;s6;s6;s7;s7;s10;s11;s12;s13;s5;s16;s17;s18;s18;s19;s20;s21;s22;s22;s22;/rC:-2.1601,-.8877,-.6022;2.9519,-2.8089,.1119;-3.6337,3.5436,-.4318;-4.9629,2.2088,.8125;-2.7541,1.7649,.5383;-3.0702,-.6887,.4668;-2.742,.5395,1.2985;-.9146,-1.3478,-.3488;1.6931,-2.2854,-.0525;-.4751,-1.8244,.8823;-.0328,-1.3531,-1.4319;.8297,-2.2826,1.0261;1.2587,-1.8232,-1.2894;4.0471,-2.0351,-.1357;-3.8741,2.4818,.3437;4.0255,-.6457,-.0996;5.2333,-2.7127,-.3965;-4.7087,4.46,-.667;5.1992,.0577,-.3362;6.3969,-1.9958,-.6237;6.3874,-.6071,-.6005;-4.8849,5.4392,.4703;-4.0445,-.5629,-.0065;-3.1382,-1.5729,1.1084;-3.4652,.6018,2.1121;-1.7619,.448,1.767;-1.1217,-1.8491,1.7485;-.3704,-.9918,-2.3954;1.1646,-2.6462,1.9895;1.924,-1.8292,-2.1442;-1.9083,2.0479,.0694;3.1119,-.1062,.1152;5.2401,-3.7953,-.4181;-5.634,3.9198,-.8713;-4.4268,4.9851,-1.5787;5.1778,1.1395,-.3081;7.3163,-2.5298,-.827;7.2963,-.0505,-.7859;-5.1976,4.9493,1.3921;-3.9647,5.9907,.6654;-5.6544,6.1644,.203; 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 1287 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 160 Dim 948 ENuc 1658.7632434285 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 7.289e-06 Time for diagonalization 0.291 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.197 sec Total time needed 0.497 sec 8 8 8 8 7 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 1 282.1861999999998 AuxInfo=1/0/N:22,18,21,19,20,16,17,10,11,12,13,7,6,8,14,9,15,5,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,19.1/rA:41nOOOO1NCCC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s5s6;s1;s2;s8;s8;s9s10;s9s11;s2;s3s4s5;s14;s14;s3;s16;s17;s19s20;s18;s6;s6;s7;s7;s10;s11;s12;s13;s5;s16;s17;s18;s18;s19;s20;s21;s22;s22;s22;/rC:-2.1601,-.8877,-.6022;2.9519,-2.8089,.1119;-3.6337,3.5436,-.4318;-4.9629,2.2088,.8125;-2.7541,1.7649,.5383;-3.0702,-.6887,.4668;-2.742,.5395,1.2985;-.9146,-1.3478,-.3488;1.6931,-2.2854,-.0525;-.4751,-1.8244,.8823;-.0328,-1.3531,-1.4319;.8297,-2.2826,1.0261;1.2587,-1.8232,-1.2894;4.0471,-2.0351,-.1357;-3.8741,2.4818,.3437;4.0255,-.6457,-.0996;5.2333,-2.7127,-.3965;-4.7087,4.46,-.667;5.1992,.0577,-.3362;6.3969,-1.9958,-.6237;6.3874,-.6071,-.6005;-4.8849,5.4392,.4703;-4.0445,-.5629,-.0065;-3.1382,-1.5729,1.1084;-3.4652,.6018,2.1121;-1.7619,.448,1.767;-1.1217,-1.8491,1.7485;-.3704,-.9918,-2.3954;1.1646,-2.6462,1.9895;1.924,-1.8292,-2.1442;-1.9083,2.0479,.0694;3.1119,-.1062,.1152;5.2401,-3.7953,-.4181;-5.634,3.9198,-.8713;-4.4268,4.9851,-1.5787;5.1778,1.1395,-.3081;7.3163,-2.5298,-.827;7.2963,-.0505,-.7859;-5.1976,4.9493,1.3921;-3.9647,5.9907,.6654;-5.6544,6.1644,.203; 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" 282.1861999999998 