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:-1.1308,1.6604,1.4981;1.1219,-.6948,1.0845;-.8708,-.2363,.6653;-.8627,-.0884,-.922;-1.8747,-1.1786,1.2239;-.1044,2.6696,.4515;1.1208,-2.2902,.2915;-1.9877,-.5088,-1.7338;1.2258,2.891,.7889;1.4904,-2.402,-1.0441;-.6664,3.2891,-.6586;.7574,-3.4137,1.0254;-3.1668,.4238,-1.6246;2.0008,3.7256,-.0031;1.4922,-3.6516,-1.6461;.1145,4.1262,-1.4411;.7664,-4.6592,.4152;1.4467,4.3431,-1.1159;1.1298,-4.778,-.9192;-1.5956,-.5226,-2.7484;-2.2617,-1.53,-1.4679;1.6543,2.4225,1.6648;1.7768,-1.5245,-1.608;-1.7062,3.1261,-.9071;.4758,-3.3178,2.0654;-3.5964,.4313,-.6229;-2.9018,1.4434,-1.9015;-3.9425,.084,-2.3112;3.0369,3.8969,.2552;1.7775,-3.7439,-2.6853;-.3209,4.6112,-2.3042;.4852,-5.5359,.9831;2.0523,4.9976,-1.7283;1.1329,-5.7503,-1.3935; 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 1883.4350749187 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 7.780e-06 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 0.145 sec Total time needed 0.421 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:-1.1308,1.6604,1.4981;1.1219,-.6948,1.0845;-.8708,-.2363,.6653;-.8627,-.0884,-.922;-1.8747,-1.1786,1.2239;-.1044,2.6696,.4515;1.1208,-2.2902,.2915;-1.9877,-.5088,-1.7338;1.2258,2.891,.7889;1.4904,-2.402,-1.0441;-.6664,3.2891,-.6586;.7574,-3.4137,1.0254;-3.1668,.4238,-1.6246;2.0008,3.7256,-.0031;1.4921,-3.6516,-1.6461;.1145,4.1262,-1.4411;.7664,-4.6592,.4152;1.4467,4.3431,-1.1159;1.1298,-4.778,-.9192;-1.5956,-.5226,-2.7484;-2.2617,-1.53,-1.4678;1.6543,2.4225,1.6648;1.7768,-1.5245,-1.608;-1.7062,3.1261,-.9071;.4758,-3.3178,2.0654;-3.5964,.4313,-.6229;-2.9018,1.4434,-1.9015;-3.9425,.084,-2.3112;3.0369,3.8969,.2552;1.7775,-3.7439,-2.6853;-.3209,4.6112,-2.3042;.4852,-5.5359,.9831;2.0523,4.9976,-1.7283;1.1329,-5.7503,-1.3935; 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 "WATER" 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:-1.1308,1.6604,1.4981;1.1219,-.6948,1.0845;-.8708,-.2363,.6653;-.8627,-.0884,-.922;-1.8747,-1.1786,1.2239;-.1044,2.6696,.4515;1.1208,-2.2902,.2915;-1.9877,-.5088,-1.7338;1.2258,2.891,.7889;1.4904,-2.402,-1.0441;-.6664,3.2891,-.6586;.7574,-3.4137,1.0254;-3.1668,.4238,-1.6246;2.0008,3.7256,-.0031;1.4922,-3.6516,-1.6461;.1145,4.1262,-1.4411;.7664,-4.6592,.4152;1.4467,4.3431,-1.1159;1.1298,-4.778,-.9192;-1.5956,-.5226,-2.7484;-2.2617,-1.53,-1.4679;1.6543,2.4225,1.6648;1.7768,-1.5245,-1.608;-1.7062,3.1261,-.9071;.4758,-3.3178,2.0654;-3.5964,.4313,-.6229;-2.9018,1.4434,-1.9015;-3.9425,.084,-2.3112;3.0369,3.8969,.2552;1.7775,-3.7439,-2.6853;-.3209,4.6112,-2.3042;.4852,-5.5359,.9831;2.0523,4.9976,-1.7283;1.1329,-5.7503,-1.3935; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O C H 2.4900 2.1200 1.5200 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1994 GEPOL Volume 2174.5725 GEPOL Surface-area 1158.7094 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1830.89487384 1883.43507492 -3714.32994876 -6262.42584841 2548.09589966 -0.03199957 -3656.64358228 1825.74870844 2.00281866 