Orca 4.2.1 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 S O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 1 2 3 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 5 194.18879999999996 AuxInfo=1/0/N:11,10,8,6,4,5,7,13,9,14,12,3,2,1/CRV:8.3,10.3,11.3,13.1/rA:33nSO1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3s7;s8;s10;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;/rC:-2.2197,.1958,1.0771;-.9375,.5819,-2.4438;-1.7943,-.2727,-.495;1.1319,-1.1769,.3883;.5271,-2.4619,-.1671;2.6556,-1.1943,.3917;-.9856,-2.603,-.0204;3.2805,.0786,.9566;-1.8441,-1.6768,-.8719;2.9925,1.3352,.1421;3.701,2.5641,.6911;-1.3101,.7392,-1.2826;-1.3212,1.9743,-.5162;-1.7742,1.8122,.7371;.7724,-1.0119,1.4098;.7913,-.323,-.1972;.9856,-3.3118,.348;.799,-2.5684,-1.2223;3.0207,-1.356,-.6285;3.0022,-2.052,.9767;-1.2673,-2.5158,1.0339;-1.2692,-3.6166,-.3136;4.3649,-.0566,1.0218;2.9322,.2266,1.9848;-2.8833,-2.0093,-.8368;-1.5336,-1.724,-1.9151;3.2969,1.17,-.8963;1.9164,1.5285,.1153;3.3924,2.7729,1.7172;4.7843,2.4303,.6951;3.4816,3.4515,.0961;-.988,2.9135,-.93;-1.8833,2.565,1.5036; 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 Number of auxiliary basis functions 897 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 116 Dim 711 ENuc 1055.3513009029 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 LIBINT 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 4.777e-05 Time for diagonalization 0.166 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.110 sec Total time needed 0.278 sec 16 8 7 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 1 194.18879999999996 AuxInfo=1/0/N:11,10,8,6,4,5,7,13,9,14,12,3,2,1/CRV:8.3,10.3,11.3,13.1/rA:33nSO1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3s7;s8;s10;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;/rC:-2.2197,.1958,1.0771;-.9376,.5819,-2.4438;-1.7943,-.2727,-.495;1.1319,-1.1769,.3883;.5271,-2.4619,-.1671;2.6556,-1.1943,.3917;-.9856,-2.603,-.0204;3.2805,.0786,.9566;-1.8441,-1.6768,-.8719;2.9925,1.3352,.1421;3.701,2.5641,.6911;-1.3101,.7392,-1.2826;-1.3212,1.9743,-.5162;-1.7742,1.8122,.7371;.7724,-1.0119,1.4098;.7913,-.323,-.1972;.9856,-3.3118,.348;.799,-2.5684,-1.2223;3.0207,-1.356,-.6285;3.0022,-2.052,.9767;-1.2673,-2.5158,1.0339;-1.2692,-3.6166,-.3136;4.3649,-.0566,1.0218;2.9322,.2266,1.9848;-2.8833,-2.0093,-.8368;-1.5336,-1.724,-1.9151;3.2969,1.17,-.8963;1.9164,1.5285,.1153;3.3924,2.7729,1.7172;4.7843,2.4303,.6951;3.4816,3.4515,.0961;-.988,2.9135,-.93;-1.8833,2.565,1.5036; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 cpcm smd true smdsolvent "WATER" 194.18879999999996 