Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 S O N 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 1 2 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 230.22089999999992 AuxInfo=1/0/N:9,10,6,7,17,15,16,13,14,4,5,11,12,8,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,14.3,16.1/rA:38nSO1NCCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s1;s11;s12;s12;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s13;s14;s15;s16;s17;/rC:.2037,.2822,-1.3748;-.2072,1.6731,.8373;-2.003,.5262,.0809;-2.8526,1.1183,1.1133;-2.5826,-.4504,-.8341;-3.3048,2.5374,.788;-2.3063,-1.9002,-.4519;-.7206,.9196,.0288;-4.1259,2.6448,-.4873;-2.8718,-2.3023,.9014;1.879,.8842,-.9973;2.7111,-.141,-.2887;3.5787,-.9553,-1.0109;2.6217,-.3124,1.0915;4.3412,-1.9233,-.3714;3.3826,-1.2791,1.7319;4.244,-2.0891,1.0027;-2.3317,1.0991,2.0714;-3.7236,.4724,1.2223;-2.2444,-.2566,-1.8549;-3.6585,-.2753,-.851;-3.8965,2.8918,1.6363;-2.4375,3.1976,.7264;-2.7431,-2.5289,-1.2322;-1.2307,-2.0891,-.4753;-3.5584,2.3305,-1.3649;-5.0295,2.0337,-.4368;-4.4388,3.6752,-.6611;-3.9531,-2.1576,.9457;-2.6754,-3.3561,1.1031;-2.4246,-1.7323,1.7172;2.315,1.1356,-1.964;1.7894,1.8085,-.429;3.6598,-.8308,-2.0847;1.9544,.314,1.67;5.0128,-2.5463,-.9483;3.3046,-1.3985,2.8052;4.8387,-2.8421,1.504; 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 1066 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 136 Dim 832 ENuc 1349.1094608219 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 8.099e-06 Time for diagonalization 0.268 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.144 sec Total time needed 0.416 sec 16 8 7 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 1 230.22089999999992 AuxInfo=1/0/N:9,10,6,7,17,15,16,13,14,4,5,11,12,8,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,14.3,16.1/rA:38nSO1NCCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s1;s11;s12;s12;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s13;s14;s15;s16;s17;/rC:.2037,.2822,-1.3748;-.2072,1.6731,.8373;-2.003,.5262,.0809;-2.8526,1.1183,1.1133;-2.5826,-.4504,-.8341;-3.3048,2.5374,.788;-2.3063,-1.9002,-.4519;-.7206,.9196,.0288;-4.1259,2.6448,-.4873;-2.8718,-2.3023,.9014;1.879,.8842,-.9973;2.7111,-.141,-.2887;3.5787,-.9553,-1.0109;2.6217,-.3124,1.0915;4.3412,-1.9233,-.3714;3.3826,-1.2791,1.7319;4.244,-2.0891,1.0027;-2.3317,1.0991,2.0714;-3.7236,.4724,1.2223;-2.2444,-.2566,-1.8549;-3.6585,-.2753,-.851;-3.8965,2.8918,1.6363;-2.4375,3.1976,.7264;-2.7431,-2.5289,-1.2322;-1.2307,-2.0891,-.4753;-3.5584,2.3305,-1.3649;-5.0295,2.0337,-.4368;-4.4388,3.6752,-.6611;-3.9531,-2.1576,.9457;-2.6754,-3.3561,1.1031;-2.4246,-1.7323,1.7172;2.315,1.1356,-1.964;1.7894,1.8085,-.429;3.6598,-.8308,-2.0847;1.9544,.314,1.67;5.0128,-2.5463,-.9483;3.3046,-1.3985,2.8052;4.8387,-2.8421,1.504; 