Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 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 S S P O O 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 1 1 2 3 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 5 295.2523609999998 AuxInfo=1/0/N:13,8,18,19,14,16,15,17,9,11,10,12,6,7,5,4,3,1,2/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,17.4/rA:34nSSP4OO1C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s2;s4;s6;s7;s6;s7;s8;s9;s10;s11;s12;s14s16;s15s17;s8;s8;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;/rC:.2368,1.1612,-1.2515;-.4121,-.7903,1.4725;-1.2462,.5278,.0742;-2.0716,-.3534,-.9647;-1.9577,1.5959,.8151;.9409,2.4229,-.2123;.2641,-2.0359,.3976;-3.3507,-.9221,-.5974;2.0028,2.1212,.6317;-.5275,-3.1092,.0023;.4418,3.7185,-.2861;1.5896,-1.9521,-.0128;-3.7679,-1.8794,-1.6808;2.5591,3.123,1.4142;.0058,-4.0876,-.8234;1.0108,4.7156,.4919;2.1167,-2.9359,-.8369;2.0644,4.4175,1.3455;1.3253,-3.9998,-1.2469;-3.2646,-1.4352,.3637;-4.0751,-.1141,-.4857;2.3971,1.1157,.6789;-1.5533,-3.1848,.3388;-.3798,3.9495,-.9503;2.2099,-1.1265,.3081;-3.0494,-2.6903,-1.8026;-4.7286,-2.3203,-1.4131;-3.8892,-1.3731,-2.6387;3.3804,2.8882,2.0783;-.6119,-4.9195,-1.1359;.627,5.7256,.4323;3.1473,-2.8675,-1.1595;2.5017,5.1973,1.9557;1.7377,-4.7634,-1.8937; 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 1102 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 162 Dim 832 ENuc 1884.1338821242 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 6.880e-06 Time for diagonalization 0.274 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.147 sec Total time needed 0.424 sec 16 16 15 8 8 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 1 295.2523609999998 AuxInfo=1/0/N:13,8,18,19,14,16,15,17,9,11,10,12,6,7,5,4,3,1,2/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,17.4/rA:34nSSP4OO1C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s2;s4;s6;s7;s6;s7;s8;s9;s10;s11;s12;s14s16;s15s17;s8;s8;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;/rC:.2368,1.1612,-1.2515;-.4121,-.7903,1.4725;-1.2462,.5278,.0742;-2.0716,-.3534,-.9647;-1.9577,1.5959,.8151;.9409,2.4229,-.2123;.2641,-2.0359,.3976;-3.3507,-.9221,-.5974;2.0028,2.1212,.6317;-.5275,-3.1092,.0023;.4418,3.7185,-.2861;1.5896,-1.9521,-.0128;-3.7679,-1.8794,-1.6808;2.5591,3.123,1.4142;.0058,-4.0876,-.8234;1.0108,4.7156,.4919;2.1167,-2.9359,-.8369;2.0644,4.4175,1.3454;1.3253,-3.9998,-1.2469;-3.2646,-1.4352,.3637;-4.0751,-.1141,-.4857;2.3971,1.1157,.6789;-1.5533,-3.1849,.3388;-.3798,3.9495,-.9503;2.2099,-1.1265,.3081;-3.0494,-2.6903,-1.8026;-4.7286,-2.3203,-1.4131;-3.8892,-1.3731,-2.6387;3.3804,2.8882,2.0783;-.6119,-4.9195,-1.1359;.627,5.7256,.4323;3.1473,-2.8675,-1.1595;2.5017,5.1973,1.9557;1.7377,-4.7634,-1.8937; 