Orca 5.0.4 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 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 S S P O O O O O N 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 1 1 2 3 3 3 3 3 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 309.21446099999986 AuxInfo=1/0/N:19,16,17,14,18,12,13,10,11,15,9,7,8,6,4,5,3,2,1/E:(2,3)(6,7)(15,16)/CRV:9.3,10.3,12.1,13.1,17.4,18.1/rA:39nSS1P4OOOO1O1NCC3CCCC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;;;;;s1;s7s9s10;s4;s5;s9;s6s8s9;s12;s13;s6;s18;s10;s10;s12;s12;s13;s13;s14;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;/rC:-.007,1.2481,.8284;-2.252,-.419,2.5913;-1.6332,-.0497,.808;-2.7117,.5392,-.22;-1.0285,-1.2688,-.0286;3.5857,-.7558,.044;.1608,.0238,-2.7329;2.8659,1.3541,-.1534;1.8203,-.3718,-1.2516;.2353,1.5575,-.9508;.7427,.3631,-1.7283;-3.7859,1.411,.1772;-1.7454,-2.5067,-.2279;1.9825,-1.7477,-1.7191;2.7751,.1787,-.4118;-3.3174,2.7912,.5684;-2.6159,-2.4729,-1.4604;4.7089,-.3548,.8484;5.8586,.1496,.009;.9159,2.4047,-1.0167;-.7056,1.8644,-1.4032;-4.3465,.9434,.9892;-4.4364,1.4574,-.695;-2.3291,-2.7409,.6656;-.9695,-3.2649,-.3228;2.9116,-1.8707,-2.2729;1.1609,-1.9987,-2.3796;1.9695,-2.4407,-.8808;-2.7179,3.2528,-.2169;-2.7398,2.7864,1.4926;-4.1919,3.4224,.732;-3.4824,-1.8244,-1.3405;-2.9841,-3.4809,-1.6559;-2.0535,-2.1482,-2.3365;4.9915,-1.2627,1.3783;4.3961,.381,1.5899;6.1735,-.595,-.7226;5.6184,1.0744,-.5145;6.7085,.3517,.6623; 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 1157 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 174 Dim 902 ENuc 2156.7846048858 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 1.079e-04 Time for diagonalization 0.272 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.193 sec Total time needed 0.471 sec 16 16 15 8 8 8 8 8 7 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 1 309.21446099999986 AuxInfo=1/0/N:19,16,17,14,18,12,13,10,11,15,9,7,8,6,4,5,3,2,1/E:(2,3)(6,7)(15,16)/CRV:9.3,10.3,12.1,13.1,17.4,18.1/rA:39nSS1P4OOOO1O1NCC3CCCC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;;;;;s1;s7s9s10;s4;s5;s9;s6s8s9;s12;s13;s6;s18;s10;s10;s12;s12;s13;s13;s14;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;/rC:-.007,1.2481,.8284;-2.252,-.419,2.5913;-1.6332,-.0497,.808;-2.7117,.5392,-.22;-1.0285,-1.2688,-.0286;3.5857,-.7558,.044;.1608,.0238,-2.7329;2.8659,1.3541,-.1534;1.8203,-.3718,-1.2516;.2353,1.5575,-.9508;.7427,.3631,-1.7283;-3.7859,1.411,.1772;-1.7454,-2.5067,-.2279;1.9825,-1.7477,-1.7191;2.7751,.1787,-.4118;-3.3174,2.7912,.5684;-2.6159,-2.4729,-1.4604;4.7089,-.3548,.8484;5.8586,.1496,.009;.9159,2.4047,-1.0167;-.7056,1.8644,-1.4032;-4.3465,.9434,.9893;-4.4364,1.4574,-.695;-2.3291,-2.7409,.6656;-.9695,-3.2649,-.3228;2.9116,-1.8707,-2.2729;1.1609,-1.9987,-2.3796;1.9695,-2.4407,-.8808;-2.7179,3.2528,-.2169;-2.7398,2.7864,1.4926;-4.1919,3.4224,.732;-3.4824,-1.8244,-1.3405;-2.9841,-3.4809,-1.6559;-2.0535,-2.1482,-2.3365;4.9915,-1.2627,1.3784;4.3961,.381,1.5899;6.1735,-.595,-.7226;5.6184,1.0744,-.5145;6.7085,.3517,.6623; 