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" 230.22089999999992 AuxInfo=1/0/N:9,10,6,7,17,15,16,13,14,4,5,11,12,8,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,14.3,16.1/rA:38nSO1NCCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s1;s11;s12;s12;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s13;s14;s15;s16;s17;/rC:.2037,.2822,-1.3748;-.2072,1.6731,.8373;-2.003,.5262,.0809;-2.8526,1.1183,1.1133;-2.5826,-.4504,-.8341;-3.3048,2.5374,.788;-2.3063,-1.9002,-.4519;-.7206,.9196,.0288;-4.1259,2.6448,-.4873;-2.8718,-2.3023,.9014;1.879,.8842,-.9973;2.7111,-.141,-.2887;3.5787,-.9553,-1.0109;2.6217,-.3124,1.0915;4.3412,-1.9233,-.3714;3.3826,-1.2791,1.7319;4.244,-2.0891,1.0027;-2.3317,1.0991,2.0714;-3.7236,.4724,1.2223;-2.2444,-.2566,-1.8549;-3.6585,-.2753,-.851;-3.8965,2.8918,1.6363;-2.4375,3.1976,.7264;-2.7431,-2.5289,-1.2322;-1.2307,-2.0891,-.4753;-3.5584,2.3305,-1.3649;-5.0295,2.0337,-.4368;-4.4388,3.6752,-.6611;-3.9531,-2.1576,.9457;-2.6754,-3.3561,1.1031;-2.4246,-1.7323,1.7172;2.315,1.1356,-1.964;1.7894,1.8085,-.429;3.6598,-.8308,-2.0847;1.9544,.314,1.67;5.0128,-2.5463,-.9483;3.3046,-1.3985,2.8052;4.8387,-2.8421,1.504; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S O N C H 2.4900 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 2201 GEPOL Volume 1929.0672 GEPOL Surface-area 1086.2949 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1074.42121150 1349.10946082 -2423.53067232 -4146.83361985 1723.30294753 -0.01889149 -2144.97428838 1070.55307689 2.00361321 68.000128095913 68.000128095913 136.000256191827 -87.038178725066 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2420.5731 -522.6714 -393.3440 -283.0701 -280.4568 -280.4356 -280.3241 -280.0152 -279.6759 -279.6671 -279.6445 -279.6317 -279.6123 -279.3729 -279.3248 -279.0795 -279.0605 -219.1092 -163.4270 -163.3210 -163.1989 -31.9138 -28.9406 -26.7648 -25.1497 -24.6525 -24.1836 -23.4718 -23.3722 -22.1455 -21.8642 -20.8109 -19.6774 -19.4578 -19.0208 -18.7291 -17.0478 -16.8142 -16.5006 -16.1326 -15.7125 -15.4374 -15.1397 -14.8841 -14.6720 -14.3353 -14.2397 -14.0334 -13.7924 -13.7213 -13.5224 -13.3438 -13.2049 -12.7559 -12.2105 -12.1651 -12.0908 -11.9291 -11.8829 -11.6598 -11.6113 -11.4811 -11.3552 -9.8173 -9.5416 -9.3311 -9.1474 -8.7602 1.4886 1.6618 2.6018 3.0065 3.1975 3.8627 3.9316 4.0064 4.1102 4.1437 4.5260 4.6916 4.8785 4.8994 5.0571 5.1011 5.2665 5.4059 5.5133 5.7048 5.7281 6.0077 6.1059 6.1160 6.2681 6.3266 6.6619 6.7691 6.9376 7.0909 7.1264 7.2572 7.5569 7.7859 7.9082 7.9852 8.0965 8.3383 8.4077 8.4665 8.5126 8.5771 8.8337 8.9137 8.9588 9.0908 9.1228 9.2908 9.5677 9.6613 9.7729 10.0391 10.1012 10.4368 10.6141 10.9256 10.9464 11.1453 11.3361 11.5440 11.6509 11.8941 12.0276 12.0491 12.1923 12.3439 12.6112 