AuxInfo=1/0/N:11,10,8,6,4,5,7,13,9,14,12,3,2,1/CRV:8.3,10.3,11.3,13.1/rA:33nSO1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3s7;s8;s10;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;/rC:-2.2197,.1958,1.0771;-.9375,.5819,-2.4438;-1.7943,-.2727,-.495;1.1319,-1.1769,.3883;.5271,-2.4619,-.1671;2.6556,-1.1943,.3917;-.9856,-2.603,-.0204;3.2805,.0786,.9566;-1.8441,-1.6768,-.8719;2.9925,1.3352,.1421;3.701,2.5641,.6911;-1.3101,.7392,-1.2826;-1.3212,1.9743,-.5162;-1.7742,1.8122,.7371;.7724,-1.0119,1.4098;.7913,-.323,-.1972;.9856,-3.3118,.348;.799,-2.5684,-1.2223;3.0207,-1.356,-.6285;3.0022,-2.052,.9767;-1.2673,-2.5158,1.0339;-1.2692,-3.6166,-.3136;4.3649,-.0566,1.0218;2.9322,.2266,1.9848;-2.8833,-2.0093,-.8368;-1.5336,-1.724,-1.9151;3.2969,1.17,-.8963;1.9164,1.5285,.1153;3.3924,2.7729,1.7172;4.7843,2.4303,.6951;3.4816,3.4515,.0961;-.988,2.9135,-.93;-1.8833,2.565,1.5036; Epsilon 78.3550 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM S O N C H 2.4900 1.5200 1.8900 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! ( 0.4s) GEPOL surface points 1333 GEPOL Volume 1739.4767 GEPOL Surface-area 902.5386 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.6s -958.85381167 1055.35130090 -2014.20511257 -3405.34649645 1391.14138388 -0.02585876 -1914.37751442 955.52370276 2.00348511 58.000034824705 58.000034824705 116.000069649411 -75.350434965263 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2422.0986 -522.5639 -394.1605 -282.6646 -281.1118 -280.6249 -279.9537 -279.4641 -279.2348 -279.1464 -279.1087 -279.1025 -279.0959 -278.9559 -220.5169 -164.8929 -164.7184 -164.6073 -31.7758 -29.6428 -26.0675 -25.1302 -24.3978 -23.4654 -23.3515 -22.2052 -20.9045 -19.7058 -19.3696 -18.7656 -18.1215 -17.9393 -16.5531 -16.1386 -15.4190 -15.2990 -15.1646 -14.6806 -14.5087 -14.3029 -14.2174 -13.8801 -13.4843 -13.2318 -12.7946 -12.6467 -12.5518 -12.3212 -11.9073 -11.6724 -11.5756 -11.1908 -10.9830 -10.7675 -10.7254 -10.1505 -9.9712 -8.5358 0.9565 1.7022 3.2932 3.4960 3.8096 3.8721 3.9541 4.0418 4.3545 4.4406 4.7392 4.8795 5.1765 5.3075 5.4054 5.5629 5.7867 5.8434 5.9329 6.1780 6.3039 6.3307 6.3856 6.6915 6.8712 7.1641 7.2865 7.3145 7.5927 7.7139 7.8347 8.0118 8.3044 8.4302 8.4555 8.8455 9.0199 9.1600 9.2181 9.5749 9.6331 9.8915 10.0839 10.2786 10.3588 10.5752 10.7045 10.9552 11.0153 11.2583 11.4912 11.5135 11.7053 11.9943 12.0697 12.2980 12.5737 12.7405 12.9113 13.0195 13.2976 13.3851 13.6061 13.7423 13.8563 14.0923 14.1172 14.3406 14.3910 14.5036 14.5696 14.7210 14.7901 14.9288 15.0287 15.1767 15.2969 15.3931 15.5298 15.5835 15.6804 15.7961 16.0235 16.0908 16.1885 16.3816 16.5808 16.6953 17.0139 17.2346 17.5025 17.6328 17.7056 17.8625 18.1047 18.5350 18.7877 19.0948 19.1845 19.5456 20.0625 20.1032 20.2790 20.5008 20.6298 20.9675 21.2434 21.6897 21.8888 22.0125 22.4515 22.5135 22.7659 23.1479 23.2215 23.5890 23.6618 23.8162 24.1174 24.2617 24.4253 24.7713 24.8949 25.2845 25.7054 25.8173 25.9280 26.1231 26.5527 26.6828 26.7711 27.1868 27.3667 27.7319 27.8791 28.1939 28.4336 28.7193 28.9592 29.3584 29.7677 29.9819 30.0733 30.4726 