AuxInfo=1/0/N:22,18,21,19,20,16,17,10,11,12,13,7,6,8,14,9,15,5,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,19.1/rA:41nOOOO1NCCC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s5s6;s1;s2;s8;s8;s9s10;s9s11;s2;s3s4s5;s14;s14;s3;s16;s17;s19s20;s18;s6;s6;s7;s7;s10;s11;s12;s13;s5;s16;s17;s18;s18;s19;s20;s21;s22;s22;s22;/rC:-2.1601,-.8877,-.6022;2.9519,-2.8089,.1119;-3.6337,3.5436,-.4318;-4.9629,2.2088,.8125;-2.7541,1.7649,.5383;-3.0702,-.6887,.4668;-2.742,.5395,1.2985;-.9146,-1.3478,-.3488;1.6931,-2.2854,-.0525;-.4751,-1.8244,.8823;-.0328,-1.3531,-1.4319;.8297,-2.2826,1.0261;1.2587,-1.8232,-1.2894;4.0471,-2.0351,-.1357;-3.8741,2.4818,.3437;4.0255,-.6457,-.0996;5.2333,-2.7127,-.3965;-4.7087,4.46,-.667;5.1992,.0577,-.3362;6.3969,-1.9958,-.6237;6.3874,-.6071,-.6005;-4.8849,5.4392,.4703;-4.0445,-.5629,-.0065;-3.1382,-1.5729,1.1084;-3.4652,.6018,2.1121;-1.7619,.448,1.767;-1.1217,-1.8491,1.7485;-.3704,-.9918,-2.3954;1.1646,-2.6462,1.9895;1.924,-1.8292,-2.1442;-1.9083,2.0479,.0694;3.1119,-.1062,.1152;5.2401,-3.7953,-.4181;-5.634,3.9198,-.8713;-4.4268,4.9851,-1.5787;5.1778,1.1395,-.3081;7.3163,-2.5298,-.827;7.2963,-.0505,-.7859;-5.1976,4.9493,1.3921;-3.9647,5.9907,.6654;-5.6544,6.1644,.203; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O N C H 1.6280 1.8900 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 2437 GEPOL Volume 2065.0286 GEPOL Surface-area 1217.0879 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1015.02655420 1658.76324343 -2673.78979763 -4675.31310507 2001.52330745 -0.03057936 -2025.66953641 1010.64298221 2.00433741 80.000061329478 80.000061329478 160.000122658956 -97.185189296290 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -524.4937 -524.4315 -524.2357 -522.6100 -393.0455 -283.7045 -281.5283 -281.4635 -281.2718 -280.9987 -280.9785 -280.5377 -279.8644 -279.8357 -279.7894 -279.7822 -279.7771 -279.7504 -279.6921 -279.6470 -279.5532 -279.1924 -33.5362 -32.8265 -32.4368 -30.8752 -28.5732 -26.8707 -26.4713 -24.5325 -24.0664 -23.7978 -23.6005 -23.4978 -22.7353 -21.3743 -20.4823 -20.0643 -19.7769 -19.6049 -18.9186 -18.5864 -17.9167 -17.7964 -17.3110 -16.6520 -16.4135 -16.2334 -16.0978 -15.7969 -15.5519 -15.2758 -14.9839 -14.8059 -14.7303 -14.5663 -14.3453 -14.2693 -14.0105 -13.8298 -13.6632 -13.4464 -13.2452 -13.1045 -12.9010 -12.7128 -12.4241 -12.4094 -11.9630 -11.9000 -11.7331 -11.5246 -11.2292 -10.8833 -10.5460 -9.6729 -9.6174 -9.3938 -8.8287 -8.1160 1.3368 1.7820 1.8744 2.2577 3.3101 3.4774 3.8087 3.8443 4.0885 4.2567 4.3581 4.6275 4.7117 4.7666 4.9053 5.0341 5.1085 5.2609 5.4222 5.4580 5.5543 5.6275 5.7172 5.8198 5.9217 6.1167 6.1750 6.2345 6.3593 6.4033 6.8086 6.9536 7.3823 7.4506 7.5206 7.6772 7.9135 7.9315 7.9956 8.0645 8.0889 8.2094 8.2702 8.5252 8.6360 8.7740 8.8269 8.8769 9.0342 9.1094 9.2147 9.4378 9.6222 9.6338 9.8815 10.0389 10.0616 10.1969 10.5085 10.6722 10.7526 10.9301 10.9847 11.1910 11.3347 11.3696 11.5815 11.7156 11.7997 11.9736 12.0671 12.1748 12.2663 12.3461 12.5099 12.5653 12.6157 12.7953 12.9084 12.9833 13.1276 13.2333 13.3504 13.5055 13.5950 13.6249 13.6936 13.8445 13.9598 13.9752 13.9999 14.1597 14.2457 14.3840 14.4480 14.5323 14.6635 14.7157 14.7693 14.8976 15.0924 15.1175 15.2827 15.3648 15.4896 15.6122 15.7458 15.9246 16.0103 16.1864 16.3114 16.5055 16.6223 16.7600 16.7927 