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" 295.2523609999998 AuxInfo=1/0/N:13,8,18,19,14,16,15,17,9,11,10,12,6,7,5,4,3,1,2/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,17.4/rA:34nSSP4OO1C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s2;s4;s6;s7;s6;s7;s8;s9;s10;s11;s12;s14s16;s15s17;s8;s8;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;/rC:.2368,1.1612,-1.2515;-.4121,-.7903,1.4725;-1.2462,.5278,.0742;-2.0716,-.3534,-.9647;-1.9577,1.5959,.8151;.9409,2.4229,-.2123;.2641,-2.0359,.3976;-3.3507,-.9221,-.5974;2.0028,2.1212,.6317;-.5275,-3.1092,.0023;.4418,3.7185,-.2861;1.5896,-1.9521,-.0128;-3.7679,-1.8794,-1.6808;2.5591,3.123,1.4142;.0058,-4.0876,-.8234;1.0108,4.7156,.4919;2.1167,-2.9359,-.8369;2.0644,4.4175,1.3455;1.3253,-3.9998,-1.2469;-3.2646,-1.4352,.3637;-4.0751,-.1141,-.4857;2.3971,1.1157,.6789;-1.5533,-3.1848,.3388;-.3798,3.9495,-.9503;2.2099,-1.1265,.3081;-3.0494,-2.6903,-1.8026;-4.7286,-2.3203,-1.4131;-3.8892,-1.3731,-2.6387;3.3804,2.8882,2.0783;-.6119,-4.9195,-1.1359;.627,5.7256,.4323;3.1473,-2.8675,-1.1595;2.5017,5.1973,1.9557;1.7377,-4.7634,-1.8937; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O C H 2.4900 2.1200 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 1984 GEPOL Volume 2188.7669 GEPOL Surface-area 1157.2440 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1830.90769381 1884.13388212 -3715.04157593 -6263.47708912 2548.43551319 -0.02840971 -3656.64392707 1825.73623326 2.00283253 80.999990060757 80.999990060757 161.999980121514 -123.392684426588 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 2.0000 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 -2420.9398 -2420.9035 -2102.7852 -524.5481 -522.7611 -281.2905 -280.9028 -280.8984 -280.0459 -280.0449 -280.0322 -280.0068 -279.9365 -279.9104 -279.8960 -279.8899 -279.8769 -279.8682 -279.3227 -219.4858 -219.4453 -184.0999 -163.7942 -163.7518 -163.7096 -163.6654 -163.5697 -163.5360 -133.8422 -133.8233 -133.7770 -32.3917 -29.9828 -27.1175 -27.0705 -25.1660 -24.7563 -24.1191 -23.7954 -23.7690 -22.7970 -22.3779 -20.4608 -19.7693 -19.7003 -19.4003 -19.1360 -18.3441 -17.1636 -17.0188 -16.3197 -15.9755 -15.5254 -15.4223 -15.3776 -15.1287 -14.9541 -14.5680 -14.3888 -14.2631 -13.9434 -13.8057 -13.6918 -13.2797 -13.1396 -12.8521 -12.6542 -12.4165 -12.1985 -12.0928 -11.9204 -11.8358 -11.3224 -11.1377 -10.9568 -10.2687 -9.7089 -9.5749 -9.5272 -9.2850 -9.2081 0.8105 1.0469 1.4534 1.5002 2.1539 2.4142 2.9243 3.4037 3.6990 3.9922 4.2405 4.2942 4.5070 4.6123 4.6517 4.8536 4.9976 5.2452 5.2998 5.4460 5.5469 5.6267 5.7594 5.7777 5.9932 6.1038 6.2772 6.4027 6.4287 6.8347 6.8943 7.1468 7.2551 7.4030 7.6629 7.7448 7.7730 8.0837 8.1296 8.2764 8.3295 8.4260 8.5898 8.6972 