81.000112084271 81.000112084271 162.000224168541 -123.396467939770 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 -2421.0171 -2420.9563 -2102.9102 -524.5209 -522.8809 -281.2325 -280.9553 -280.9143 -280.0681 -280.0416 -280.0338 -280.0275 -279.9293 -279.9107 -279.8945 -279.8894 -279.8773 -279.8721 -279.2623 -219.5630 -219.5017 -184.2204 -163.8716 -163.8093 -163.7831 -163.7274 -163.6505 -163.5844 -133.9548 -133.9469 -133.9035 -32.3619 -30.0529 -27.1387 -27.0952 -25.2244 -24.8020 -23.9970 -23.8053 -23.7818 -22.9214 -22.3588 -20.7071 -19.7588 -19.7257 -19.4036 -19.1330 -18.0779 -17.1395 -17.0616 -16.2627 -16.0852 -15.5152 -15.4161 -15.3073 -15.1266 -15.0925 -14.4990 -14.3823 -14.3318 -14.3079 -13.7305 -13.6232 -13.4146 -13.0259 -12.9892 -12.7575 -12.1983 -12.1354 -12.1109 -11.8602 -11.8147 -11.5483 -11.3716 -10.9517 -10.0178 -9.7905 -9.5686 -9.5529 -9.5249 -9.2003 0.6715 1.1254 1.4040 1.4839 2.1187 2.2294 3.1349 3.3524 3.5546 3.9177 4.1346 4.2953 4.3178 4.4763 4.6891 4.8418 5.0144 5.1502 5.3600 5.4287 5.5818 5.6056 5.7482 5.8064 5.8803 6.0742 6.1188 6.3227 6.3926 6.6284 6.8454 6.9914 7.3565 7.5476 7.6320 7.7289 7.8635 7.9080 8.0554 8.2722 8.3770 8.4866 8.5216 8.6186 8.7227 8.8543 8.9231 9.0114 9.0979 9.2449 9.2804 9.4676 9.5629 9.8426 9.9037 10.1702 10.3556 10.6265 10.7026 10.8803 11.0406 11.1441 11.2447 11.3694 11.5265 11.6293 11.7879 11.8237 11.9482 12.0738 12.2618 12.5439 12.5628 12.6594 12.7923 12.9050 12.9345 13.3174 13.5047 13.6660 13.8163 13.8326 13.9583 14.0131 14.0569 14.2053 14.2784 14.3609 14.5406 14.6960 14.7992 14.8530 15.0205 15.0914 15.1882 15.3083 15.4968 15.6719 15.7532 15.8662 15.9343 16.0288 16.1130 16.1907 16.3315 16.5843 16.6946 16.9917 17.1797 17.2289 17.5994 17.7362 17.9290 18.2090 18.3460 18.4452 18.5464 18.8266 18.9971 19.1925 19.5226 19.6920 19.7611 19.8864 20.2227 20.3585 20.4990 20.7416 20.9698 21.1187 21.4437 21.6764 21.6863 21.8156 21.9504 22.0238 22.0624 22.1669 22.4658 22.5007 22.6420 22.7526 23.0594 23.3563 23.4704 23.5825 23.8379 24.1934 24.3806 24.4072 24.6321 24.9211 25.1697 25.3715 25.5165 25.6884 25.7646 25.9174 26.2201 26.2663 26.8244 26.9621 27.1033 27.2749 27.5453 27.8730 28.0893 28.3350 28.5408 28.6223 28.8460 28.9833 29.0472 29.1823 29.2992 29.5112 29.6100 29.6614 29.8027 30.1782 30.2679 30.3682 30.7923 30.9371 31.0738 31.3746 31.4143 31.7281 31.9427 32.1085 32.2374 32.6858 32.8216 33.0339 33.1153 33.3092 33.3829 33.5272 33.9315 34.1491 34.3276 34.5727 34.7298 34.8969 34.9878 35.1392 35.1888 35.5602 35.6623 35.8592 36.1015 36.2948 36.4441 36.5716 36.8938 37.0418 37.1259 37.4004 37.5344 37.7089 38.0181 38.0488 38.2848 38.3570 38.3828 38.5109 38.6655 38.7709 39.0145 39.0362 39.1383 39.2972 39.4868 39.6293 39.7986 40.1075 40.1805 40.2949 40.6000 40.8555 41.1520 41.2451 41.5452 41.7773 41.9106 41.9995 42.1899 42.3423 42.6043 42.7162 43.0842 43.2194 43.3155 43.5175 43.5985 43.6226 43.7270 43.9329 44.2521 44.4064 44.5277 44.5881 45.1147 45.1700 45.4327 45.4521 45.6816 45.7915 45.9515 46.1360 46.1695 46.3104 46.4991 