12.7949 12.9701 13.0230 13.1835 13.2870 13.4834 13.6181 13.7085 13.7471 13.8370 13.9205 13.9682 14.0912 14.1382 14.1888 14.3151 14.4363 14.5994 14.6614 14.7426 14.8162 14.8490 15.0720 15.0840 15.2085 15.4547 15.6374 15.6731 15.7278 15.7807 16.0271 16.0801 16.1432 16.2791 16.4324 16.5384 16.8954 16.9948 17.0727 17.3139 17.6689 17.7796 18.0461 18.1472 18.2810 18.4978 18.7280 19.0961 19.2038 19.4157 19.7026 19.9776 20.1908 20.3985 20.5203 20.5569 20.6920 20.9426 21.1184 21.2693 21.3254 21.7088 21.9562 22.2078 22.4195 22.5948 22.7335 22.8181 23.3085 23.4692 23.5845 23.7692 23.8179 24.0859 24.4217 24.5601 24.7507 25.0615 25.1757 25.4711 25.5381 25.6992 25.9185 26.0586 26.2772 26.9032 27.0139 27.2113 27.3342 27.4871 27.6565 27.8231 28.1872 28.3608 28.6737 28.7797 28.8529 29.0273 29.1655 29.2142 29.5266 29.5769 29.6993 29.9803 30.0518 30.3516 30.4809 30.5473 30.6826 30.8356 30.9618 31.0811 31.4071 31.6424 31.8550 32.0122 32.3141 32.6056 32.8042 32.8806 33.0667 33.2418 33.4483 33.5183 33.5765 33.7721 34.0716 34.1015 34.1278 34.4765 34.7236 34.8135 35.0048 35.1032 35.1924 35.3329 35.4362 35.5293 35.7205 35.8462 36.0837 36.2606 36.5968 36.7691 36.9489 37.3441 37.6674 37.8591 38.2380 38.3051 38.5397 38.5844 38.8971 38.9286 39.0281 39.2289 39.4431 39.6722 40.0486 40.1927 40.3284 40.4629 40.7060 40.7695 41.1213 41.1745 41.4140 41.7858 41.9791 42.1295 42.2921 42.4542 42.5075 42.7280 42.9587 43.0984 43.1882 43.2226 43.3651 43.5117 43.6026 43.6561 43.8391 43.9924 44.1517 44.3495 44.4065 44.6112 45.0132 45.3275 45.4187 45.5364 45.6209 45.8067 45.9499 46.1199 46.3271 46.8741 46.9030 47.1950 47.3767 47.5557 47.6702 47.7257 47.9849 48.1798 48.3255 48.6043 48.8010 49.0074 49.2723 49.3890 49.8228 50.0655 50.2385 50.3928 50.8446 50.9788 51.0479 51.2634 51.3657 51.8785 51.9506 52.6010 53.0109 53.0622 53.4617 53.6864 53.8717 54.0864 54.8046 55.2475 55.3640 55.8991 56.1137 56.3912 56.8355 57.1504 57.5328 57.8129 58.0559 58.2299 58.7320 58.8612 59.2662 59.6987 60.0170 60.2476 60.4057 60.6239 61.0600 61.5402 61.5839 61.9671 62.2927 62.5200 63.1745 63.5449 63.6107 63.9375 65.0233 65.0368 65.1983 65.6315 65.8188 66.3673 67.0404 67.2194 67.4042 67.8110 68.7021 68.8406 69.1029 69.3155 69.7088 70.0204 70.2894 70.4091 70.9823 71.3940 71.6878 71.8052 71.9492 72.2250 72.7497 73.2322 73.3170 73.5836 73.7138 74.1301 74.2234 74.5594 74.8763 74.9914 75.4890 75.6354 75.6878 75.9414 76.2850 76.3357 76.7558 77.3084 77.5155 77.6461 77.7270 77.8000 78.2102 78.5427 78.6812 78.7366 79.0228 79.2824 79.3501 79.7381 79.8868 79.9794 80.1707 80.4467 80.9317 81.0659 81.2485 81.4626 81.6515 81.9491 82.0827 82.2025 82.5273 82.6296 82.9057 83.2451 83.4739 83.5296 83.7436 83.8726 84.1791 84.4582 84.6650 84.8649 85.1379 85.2855 85.4349 85.5558 85.6643 85.7869 86.0285 