8.7877 8.8260 8.8299 8.9805 9.1495 9.3380 9.4518 9.6703 9.8115 9.8382 10.0298 10.2627 10.4066 10.5499 10.6631 10.8351 10.9790 11.2087 11.3275 11.4469 11.5070 11.6572 11.7727 11.8255 11.9893 12.0970 12.3000 12.5100 12.6574 12.8385 12.9699 13.0432 13.0759 13.3720 13.6054 13.6633 13.7028 13.7997 13.9960 14.0658 14.1146 14.1709 14.2636 14.3411 14.4408 14.7735 14.8944 15.0184 15.0398 15.1541 15.3370 15.5280 15.6361 15.6432 15.8240 15.9350 16.1426 16.2242 16.4087 16.6029 16.7119 17.1504 17.1832 17.4992 17.5477 17.7770 17.8680 17.9596 18.1173 18.3573 18.4538 18.6278 18.9168 19.1729 19.4445 19.5380 19.5678 19.6010 19.9415 20.2112 20.4526 20.5575 20.7507 20.8741 21.0108 21.0552 21.4877 21.5551 21.6578 21.8331 21.8842 22.0788 22.1788 22.3642 22.4020 22.6137 22.8600 22.9619 23.0320 23.4227 23.5497 23.6864 23.9265 24.0540 24.1540 24.2107 24.5822 24.8090 25.1470 25.3488 25.5175 25.6665 25.7273 26.0377 26.1695 26.4307 26.6987 26.7836 27.0614 27.3210 27.4402 27.7594 28.0024 28.1463 28.4007 28.5762 28.7932 28.8792 29.0029 29.1413 29.2577 29.3962 29.4976 29.6616 29.7486 30.0388 30.2128 30.3878 30.6309 30.8287 30.9547 31.0217 31.2295 31.5780 31.9091 32.1277 32.2842 32.4005 32.5268 32.7762 32.9381 33.0526 33.3085 33.6626 33.7137 33.8960 34.0218 34.5820 34.6929 34.8692 35.0665 35.1782 35.3144 35.4961 35.6169 35.9482 36.1536 36.3382 36.4466 36.6127 36.8481 36.9826 37.0831 37.3615 37.4745 37.8267 37.9137 37.9270 38.1435 38.3193 38.5619 38.6506 38.7799 38.8068 39.0963 39.1235 39.3895 39.5143 39.6062 39.9269 40.0925 40.1935 40.5020 40.6661 40.8813 40.9993 41.1572 41.5177 41.6524 41.7245 41.9029 42.1669 42.2514 42.4685 42.6447 42.7680 42.8173 43.0246 43.2158 43.3262 43.5080 43.9296 44.0966 44.2544 44.4585 44.5465 44.6162 44.8439 45.3276 45.3657 45.4463 45.5024 45.6383 45.9927 46.0695 46.1828 46.4100 46.5432 46.6318 46.7553 46.8423 47.0776 47.2283 47.2681 47.6916 47.8895 48.0855 48.2585 48.6602 48.7282 48.8811 49.2192 49.4069 49.8736 50.0311 50.2211 50.5466 50.6843 51.0727 51.1996 51.6674 51.6948 51.9494 52.1111 52.6268 52.7564 53.1424 53.2393 53.4545 53.5854 54.0236 54.1971 54.5091 54.7207 54.9428 55.2580 55.3462 55.7350 55.9768 56.1112 56.4139 56.8047 56.8697 57.1830 57.3074 57.4135 57.5377 57.5994 57.7805 58.2267 58.4450 58.6002 58.8134 59.4936 59.6601 59.9094 60.2659 60.9862 61.4191 61.7869 62.3376 62.4386 62.8691 63.2820 63.4616 63.6592 63.6966 63.9273 64.1511 64.5698 64.7520 65.0963 65.1858 65.4752 65.6849 65.8927 66.2345 66.2791 66.8460 67.1120 67.1935 67.3774 67.5733 67.6180 67.9307 68.2541 68.7769 69.2793 69.4535 69.7150 71.0846 71.4979 71.8231 71.9897 72.1003 72.4684 72.9764 73.1716 74.1678 74.7175 74.7711 75.1386 75.4566 75.8245 76.1336 76.2112 76.4233 76.6711 76.8606 76.9766 77.2016 