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" 309.21446099999986 AuxInfo=1/0/N:19,16,17,14,18,12,13,10,11,15,9,7,8,6,4,5,3,2,1/E:(2,3)(6,7)(15,16)/CRV:9.3,10.3,12.1,13.1,17.4,18.1/rA:39nSS1P4OOOO1O1NCC3CCCC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;;;;;s1;s7s9s10;s4;s5;s9;s6s8s9;s12;s13;s6;s18;s10;s10;s12;s12;s13;s13;s14;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;/rC:-.007,1.2481,.8284;-2.252,-.419,2.5913;-1.6332,-.0497,.808;-2.7117,.5392,-.22;-1.0285,-1.2688,-.0286;3.5857,-.7558,.044;.1608,.0238,-2.7329;2.8659,1.3541,-.1534;1.8203,-.3718,-1.2516;.2353,1.5575,-.9508;.7427,.3631,-1.7283;-3.7859,1.411,.1772;-1.7454,-2.5067,-.2279;1.9825,-1.7477,-1.7191;2.7751,.1787,-.4118;-3.3174,2.7912,.5684;-2.6159,-2.4729,-1.4604;4.7089,-.3548,.8484;5.8586,.1496,.009;.9159,2.4047,-1.0167;-.7056,1.8644,-1.4032;-4.3465,.9434,.9892;-4.4364,1.4574,-.695;-2.3291,-2.7409,.6656;-.9695,-3.2649,-.3228;2.9116,-1.8707,-2.2729;1.1609,-1.9987,-2.3796;1.9695,-2.4407,-.8808;-2.7179,3.2528,-.2169;-2.7398,2.7864,1.4926;-4.1919,3.4224,.732;-3.4824,-1.8244,-1.3405;-2.9841,-3.4809,-1.6559;-2.0535,-2.1482,-2.3365;4.9915,-1.2627,1.3783;4.3961,.381,1.5899;6.1735,-.595,-.7226;5.6184,1.0744,-.5145;6.7085,.3517,.6623; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O N C H 2.4900 2.1200 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 2308 GEPOL Volume 2300.8578 GEPOL Surface-area 1255.7076 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1961.99450607 2156.78460489 -4118.77911095 -6991.73260611 2872.95349516 -0.02754237 -3918.34765809 1956.35315202 2.00288361 87.000006116865 87.000006116865 174.000012233729 -132.531959412242 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2420.9137 -2419.3921 -2103.0955 -524.8532 -524.4147 -524.3977 -523.2788 -523.0886 -394.0645 -284.2843 -283.3414 -281.2016 -281.1878 -281.1726 -280.9106 -280.3816 -279.2979 -279.2704 -279.2385 -219.4485 -217.9771 -184.3704 -163.7668 -163.6667 -163.5278 -162.2820 -162.1312 -162.1267 -134.1055 -134.0965 -134.0584 -34.1268 -32.6610 -32.4482 -31.5298 -31.3905 -29.1890 -25.5350 -24.4073 -24.2440 -23.7806 -23.2077 -22.6322 -21.8877 -21.3091 -20.7249 -20.1819 -19.7703 -18.0005 -17.9642 -17.3602 -16.9896 -16.8441 -16.6948 -16.2407 -16.1070 -15.7695 -15.5304 -15.3515 -15.1865 -14.7606 -14.6149 -14.4450 -14.3735 -14.0449 -13.8874 -13.5894 -13.4800 -13.3443 -13.1596 -12.9715 -12.8652 -12.8403 -12.4702 -12.2707 -11.9174 -11.6931 -11.4924 -11.3630 -11.2082 -11.0334 -10.8233 -10.4095 -10.1293 -9.7651 -9.3207 -9.1771 1.1384 2.2638 2.5967 2.9514 3.0474 3.3314 3.5943 3.6713 3.9549 4.0952 4.3747 4.5294 4.6174 4.6452 4.7458 4.9820 5.0912 5.2099 5.3650 5.4407 5.4585 5.5367 5.6071 5.6961 5.7600 5.8852 6.0333 6.1931 6.3158 6.4210 6.4750 6.8567 7.0389 7.1842 7.3226 7.4263 7.5548 7.6095 7.8574 7.9923 8.0466 8.2959 8.3644 8.5769 8.6836 8.7482 8.8387 8.9366 9.1331 9.1895 9.3453 9.3850 9.5965 9.7312 9.8817 9.9593 