86.0991 86.3760 86.4690 86.4960 86.5244 86.8026 86.9798 87.1269 87.3049 87.6070 87.6534 87.9673 88.0944 88.2525 88.3105 88.3915 88.4419 88.5466 88.6850 88.9319 89.0873 89.3154 89.4825 89.6175 89.6327 89.7261 90.0097 90.2688 90.5219 90.6769 90.9060 90.9691 91.2245 91.3183 91.4335 91.8631 92.2632 92.3894 92.5495 92.8455 92.8924 93.0184 93.2482 93.3578 93.5513 93.9032 94.1031 94.4182 94.6390 94.8362 94.8719 95.1324 95.2222 95.4728 95.5981 95.7026 96.0665 96.1946 96.4430 96.6012 96.7870 97.1845 97.3500 97.4813 97.6994 97.8861 97.9864 98.2464 98.5246 98.9415 98.9862 99.2142 99.3434 99.4802 99.6427 99.7560 99.9109 100.2732 100.7896 100.9340 101.5450 101.7390 101.8255 102.1006 102.2490 102.3692 102.5488 102.7986 102.9109 103.0502 103.2657 103.4495 103.4866 103.7591 103.8119 104.0983 104.4139 104.5679 104.6609 105.0680 105.3530 105.5366 105.7368 105.7907 105.9131 106.0903 106.4008 106.6197 106.7462 106.9175 107.0551 107.1873 107.3631 107.5518 107.6436 107.9438 108.2154 108.3819 108.5510 108.7594 109.0281 109.2989 109.4124 109.5009 109.5942 109.9678 110.2523 110.3790 110.7226 111.0910 111.2638 111.4549 111.5135 111.7533 112.0015 112.2770 112.4437 112.5995 112.6680 112.9961 113.0191 113.3670 113.5183 114.0393 114.3533 114.4533 114.7163 114.7997 114.9333 115.0952 115.2234 115.5017 115.6562 115.7609 115.9614 116.1156 116.6691 116.8839 117.0250 117.2391 117.4795 117.7359 117.9677 117.9870 118.1377 118.2669 118.4113 118.4536 118.6537 118.7861 118.9190 118.9844 119.1942 119.3738 119.4383 119.8526 120.1246 120.2831 120.5328 120.7156 121.0238 121.1533 121.1579 121.4130 121.6123 121.9400 122.3759 122.6715 122.7690 122.9595 123.8178 124.1484 124.4082 124.9584 125.7382 125.7739 126.0234 126.5094 126.6179 126.8394 127.0311 127.3753 127.6478 128.6401 128.7999 129.1275 129.1826 129.3157 129.4072 129.5535 129.8078 130.0410 130.5075 130.9070 131.0197 131.5109 131.7779 131.8763 132.0410 132.8200 132.8535 132.9547 133.1874 133.3757 133.8458 134.0666 134.5591 134.8174 135.0103 135.2402 135.2895 135.9104 136.2996 136.5049 136.8571 136.8856 136.9206 137.1455 137.8721 138.4264 138.6311 138.7377 139.0790 139.4229 139.9376 140.5098 140.7496 141.1225 141.4383 142.7574 143.2788 143.4802 143.7733 144.1299 144.5344 144.6848 144.8290 145.2399 145.8329 146.0553 146.4161 146.6235 147.0737 147.5944 148.0249 148.1624 148.3333 148.4655 148.7036 148.9306 149.1337 149.2486 149.6274 149.7782 150.0710 150.7320 150.8905 151.0764 151.2665 151.4831 151.8477 152.1758 152.3967 152.4605 152.6314 152.8056 153.0835 153.3932 153.7139 153.9719 154.1326 154.8484 155.3234 155.7721 156.0283 156.4044 156.8707 157.1838 157.4602 157.6578 158.3746 158.5391 159.0265 159.0795 159.1838 159.3436 159.5016 159.7885 160.2981 160.5689 161.4811 163.1302 164.2596 165.9022 168.0590 