77.3701 77.5419 77.6830 77.8642 78.0879 78.4826 78.5845 78.6696 78.8720 78.9725 79.0387 79.2408 79.5782 79.8001 80.2184 80.3344 80.5638 80.9247 81.0700 81.3885 81.5568 81.7156 81.7721 82.0143 82.1782 82.3782 82.4365 82.5882 83.1226 83.3319 83.7336 83.9461 84.0844 84.2180 84.7549 84.9093 85.1610 85.2139 85.2858 85.3102 85.4549 85.5852 85.6272 85.9271 86.0282 86.1736 86.3322 86.4448 86.6231 86.7535 87.0121 87.2839 87.4484 87.6501 87.6897 87.8882 88.2230 88.4927 88.9324 88.9643 89.0873 89.1197 89.1487 89.2804 89.5983 89.6778 89.8502 89.8892 89.9830 90.1645 90.2767 90.3261 90.7809 91.0244 91.0765 91.1056 91.3487 91.4687 92.1420 92.8514 92.9882 93.0766 93.1153 93.3706 93.6138 93.6677 93.7518 93.7915 93.9441 94.0953 94.6013 94.7260 94.8854 95.1163 95.7296 95.8988 96.1309 96.4323 96.7932 96.8518 97.0231 97.0666 97.3164 97.3854 97.4957 97.6124 98.3004 98.4570 98.7691 99.1023 99.2422 99.3227 99.8552 100.1743 100.5002 100.5670 100.8511 101.0799 101.6522 101.7813 102.1218 102.2650 102.3651 102.4948 102.6765 102.7597 103.2878 103.9045 104.0705 104.9679 105.3256 105.3982 105.4949 105.5344 105.5766 105.6720 105.7951 105.8536 105.8837 106.5965 106.6503 106.9629 107.1458 107.3876 107.4593 107.5729 107.6630 107.6840 107.7680 107.8428 108.1885 108.6299 108.7791 108.9158 109.2232 109.3879 109.5125 109.6692 109.8574 110.1482 110.2923 111.0470 111.3540 112.0988 112.1069 112.3717 112.9642 113.2182 113.6792 114.0548 114.3367 114.4379 114.5726 114.8491 115.0447 115.1042 115.3017 115.6291 115.9795 116.3045 116.4272 116.8730 117.1658 117.2443 117.4699 117.6016 118.1959 118.2770 118.4489 118.4670 118.7056 118.8587 118.9438 119.3002 119.3383 119.4399 119.7420 119.9376 120.3255 120.4448 120.8307 121.0983 121.3361 121.4137 121.6277 121.6806 122.0397 122.1522 122.4633 122.8691 124.0368 125.2131 125.2449 126.2142 126.4714 126.7474 127.2996 128.4020 128.4702 128.7483 128.8041 129.1843 129.2354 129.4651 129.8740 129.9899 130.1775 130.4436 130.6101 131.2237 131.3532 131.8578 131.9991 132.5592 132.7481 132.9518 133.0627 133.2423 133.7973 133.8386 134.0232 134.4024 134.7324 135.2731 135.5019 136.7554 137.6606 137.7008 138.1525 138.3221 138.4819 138.6622 138.7515 141.1074 141.4702 141.8373 142.3788 142.9469 143.3032 143.6542 143.8194 143.9431 144.1054 144.1954 144.3365 144.7612 145.1388 145.9372 146.4020 146.5301 147.1843 147.5747 148.2044 148.2852 148.3863 148.4603 148.4893 148.7446 148.9783 149.3302 149.4418 150.1450 150.3564 150.6394 150.8172 150.8942 151.2755 152.2309 152.4547 153.7147 154.3350 154.7411 154.8722 156.5233 156.7922 156.8703 157.0410 157.3186 158.1343 158.4852 159.0337 159.0988 162.3909 163.6739 163.7966 164.8296 164.8337 166.6377 167.3290 167.4595 168.2650 170.6261 170.7212 171.4131 174.8384 175.5565 