30.5173 30.8779 31.0471 31.1923 31.3944 31.4966 31.7596 32.0464 32.1563 32.4230 32.4982 32.7558 32.9009 33.0356 33.2817 33.3780 33.6451 33.7621 33.9895 34.0961 34.2298 34.4483 34.7198 34.8270 34.9974 35.1245 35.4541 35.6406 35.9982 36.0272 36.1106 36.4636 36.9278 37.0502 37.3642 37.5233 37.9798 38.0329 38.0577 38.5143 38.6642 38.7638 38.9471 39.0781 39.4327 39.7502 40.0754 40.3148 40.4294 40.8110 41.0448 41.2451 41.4060 41.5589 41.6765 41.9665 42.0436 42.2753 42.3713 42.6577 42.6862 42.8293 43.1260 43.2810 43.4588 43.5798 43.7463 43.9737 44.1581 44.2148 44.4758 44.7807 44.9625 45.0812 45.2561 45.4704 45.6791 45.7513 46.1539 46.4566 46.5106 46.7152 47.0194 47.2202 47.4633 47.7661 47.9803 48.2633 48.4740 48.6236 48.7909 49.4124 49.5485 49.6694 49.9436 50.2475 50.4559 50.7663 51.0752 51.4515 51.9684 52.3381 52.4615 52.6061 53.0453 53.4821 53.9361 54.7491 55.0890 55.5710 56.3159 56.3538 56.8803 57.0391 57.3005 58.3853 58.6205 59.0399 59.7714 59.9538 60.5244 60.7301 60.8026 60.9419 61.1438 61.3660 61.8646 61.9587 62.3500 62.7654 63.0640 63.3932 63.5195 63.9484 65.1263 65.6100 65.9465 66.4586 66.8830 67.6138 68.1952 68.8376 69.1618 69.3786 70.1333 70.2421 70.2775 70.8036 71.0711 71.5314 71.8638 72.1537 72.3226 72.4409 72.7636 72.8237 73.0258 73.2279 73.9303 74.0662 74.3533 74.4854 74.8341 75.2563 75.5167 76.0551 76.1346 76.2970 76.8890 77.0999 77.3885 77.4735 78.1010 78.5476 79.1389 79.1690 79.3552 79.7371 79.9634 80.0356 80.1678 80.9478 81.0108 81.4336 81.5564 81.7181 81.8142 82.0755 82.2884 82.4327 82.7329 83.2649 83.4798 83.5812 83.9702 84.1068 84.4558 84.8419 85.1494 85.3540 85.4441 85.5643 85.8145 86.2030 86.4403 86.6548 86.8660 87.0150 87.1697 87.3460 87.4431 87.6407 87.7642 87.9036 88.1357 88.2211 88.4063 88.9156 89.0512 89.3090 89.5629 89.6841 89.7629 89.7987 89.9585 90.0691 90.2074 90.2592 90.5486 90.6169 90.7018 90.9268 91.1172 91.2116 91.6674 91.7808 91.8775 92.2998 92.5208 92.6609 92.8073 92.9998 93.0870 93.3555 93.6356 94.0323 94.3119 94.3982 94.7408 94.9735 95.1698 95.5673 95.8000 96.1145 96.2465 96.8456 97.2002 97.6468 97.6861 97.8017 98.3447 98.6141 98.9984 99.2304 99.4729 99.8538 100.3308 100.4505 100.5823 100.9699 101.2717 101.4215 101.8259 101.9658 102.1585 102.3795 102.5455 102.9102 103.1743 103.3604 103.5086 103.6278 104.0786 104.4417 104.6458 104.7173 104.9113 105.4123 105.4850 105.7709 106.2282 106.4787 107.0039 107.3494 107.5695 107.7975 107.9890 108.1525 108.7335 108.8184 108.9671 109.1450 109.4803 109.5036 109.6463 109.7768 110.0037 110.2870 110.4100 110.6521 110.7640 111.3212 111.4296 111.5037 111.7808 112.2686 112.4346 112.7066 112.7845 113.0475 113.1527 113.3169 113.4969 113.8636 114.3336 114.4861 114.6131 114.7342 114.9624 115.2024 115.4000 115.5877 115.7256 116.0198 116.2438 116.3804 116.6287 116.7853 116.8978 117.1166 117.6362 117.8293 118.0215 118.3482 118.3985 