16.9794 17.1249 17.1941 17.4149 17.6547 17.7644 17.8678 17.9148 18.2043 18.5139 18.7056 18.9305 19.2019 19.2758 19.4171 19.5326 19.6871 19.7964 19.9201 20.1587 20.1952 20.5870 20.6274 20.7138 20.8164 20.8702 21.0978 21.1473 21.3072 21.7714 21.8255 21.9002 21.9984 22.3426 22.4131 22.5729 22.6698 22.8195 22.9380 23.2500 23.3682 23.5715 23.7507 23.9831 24.2040 24.3850 24.4031 24.5111 24.8780 24.9882 25.1416 25.3697 25.4216 25.4560 25.7194 25.8508 26.0966 26.4111 26.5239 26.6215 26.8511 26.9453 27.2179 27.2803 27.4716 27.5344 27.5851 28.1124 28.2215 28.2968 28.7226 28.9026 29.0203 29.1025 29.1756 29.2540 29.4434 29.5690 29.7041 29.8997 30.0137 30.1677 30.2321 30.3872 30.5780 30.8358 30.9010 31.1964 31.3783 31.4708 31.8764 31.9733 32.0801 32.2028 32.4424 32.5466 32.7279 32.8960 33.0781 33.2807 33.4589 33.5761 33.7739 34.2520 34.2748 34.3198 34.4203 34.5611 34.7703 34.9449 35.0381 35.3442 35.4402 35.4810 35.6014 35.7897 35.9987 36.2484 36.7065 36.8440 36.8775 37.1888 37.2481 37.2864 37.4245 37.8588 37.9902 38.0674 38.2627 38.3403 38.5137 38.7607 38.9076 39.0548 39.2324 39.5689 39.6248 39.7313 39.9301 40.0481 40.0820 40.2718 40.4011 40.5123 40.5852 40.6791 41.1012 41.1442 41.2310 41.4169 41.5331 41.9901 42.0168 42.1135 42.3216 42.3983 42.7485 42.8501 43.0700 43.1991 43.3653 43.6656 43.7142 43.8540 43.9663 44.1722 44.2662 44.4028 44.4572 44.7797 44.8170 44.8970 45.0615 45.2570 45.4580 45.5652 45.6392 45.7799 46.0539 46.1330 46.3263 46.5244 46.6816 46.9272 47.1057 47.2800 47.6551 47.8307 47.9046 48.1168 48.2935 48.7456 48.8297 49.1169 49.3659 49.5242 49.8371 49.8855 50.4538 50.8460 50.9655 51.2824 51.8037 52.1741 52.3926 52.8435 52.9413 53.1868 53.4369 53.5412 53.8022 54.4843 54.7377 55.1533 55.3642 55.4348 55.5037 55.6243 55.7307 56.1525 56.2429 56.5797 56.8374 56.9761 57.1753 57.3774 57.8290 57.9632 58.0830 58.3647 58.7741 58.8831 59.1060 59.5033 59.9281 60.0409 60.1206 60.3133 60.7848 61.1784 61.2699 61.8654 62.4078 62.4943 63.2595 63.3800 63.5635 63.8583 64.0619 64.3050 64.7942 64.9693 65.2783 65.4620 65.8518 66.1575 66.3826 66.4701 66.9369 67.0198 67.2923 67.4606 67.4864 67.7310 67.9710 68.2532 68.8625 69.0135 69.2845 69.9310 70.2595 70.3963 71.1942 71.8417 72.0605 72.3202 72.5463 72.7535 73.0366 73.1130 73.2964 73.4205 73.7544 73.8110 74.0572 74.4696 74.6651 74.9199 75.0542 75.4327 75.7996 75.8542 76.1111 76.3596 76.7133 76.9410 77.1171 77.2911 77.4654 77.7188 77.9203 78.0690 78.2201 78.3138 78.4410 78.4636 78.7666 78.8326 79.1929 79.3533 79.4530 79.5597 79.6312 79.7650 80.1606 80.2632 80.5480 80.6193 80.7029 81.0027 81.0677 81.3000 81.4068 81.5079 81.6434 81.9081 82.0461 82.2137 82.4731 82.5115 82.8213 82.9616 83.1657 83.4445 83.5326 83.7348 83.8819 84.1616 84.2820 84.3676 84.6471 84.8781 85.1044 85.2097 85.3076 85.3874 85.5007 85.6474 85.7230 85.8926 86.0023 86.0299 86.3283 86.4555 86.6350 86.7978 86.8496 86.9340 87.2277 87.4351 87.6303 87.8296 87.8730 87.9737 88.0653 88.1906 88.3567 88.5932 88.6678 88.7126 88.9133 