10.1165 10.2972 10.5391 10.9082 11.0659 11.2729 11.3939 11.6005 11.7592 11.8391 11.9913 12.0158 12.4054 12.5640 12.7624 12.8030 12.8952 13.0903 13.1533 13.3793 13.4616 13.5035 13.6378 13.8266 13.9193 13.9420 14.0092 14.1426 14.1966 14.3134 14.3827 14.4365 14.4771 14.5232 14.6715 14.7703 14.9902 15.0341 15.1300 15.1853 15.2449 15.3237 15.4180 15.5058 15.7801 15.8303 15.9188 16.0623 16.3732 16.5230 16.6283 16.7144 16.8515 16.9556 17.0571 17.2880 17.5664 17.6746 17.8835 18.0004 18.1473 18.2771 18.4379 18.6464 18.9708 19.0274 19.3436 19.4377 19.6147 19.7198 19.9863 20.1336 20.4925 20.7095 20.9988 21.0834 21.2914 21.6775 21.7151 21.8921 22.1409 22.3080 22.4194 22.8609 22.9049 23.2214 23.4446 23.5668 23.6772 23.7708 24.0774 24.2234 24.3519 24.6618 24.8009 24.9556 25.1192 25.3250 25.4528 25.5318 25.7512 25.8571 26.1833 26.4080 26.5967 26.9789 27.2557 27.3095 27.3984 27.5971 27.6773 27.8176 27.9601 28.2575 28.3316 28.4824 28.6209 28.7868 29.0242 29.1608 29.1951 29.4313 29.6924 29.7879 29.9206 30.0753 30.1538 30.3234 30.5565 30.7241 30.8345 31.1234 31.2069 31.3196 31.6518 31.8041 31.9842 32.1456 32.2550 32.5676 32.8604 33.0525 33.2942 33.3223 33.5141 33.6141 33.8768 33.9724 34.1349 34.1747 34.4463 34.7024 34.9526 35.0131 35.0483 35.1651 35.2893 35.4446 35.6020 35.9768 36.0389 36.3372 36.4167 36.7343 37.1338 37.2649 37.6025 37.7747 37.8556 38.2811 38.3157 38.8006 38.8403 38.9686 39.2232 39.4061 39.8125 40.0804 40.1341 40.3048 40.5847 40.6859 40.8969 41.1540 41.2372 41.3548 41.4279 41.4786 41.7178 41.8979 41.9137 41.9697 42.2829 42.3358 42.3783 42.5140 42.8975 42.9700 43.0967 43.1516 43.2744 43.3535 43.5375 43.6721 43.7652 43.8500 43.9933 44.2316 44.4439 44.4720 44.5212 44.7473 44.7947 45.0627 45.1969 45.3902 45.5802 45.6554 45.7201 45.9339 46.0810 46.2227 46.4251 46.6408 46.6729 46.9306 47.1665 47.1957 47.3814 47.5686 47.8567 47.9952 48.0658 48.3843 48.6361 48.9021 49.2934 49.4291 49.7626 49.7775 50.1335 50.3662 50.6151 50.7706 50.9742 51.4052 51.5305 51.6156 51.8113 52.5020 52.7771 53.0304 53.2780 53.6062 53.7500 54.3288 54.6745 54.8834 55.0239 55.1737 55.4130 55.7111 55.8936 56.2850 56.3694 56.8841 56.9284 57.4419 57.5619 57.7396 57.7781 58.1340 58.4704 58.7277 58.8328 59.0529 59.4228 59.4924 59.9455 60.2286 60.5177 60.9510 61.4657 61.4882 61.8115 61.9656 62.4243 62.6798 62.9198 63.2971 63.5038 63.7787 64.2177 64.5481 64.6997 64.9681 65.1375 65.4953 65.7513 65.9358 66.2750 66.3467 67.0370 67.4542 67.6857 68.0658 68.3058 68.5242 69.1161 69.3120 69.8858 70.1728 70.4267 70.4952 70.8388 71.0680 71.2280 72.0279 72.0959 72.2317 72.4383 72.5455 72.9499 73.1568 73.3452 73.4353 73.6209 73.6865 74.0084 74.1072 74.5942 74.6343 74.7639 74.8953 75.1298 75.2850 76.1984 76.8628 76.9223 77.2198 77.4518 78.1025 78.2628 78.3837 78.6752 78.7546 78.9978 79.3339 79.3745 79.5456 79.7291 79.9390 80.0768 80.3504 80.5151 80.7216 80.8415 80.9100 81.0382 81.1686 81.4092 81.5847 81.8464 82.1325 82.3149 82.4074 82.7964 82.9725 83.2522 83.3871 83.4543 