176.3940 177.2172 181.8346 181.8713 183.7508 185.2546 185.8020 187.4976 188.1406 188.4566 188.8954 189.4771 189.8110 189.8943 191.0162 192.0398 192.5352 192.8614 196.8964 197.2316 198.9534 200.0334 212.0999 217.1523 236.3753 247.7519 248.8679 256.2504 256.6978 261.7641 261.9939 446.7275 542.3816 542.6979 613.4956 615.5123 628.9039 629.5103 633.7160 634.2633 634.4808 634.6555 636.1171 636.1776 636.6094 646.5277 656.2714 656.4002 1194.5540 1204.0549 -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 S S P O O 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 -0.142852 -0.145780 0.690237 -0.334665 -0.611589 0.026766 -0.003344 -0.007743 -0.075785 -0.091965 -0.101400 -0.075216 -0.233680 -0.216899 -0.197187 -0.183846 -0.215053 -0.094404 -0.089468 0.109360 0.127106 0.169990 0.156977 0.139674 0.180483 0.084175 0.091275 0.092411 0.155901 0.159016 0.158911 0.156375 0.161043 0.161177 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 S S P O O 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 16.1429 16.1458 14.3098 8.3347 8.6116 5.9732 6.0033 6.0077 6.0758 6.0920 6.1014 6.0752 6.2337 6.2169 6.1972 6.1838 6.2151 6.0944 6.0895 0.8906 0.8729 0.8300 0.8430 0.8603 0.8195 0.9158 0.9087 0.9076 0.8441 0.8410 0.8411 0.8436 0.8390 0.8388 16.0000 16.0000 15.0000 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 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 -0.1429 -0.1458 0.6902 -0.3347 -0.6116 0.0268 -0.0033 -0.0077 -0.0758 -0.0920 -0.1014 -0.0752 -0.2337 -0.2169 -0.1972 -0.1838 -0.2151 -0.0944 -0.0895 0.1094 0.1271 0.1700 0.1570 0.1397 0.1805 0.0842 0.0913 0.0924 0.1559 0.1590 0.1589 0.1564 0.1610 0.1612 2.2973 2.3076 5.4119 2.1019 2.0072 3.7388 3.7729 3.8356 3.8193 3.8758 3.9324 3.8151 3.9395 3.9925 3.9493 3.9403 3.9828 3.8520 3.8577 0.9959 1.0031 0.9750 0.9812 1.0030 0.9634 1.0060 1.0066 1.0040 0.9949 0.9915 0.9896 0.9943 0.9877 0.9872 2.2973 2.3076 5.4119 2.1019 2.0072 3.7388 3.7729 3.8356 3.8193 3.8758 3.9324 3.8151 3.9395 3.9925 3.9493 3.9403 3.9828 3.8520 3.8577 0.9959 1.0031 0.9750 0.9812 1.0030 0.9634 1.0060 1.0066 1.0040 0.9949 0.9915 0.9896 0.9943 0.9877 0.9872 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 1.1247 0.9115 1.1238 0.9360 1.1843 1.8696 0.8380 1.3361 1.3764 1.3561 1.3387 0.9659 0.9851 0.9799 1.4237 0.9603 1.4196 0.9719 1.4248 0.9883 1.4200 0.9641 0.9892 0.9845 0.9886 1.4108 0.9826 1.4036 0.9802 1.3981 0.9800 1.4116 0.9835 0.9755 0.9765 0 2 0 5 1 2 1 6 2 3 2 4 3 7 5 8 5 10 6 9 6 11 7 12 7 19 7 20 8 13 8 21 9 14 9 22 10 15 10 23 11 16 11 24 12 25 12 26 12 27 13 17 13 28 14 18 14 29 15 17 15 30 16 18 16 31 17 32 18 33 -0.017947367 -1830.925641176496 -2.70362 3.42496 0.72134 -7.59725 6.08318 -1.51408 -4.41915 3.73511 -0.68404 1.81126 4.60386