88.9938 89.1514 89.2998 89.5031 89.5619 89.6542 89.7515 90.0168 90.1330 90.3122 90.5254 90.6697 90.7709 91.0751 91.2105 91.2375 91.5091 91.7166 91.9480 92.1757 92.2755 92.5966 92.7158 92.7880 92.8508 92.9876 93.1643 93.2103 93.4140 93.5059 93.6009 93.6833 93.8310 93.9682 94.1319 94.2517 94.3640 94.7539 94.9885 95.0366 95.2566 95.4761 95.5416 95.7746 96.0617 96.3332 96.7259 96.8669 96.9227 97.2514 97.3862 97.4907 97.5178 97.7697 97.9128 98.0521 98.0779 98.5618 98.6126 98.8694 98.9684 99.1035 99.2516 99.3634 99.5100 99.6254 99.8131 100.1469 100.2038 100.5910 100.7500 100.9342 101.0070 101.2361 101.6742 101.8510 102.3906 102.4397 102.5620 102.6416 102.8830 102.9680 103.2781 103.5472 103.8974 104.0845 104.4594 104.7773 104.8994 105.1156 105.3981 105.4682 105.5370 105.5701 105.7710 105.9404 105.9750 106.2166 106.3612 106.5762 106.6676 106.7646 106.8290 107.0411 107.1379 107.3529 107.5015 107.6424 107.6779 107.8629 107.9574 108.0484 108.3889 108.7035 109.1478 109.3106 109.4282 109.5138 109.5811 109.7847 109.9780 110.2114 110.4090 110.5304 110.9729 111.0975 111.2819 111.6419 111.7648 111.9542 112.2005 112.4479 112.8623 113.0015 113.0835 113.4388 113.5751 113.6601 114.0159 114.1469 114.2503 114.4369 114.5822 114.7018 114.9509 115.1473 115.2618 115.7750 116.1070 116.1487 116.2595 116.6269 116.7307 117.0037 117.1524 117.3911 117.6656 117.7363 117.8507 118.0419 118.2179 118.3686 118.6147 118.8206 118.9113 118.9748 119.1118 119.1930 119.2911 119.3918 119.6841 119.9093 120.0877 120.1686 120.3305 120.6835 120.8937 121.0680 121.1033 121.5633 121.8473 122.0786 122.2779 122.3935 122.7235 122.9300 123.1045 123.4944 123.9525 124.1840 125.2077 125.2596 125.8109 125.9596 126.2824 126.5170 126.5936 126.9261 127.0799 127.4701 127.8598 127.9722 128.3371 128.6193 129.0762 129.1669 129.5097 129.6629 129.7049 130.0322 130.1728 130.2603 130.7263 130.7614 130.9469 131.1265 131.6197 131.8053 131.8966 132.1849 132.4005 132.6326 132.9164 133.0995 133.2857 133.7678 134.0462 134.2173 134.3358 134.6680 135.3140 135.3968 135.7531 135.8796 136.3443 136.8288 136.9815 137.1974 137.5900 137.8492 137.9468 138.3481 138.4223 138.5438 138.7348 138.9519 139.2709 139.6953 140.5505 140.8546 141.2601 141.7352 142.0754 142.9643 143.2554 143.6110 143.7984 143.9819 144.3604 144.5927 144.6178 145.6159 146.3840 146.6531 147.0422 147.3671 147.4417 147.6528 147.8580 147.9474 148.0645 148.2201 148.3859 148.4393 148.4899 148.7470 149.1494 149.3245 149.4556 149.7631 150.1692 150.4901 150.6439 151.0216 151.1655 151.5222 151.9155 152.2643 152.7183 153.0361 153.2153 153.4215 153.5654 154.2085 154.5181 155.0762 155.1089 155.6418 155.7991 156.0844 156.6165 156.6607 156.7332 156.8959 157.2744 157.5319 157.8467 158.1003 158.6419 159.3801 160.0119 160.4200 161.0800 162.5074 163.5691 163.8763 164.1092 164.5174 166.3861 167.3810 167.6376 168.8321 169.0980 169.7917 169.8797 171.6383 172.9395 173.4691 174.5100 174.7743 176.8345 177.1425 178.0911 178.8579 179.8027 180.8769 181.1470 181.9955 