168.3489 169.6132 170.7501 171.7522 176.9989 177.8101 180.6038 183.5738 184.9913 187.9382 189.0583 189.9947 190.6104 193.2444 195.2231 198.2152 200.8148 247.9323 258.1950 262.8164 543.7471 617.6103 632.2922 633.9543 634.8505 636.3471 637.0868 638.0837 639.8473 641.6182 641.9059 642.8430 647.2790 647.4266 659.0831 903.4217 1199.2442 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 S O N 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 -0.123176 -0.518231 -0.122523 -0.069144 -0.092624 -0.090509 -0.089686 0.316823 -0.283610 -0.277069 -0.064878 0.029918 -0.212160 -0.192442 -0.137668 -0.147302 -0.177548 0.102130 0.106236 0.109019 0.112220 0.071951 0.066594 0.069748 0.060659 0.080578 0.083950 0.097326 0.085253 0.097452 0.082655 0.139622 0.130476 0.137997 0.148188 0.155962 0.156784 0.157029 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 S O N 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 16.1232 8.5182 7.1225 6.0691 6.0926 6.0905 6.0897 5.6832 6.2836 6.2771 6.0649 5.9701 6.2122 6.1924 6.1377 6.1473 6.1775 0.8979 0.8938 0.8910 0.8878 0.9280 0.9334 0.9303 0.9393 0.9194 0.9160 0.9027 0.9147 0.9025 0.9173 0.8604 0.8695 0.8620 0.8518 0.8440 0.8432 0.8430 16.0000 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 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 -0.1232 -0.5182 -0.1225 -0.0691 -0.0926 -0.0905 -0.0897 0.3168 -0.2836 -0.2771 -0.0649 0.0299 -0.2122 -0.1924 -0.1377 -0.1473 -0.1775 0.1021 0.1062 0.1090 0.1122 0.0720 0.0666 0.0697 0.0607 0.0806 0.0840 0.0973 0.0853 0.0975 0.0827 0.1396 0.1305 0.1380 0.1482 0.1560 0.1568 0.1570 2.3147 1.9809 3.1180 3.8608 3.8801 3.8687 3.8785 4.2663 3.9286 3.9232 3.7591 3.6109 3.9830 3.9313 3.8810 3.9146 3.9111 1.0165 0.9938 1.0064 0.9917 1.0131 1.0205 1.0153 1.0255 1.0010 0.9995 1.0065 0.9990 1.0068 1.0019 1.0057 1.0338 1.0053 1.0195 0.9907 0.9921 0.9908 2.3147 1.9809 3.1180 3.8608 3.8801 3.8687 3.8785 4.2663 3.9286 3.9232 3.7591 3.6109 3.9830 3.9313 3.8810 3.9146 3.9111 1.0165 0.9938 1.0064 0.9917 1.0131 1.0205 1.0153 1.0255 1.0010 0.9995 1.0065 0.9990 1.0068 1.0019 1.0057 1.0338 1.0053 1.0195 0.9907 0.9921 0.9908 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 1.1560 0.9115 1.7533 0.8470 0.8714 1.3240 0.9454 0.9915 1.0013 0.9460 0.9837 0.9958 0.9275 1.0054 1.0074 0.9318 1.0040 1.0018 0.9897 0.9945 0.9967 0.9947 0.9968 0.9889 0.8844 0.9936 0.9796 1.3673 1.3469 1.4407 0.9896 1.4554 0.9654 1.4091 0.9815 1.4034 0.9798 0.9800 0 7 0 10 1 7 2 3 2 4 2 7 3 5 3 17 3 18 4 6 4 19 4 20 5 8 5 21 5 22 6 9 6 23 6 24 8 25 8 26 8 27 9 28 9 29 9 30 10 11 10 31 10 32 11 12 11 13 12 14 12 33 13 15 13 34 14 16 14 35 15 16 15 36 16 37 -0.017090469 -1074.438301964394 -20.28005 19.15999 -1.12006 -1.21295 0.44045 -0.77250 2.94505 -3.43704 -0.49200 1.44684 3.67758