46.6850 46.8003 47.0035 47.2402 47.4588 47.5150 48.0086 48.0210 48.1254 48.3711 48.4530 48.6205 48.7819 49.1370 49.5506 49.9842 50.2352 50.2504 50.6701 50.9659 51.0851 51.3140 51.5512 51.8312 52.0358 52.2885 52.7412 53.0158 53.2333 53.4522 53.5437 53.8945 54.0428 54.1781 54.2952 54.6605 54.9548 55.3278 55.3973 55.7156 55.8686 56.0511 56.3768 56.8211 57.1479 57.3068 57.3516 57.4135 57.6194 57.6227 57.7284 58.1880 58.2812 58.7245 59.1953 59.4866 59.8341 59.9622 60.5904 61.2960 61.6689 62.1060 62.3156 62.9476 63.0382 63.5537 63.5978 63.7732 63.8476 63.9528 64.4169 64.7810 65.0617 65.1846 65.2549 65.3902 65.4754 66.0166 66.5337 66.8753 67.0024 67.2548 67.3442 67.5583 67.6976 68.0763 68.6806 68.8671 69.2171 69.7418 69.9580 71.2566 71.5668 71.6607 71.8691 72.0736 72.2467 73.2595 74.1274 74.2636 74.6619 74.7130 74.8520 74.9462 75.6739 75.8572 76.2075 76.4028 76.5537 76.8287 76.8713 77.2853 77.5021 77.5291 77.5561 77.8785 78.1023 78.2925 78.5002 78.7281 78.7397 78.7919 79.1943 79.4528 79.4930 79.7307 80.0615 80.2573 80.5021 80.8032 80.8759 81.1464 81.5321 81.6368 81.7742 82.0010 82.1054 82.4570 82.6899 82.7761 83.0319 83.5342 83.6862 83.8681 84.0820 84.3649 84.6129 84.6840 85.1288 85.1791 85.2300 85.3669 85.3962 85.5992 85.7730 85.9456 85.9920 86.0940 86.2791 86.4560 86.5417 86.6878 87.0438 87.4377 87.5562 87.5717 87.8244 87.9598 88.1904 88.5347 88.6823 88.8809 89.0335 89.1791 89.2052 89.2808 89.4478 89.6126 89.8186 90.0851 90.1663 90.2578 90.4028 90.4455 90.8865 91.0865 91.1257 91.1994 91.4756 91.9542 92.1576 92.9033 93.0264 93.0752 93.1378 93.3744 93.4689 93.5498 93.6216 93.6715 93.8371 94.1102 94.7162 94.8058 94.9762 95.0571 95.3303 95.9104 95.9496 96.1954 96.2192 96.9292 96.9595 97.2156 97.2729 97.4455 97.6374 97.6603 98.0454 98.5650 98.6730 99.0022 99.1647 99.2697 99.6125 99.6313 100.6181 100.7454 100.8553 100.9148 101.4308 101.8021 101.9850 102.1723 102.3869 102.5454 102.5830 102.6979 103.0362 103.6604 103.7338 105.3816 105.4628 105.5051 105.5172 105.5839 105.6484 105.7834 105.8380 105.9491 106.3010 106.4160 106.6903 106.7196 107.1710 107.2475 107.3702 107.4836 107.5104 107.5562 107.6824 107.7033 108.1201 108.5747 108.5920 108.8756 109.1328 109.3518 109.4093 109.6238 109.6502 109.9510 110.3124 111.1915 111.5690 112.0829 112.1197 112.2026 113.0204 113.1713 113.4616 113.6539 114.1558 114.4409 114.7753 114.8558 115.0931 115.1199 115.3033 115.7523 116.0850 116.3369 116.4352 117.0964 117.1922 117.2400 117.2493 117.6039 117.7168 118.0019 118.4796 118.4957 118.6412 118.6896 119.1028 119.2283 119.3413 119.4994 119.5688 120.0640 120.3343 120.3537 120.5330 120.7982 121.1854 121.3003 121.6417 121.7265 121.8291 122.0206 122.1075 123.0359 123.1321 125.2522 125.2879 126.4274 126.5313 126.8816 127.1905 128.4788 128.5655 128.7109 128.7433 128.8347 129.2506 129.2725 129.6532 129.8538 129.9219 130.0940 130.3329 131.3084 131.3779 131.8670 131.9803 132.5440 132.6433 133.0301 133.0498 133.5382 133.8452 133.9342 134.1254 134.4314 134.9928 135.2797 135.4263 136.8685 137.7926 