183.3469 185.5900 185.6987 186.2978 186.6735 188.0459 188.7701 189.4225 190.7687 192.6598 193.0173 193.9693 194.1776 195.7820 196.3335 199.1690 201.1599 202.9150 205.9132 206.6190 207.0989 207.9896 617.9995 620.1246 630.9153 631.6852 633.1256 634.1546 634.6270 635.2632 636.7379 637.3170 637.4761 639.1632 641.5787 645.8327 646.6813 656.1800 658.0007 902.2102 1197.2435 1208.0602 1212.9501 1215.5584 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 O O O O N 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 -0.340047 -0.333293 -0.335433 -0.541843 -0.227819 0.035822 -0.083677 0.305732 0.212419 -0.202852 -0.230980 -0.232337 -0.149518 0.294857 0.522160 -0.194123 -0.250671 0.045808 -0.161273 -0.122399 -0.192245 -0.252012 0.115154 0.102513 0.103063 0.128511 0.141342 0.138597 0.146543 0.156620 0.176803 0.152667 0.143637 0.086702 0.104794 0.158490 0.156371 0.156755 0.086582 0.085570 0.093008 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 O O O O N 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 8.3400 8.3333 8.3354 8.5418 7.2278 5.9642 6.0837 5.6943 5.7876 6.2029 6.2310 6.2323 6.1495 5.7051 5.4778 6.1941 6.2507 5.9542 6.1613 6.1224 6.1922 6.2520 0.8848 0.8975 0.8969 0.8715 0.8587 0.8614 0.8535 0.8434 0.8232 0.8473 0.8564 0.9133 0.8952 0.8415 0.8436 0.8432 0.9134 0.9144 0.9070 8.0000 8.0000 8.0000 8.0000 7.0000 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 -0.3400 -0.3333 -0.3354 -0.5418 -0.2278 0.0358 -0.0837 0.3057 0.2124 -0.2029 -0.2310 -0.2323 -0.1495 0.2949 0.5222 -0.1941 -0.2507 0.0458 -0.1613 -0.1224 -0.1922 -0.2520 0.1152 0.1025 0.1031 0.1285 0.1413 0.1386 0.1465 0.1566 0.1768 0.1527 0.1436 0.0867 0.1048 0.1585 0.1564 0.1568 0.0866 0.0856 0.0930 2.0565 2.0614 2.0721 1.9611 3.1494 3.8365 3.8674 3.7769 3.7502 3.8245 4.0085 4.0303 3.9601 3.6944 4.3056 3.8792 3.9918 3.8638 3.9124 3.8964 3.9047 3.9110 1.0056 1.0022 1.0269 0.9982 1.0063 1.0123 1.0069 0.9937 1.0170 1.0009 1.0098 1.0130 0.9954 0.9909 0.9893 0.9909 1.0151 1.0050 1.0082 2.0565 2.0614 2.0721 1.9611 3.1494 3.8365 3.8674 3.7769 3.7502 3.8245 4.0085 4.0303 3.9601 3.6944 4.3056 3.8792 3.9918 3.8638 3.9124 3.8964 3.9047 3.9110 1.0056 1.0022 1.0269 0.9982 1.0063 1.0123 1.0069 0.9937 1.0170 1.0009 1.0098 1.0130 0.9954 0.9909 0.9893 0.9909 1.0151 1.0050 1.0082 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.8980 1.0663 0.8837 0.9832 1.1694 0.8784 1.7961 0.8812 1.2777 0.9635 0.9379 0.9746 1.0044 0.9914 0.9963 1.3114 1.3635 1.4479 1.3588 1.3881 0.9823 1.4783 0.9849 0.9744 0.9756 1.3348 1.3611 1.4147 0.9696 1.4525 0.9848 0.9610 0.9988 0.9800 1.4246 0.9755 1.3966 0.9799 0.9830 0.9884 0.9866 0.9849 0 5 0 7 1 8 1 13 2 14 2 17 3 14 4 6 4 14 4 30 5 6 5 22 5 23 6 24 6 25 7 9 7 10 8 11 8 12 9 11 9 26 10 12 10 27 11 28 12 29 13 15 13 16 15 18 15 31 16 19 16 32 17 21 17 33 17 34 18 20 18 35 19 20 19 36 20 37 21 38 21 39 21 40 -0.016522890 -1015.043077090067 -8.97882 9.63424 0.65543 13.91401 -13.11377 0.80024 2.33518 -2.26738 0.06780 1.03661 2.63486