83.5551 83.6409 83.9644 84.1891 84.4151 84.5926 84.8194 84.9964 85.0695 85.3724 85.5098 85.8222 85.9437 86.2043 86.3061 86.4821 86.5420 86.7876 87.0086 87.2402 87.2788 87.6986 87.7946 87.9170 88.1534 88.3261 88.4196 88.5009 88.5798 88.8355 89.1078 89.1691 89.3397 89.7581 89.9347 90.0379 90.1839 90.3517 90.5765 90.8550 90.8799 91.2772 91.6171 91.7037 91.8007 91.9984 92.1686 92.6830 93.2110 93.2274 93.3260 93.6437 94.0674 94.2271 94.3290 94.7602 94.8561 95.1445 95.4439 95.5072 95.8493 96.1974 96.4579 96.6910 96.9500 97.1889 97.4807 97.5615 97.8548 97.9125 98.1503 98.2610 98.5027 98.6345 98.9069 99.1872 99.4825 99.7014 99.7522 99.9859 100.1987 100.3014 100.3833 100.8258 101.0828 101.1583 101.4212 101.5337 101.8114 101.9673 102.1785 102.3527 102.5610 102.7172 102.8581 102.9129 103.2276 103.4708 104.0391 104.3749 104.5552 105.0424 105.3668 105.6140 105.9453 106.0410 106.3413 106.5261 106.6548 106.7495 106.7982 107.0389 107.3949 107.4169 107.7971 108.0319 108.1446 108.3837 108.5705 108.8813 108.9774 109.1857 109.6158 110.0152 110.3098 110.4448 110.8186 110.8967 111.0506 111.1393 111.6447 111.7738 111.9152 112.0195 112.3269 112.5529 113.0403 113.1415 113.1918 113.5189 113.6478 113.7141 113.9916 114.1405 114.2707 114.5925 114.7411 114.8803 115.0912 115.1062 115.4620 115.5960 115.9826 116.1007 116.1867 116.8945 117.2845 117.3891 117.5239 117.7992 118.0129 118.4610 118.4826 118.6132 118.9596 119.1578 119.6780 119.7956 119.8533 120.0658 120.3196 121.0510 121.2171 121.4816 121.5680 121.8600 121.9979 122.4708 122.7566 123.0857 123.2813 123.5813 124.2348 124.4065 125.1191 126.0545 126.5411 126.6003 126.6579 126.8215 127.2549 127.4811 128.0788 128.4193 128.5047 128.8969 129.4905 129.6610 130.0643 130.2249 130.6994 131.1014 132.1301 133.2525 133.4697 133.6149 133.7324 133.9526 134.1510 134.2593 134.3316 134.5008 134.9694 135.0790 135.1672 135.3509 135.4504 136.2625 136.7713 136.9940 137.0612 137.8414 138.2194 138.3920 138.6355 139.0066 139.8399 140.4451 141.2813 141.5883 142.1802 142.5247 142.7113 142.9788 143.0720 143.3225 143.4712 143.6151 143.7942 143.8768 144.1265 144.2689 144.8295 144.9781 145.2106 145.3948 146.0893 146.4588 147.0283 147.2191 147.3997 147.6686 147.9044 148.2079 148.2708 148.3729 148.4221 148.4769 148.5111 148.5867 148.6499 148.9029 149.5175 149.6379 149.8355 150.1925 150.2879 150.5322 150.5855 150.7331 150.8103 151.1360 151.6624 151.8401 152.2089 152.3037 152.6343 153.2485 153.4114 153.6376 153.7520 154.0844 154.4814 154.5903 154.9648 155.1381 155.5751 155.7403 155.9913 156.3149 156.5810 156.7871 156.9360 157.1101 157.2864 157.5633 158.0927 158.2523 158.2881 158.8240 160.2699 161.0664 161.4727 162.2776 162.4546 163.5786 163.7177 166.2255 166.5253 167.0509 167.7644 168.6652 169.4392 169.6295 170.8228 171.3651 173.1646 173.7186 174.0499 175.4335 177.1704 177.3829 178.0460 178.6957 179.3121 181.3834 182.3812 182.8493 183.2219 184.6534 185.8650 186.1801 186.3657 186.6357 186.8402 187.3476 187.8212 188.3591 