137.8209 138.0294 138.0780 138.4424 138.5333 138.5960 141.3512 141.4237 141.8749 142.5038 142.9010 143.0936 143.3158 143.5559 143.8561 143.9477 144.0958 144.2546 144.5778 144.8500 145.6781 146.3431 146.3732 146.4093 147.4044 148.2133 148.2560 148.3057 148.4277 148.5007 148.7258 148.8910 149.0890 149.2304 150.2607 150.3833 150.5226 150.8127 150.9107 151.0147 151.9024 152.7361 153.9026 154.2740 154.4380 155.0157 155.9137 156.5511 156.6938 157.0766 157.3057 157.3977 158.5392 159.0170 159.1234 162.4793 162.5875 164.0961 164.7244 164.8167 166.0361 167.3811 167.4044 169.1614 170.4023 170.9268 170.9291 175.1461 175.7233 176.3931 177.1518 181.7677 181.9878 183.3214 185.5387 185.8200 187.2914 187.9015 188.1587 188.3178 188.9080 189.6330 190.3377 191.0670 191.6110 192.1781 192.5655 196.6082 196.9539 198.1367 200.1055 212.6834 217.5180 235.4667 248.0746 248.5688 255.6408 257.4131 261.2723 262.6852 446.2092 541.4919 542.0786 613.5569 614.8452 628.9721 629.2713 633.6558 633.7870 634.4938 634.5425 635.8501 636.2316 637.0507 646.8070 656.3777 656.4031 1196.1694 1203.7041 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 -0.137462 -0.153629 0.702611 -0.346505 -0.644754 0.037978 0.136432 0.052285 -0.102767 -0.168071 -0.122349 -0.159599 -0.265275 -0.181702 -0.149682 -0.186143 -0.157387 -0.112335 -0.133329 0.111963 0.103587 0.149458 0.145916 0.167385 0.146726 0.086688 0.094218 0.107018 0.162845 0.163142 0.161865 0.163592 0.163686 0.163592 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 16.1375 16.1536 14.2974 8.3465 8.6448 5.9620 5.8636 5.9477 6.1028 6.1681 6.1223 6.1596 6.2653 6.1817 6.1497 6.1861 6.1574 6.1123 6.1333 0.8880 0.8964 0.8505 0.8541 0.8326 0.8533 0.9133 0.9058 0.8930 0.8372 0.8369 0.8381 0.8364 0.8363 0.8364 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 -0.1375 -0.1536 0.7026 -0.3465 -0.6448 0.0380 0.1364 0.0523 -0.1028 -0.1681 -0.1223 -0.1596 -0.2653 -0.1817 -0.1497 -0.1861 -0.1574 -0.1123 -0.1333 0.1120 0.1036 0.1495 0.1459 0.1674 0.1467 0.0867 0.0942 0.1070 0.1628 0.1631 0.1619 0.1636 0.1637 0.1636 2.3149 2.2970 5.3859 2.0694 1.9516 3.7312 3.6556 3.8055 3.8902 3.9389 3.8969 3.9643 3.9412 3.9473 3.9031 3.9463 3.9116 3.8698 3.8861 0.9913 1.0053 0.9983 1.0065 0.9800 1.0052 1.0140 0.9998 1.0114 0.9890 0.9880 0.9902 0.9881 0.9866 0.9877 2.3149 2.2970 5.3859 2.0694 1.9516 3.7312 3.6556 3.8055 3.8902 3.9389 3.8969 3.9643 3.9412 3.9473 3.9031 3.9463 3.9116 3.8698 3.8861 0.9913 1.0053 0.9983 1.0065 0.9800 1.0052 1.0140 0.9998 1.0114 0.9890 0.9880 0.9902 0.9881 0.9866 0.9877 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.1368 0.9382 1.1322 0.9152 1.1693 1.8127 0.8265 1.3483 1.3537 1.3456 1.3578 0.9633 0.9718 0.9935 1.4354 0.9747 1.4267 0.9869 1.4294 0.9715 1.4290 0.9810 0.9837 0.9899 0.9850 1.4052 0.9794 1.4027 0.9797 1.4033 0.9821 1.4031 0.9789 0.9774 0.9773 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 -0.017599509 -1830.912473347929 -2.63340 3.57762 0.94423 -0.67514 1.23674 0.56160 -14.75154 12.35976 -2.39178 2.63203 6.69008