189.0085 189.1281 189.3909 189.8877 190.2056 190.6616 191.6176 192.1623 192.2861 193.6464 194.6958 194.9800 195.6266 196.1901 196.9173 197.9029 198.9784 199.2973 199.9505 202.7572 206.2519 206.7316 212.5076 219.4445 230.4953 246.5995 247.0008 249.1939 255.8741 260.0475 261.5253 433.2966 524.8083 532.2699 634.7148 636.3033 636.7134 637.4400 639.5795 646.3023 646.4712 646.7274 646.9236 648.4654 901.2138 1198.7770 1199.6699 1204.1194 1205.2046 1208.8174 -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 S S P O O O O O N 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 -0.143310 -0.439293 0.615681 -0.337677 -0.327122 -0.297268 -0.421804 -0.473917 -0.109483 -0.038317 0.223514 0.040405 0.028908 -0.189955 0.500633 -0.249661 -0.244611 0.037876 -0.250438 0.152923 0.127838 0.095263 0.107718 0.092643 0.106583 0.137243 0.108530 0.121590 0.093028 0.079300 0.103987 0.082917 0.100613 0.088432 0.108424 0.092763 0.088263 0.090573 0.097207 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 S S P O O O O O N 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 16.1433 16.4393 14.3843 8.3377 8.3271 8.2973 8.4218 8.4739 7.1095 6.0383 5.7765 5.9596 5.9711 6.1900 5.4994 6.2497 6.2446 5.9621 6.2504 0.8471 0.8722 0.9047 0.8923 0.9074 0.8934 0.8628 0.8915 0.8784 0.9070 0.9207 0.8960 0.9171 0.8994 0.9116 0.8916 0.9072 0.9117 0.9094 0.9028 16.0000 16.0000 15.0000 8.0000 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 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 -0.1433 -0.4393 0.6157 -0.3377 -0.3271 -0.2973 -0.4218 -0.4739 -0.1095 -0.0383 0.2235 0.0404 0.0289 -0.1900 0.5006 -0.2497 -0.2446 0.0379 -0.2504 0.1529 0.1278 0.0953 0.1077 0.0926 0.1066 0.1372 0.1085 0.1216 0.0930 0.0793 0.1040 0.0829 0.1006 0.0884 0.1084 0.0928 0.0883 0.0906 0.0972 2.2852 2.0347 5.4342 2.0666 2.1017 2.1368 2.0622 2.0144 3.1199 3.7894 4.1864 3.8357 3.8546 3.8688 4.2624 3.9134 3.9297 3.8522 3.9176 1.0173 1.0405 1.0138 0.9911 1.0167 0.9876 0.9961 1.0171 0.9954 1.0014 1.0154 1.0126 1.0116 1.0088 1.0072 0.9948 1.0101 1.0049 1.0130 1.0069 2.2852 2.0347 5.4342 2.0666 2.1017 2.1368 2.0622 2.0144 3.1199 3.7894 4.1864 3.8357 3.8546 3.8688 4.2624 3.9134 3.9297 3.8522 3.9176 1.0173 1.0405 1.0138 0.9911 1.0167 0.9876 0.9961 1.0171 0.9954 1.0014 1.0154 1.0126 1.0116 1.0088 1.0072 0.9948 1.0101 1.0049 1.0130 1.0069 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 1.1134 0.9337 1.8611 1.1346 1.1861 0.8551 0.8474 1.2093 0.8639 1.9679 1.8457 1.1009 0.8892 1.1391 0.9745 0.9409 0.9824 0.9589 0.9951 0.9766 0.9684 0.9803 0.9835 0.9802 0.9801 0.9770 0.9894 0.9810 0.9857 0.9842 0.9868 0.9871 0.9614 0.9809 0.9944 0.9868 0.9892 0.9832 0 2 0 9 1 2 2 3 2 4 3 11 4 12 5 14 5 17 6 10 7 14 8 10 8 13 8 14 9 10 9 19 9 20 11 15 11 21 11 22 12 16 12 23 12 24 13 25 13 26 13 27 15 28 15 29 15 30 16 31 16 32 16 33 17 18 17 34 17 35 18 36 18 37 18 38 -0.021444652 -1962.015950718612 4.65678 -3.95016 0.70662 -3.81386 3.14877 -0.66509 -8.64253 7.79892 -0.84361 1.28582 3.26829