118.8609 118.9676 119.3233 119.3873 119.9031 120.1817 120.3150 120.5314 120.9978 121.3484 121.4632 121.6245 121.9920 122.2478 122.3774 122.4572 122.8150 123.1786 123.4246 123.5088 123.7981 124.2247 124.3085 124.7756 125.2878 125.6214 125.9866 126.4124 126.7146 127.1404 127.3574 128.1439 128.4164 129.0948 129.3475 129.5181 129.9046 130.2741 130.4286 130.6942 130.9237 131.0227 131.3424 131.8972 132.4500 132.6284 132.9859 133.4432 133.8897 134.1108 134.5235 134.9822 135.2583 135.5546 136.0990 136.4890 136.5473 136.6266 136.8509 137.2569 137.6630 138.1050 138.3510 138.6187 138.7124 139.3559 139.7167 139.7455 140.2880 140.5291 141.2043 141.6895 141.7277 141.9223 142.2578 142.4193 143.1234 143.3578 143.7855 144.1651 144.7468 145.2803 145.6812 145.9814 146.5083 146.7390 146.8246 147.2721 147.9341 148.4114 148.9664 149.0485 149.4737 149.9517 150.2150 150.6617 151.0457 151.4656 152.0436 152.3405 152.5295 153.2414 153.3946 153.5246 153.7609 153.8650 154.1983 154.3780 154.4944 154.7685 155.0134 155.6389 156.0246 156.2823 156.5273 156.8150 157.1826 157.3366 157.5496 158.1027 158.5337 158.7739 158.8444 159.2148 159.9573 160.0195 160.4464 160.6316 160.9527 161.5568 162.9060 163.1273 166.1025 167.8502 170.7983 176.9402 177.0267 182.4474 187.1383 187.4555 188.9483 189.0169 190.8343 193.6837 195.5696 197.8652 207.3092 245.3433 260.4719 260.8917 553.8542 619.8251 637.1907 638.0753 639.0133 639.7518 640.7492 641.8649 642.3582 643.7027 643.8562 646.2921 896.4320 1200.7912 -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 S O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.119099 -0.582440 -0.061719 -0.072365 -0.107763 -0.144862 -0.142797 -0.126168 -0.094503 -0.064464 -0.288825 0.322282 -0.287470 -0.045631 0.060643 0.013914 0.073117 0.067170 0.064452 0.071641 0.075114 0.092677 0.071484 0.059257 0.137114 0.100003 0.059897 0.039667 0.078718 0.081611 0.090607 0.162951 0.177585 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 S O N 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 15.8809 8.5824 7.0617 6.0724 6.1078 6.1449 6.1428 6.1262 6.0945 6.0645 6.2888 5.6777 6.2875 6.0456 0.9394 0.9861 0.9269 0.9328 0.9355 0.9284 0.9249 0.9073 0.9285 0.9407 0.8629 0.9000 0.9401 0.9603 0.9213 0.9184 0.9094 0.8370 0.8224 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 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 0.1191 -0.5824 -0.0617 -0.0724 -0.1078 -0.1449 -0.1428 -0.1262 -0.0945 -0.0645 -0.2888 0.3223 -0.2875 -0.0456 0.0606 0.0139 0.0731 0.0672 0.0645 0.0716 0.0751 0.0927 0.0715 0.0593 0.1371 0.1000 0.0599 0.0397 0.0787 0.0816 0.0906 0.1630 0.1776 2.5631 1.9215 3.0835 3.8548 3.8673 3.9496 3.8924 3.8916 3.8335 3.8536 3.9511 4.1726 3.9013 3.9726 1.0169 1.0278 1.0085 1.0098 1.0079 1.0119 1.0084 1.0148 1.0099 1.0082 0.9991 1.0298 1.0071 1.0054 1.0001 1.0013 1.0032 0.9987 0.9834 2.5631 1.9215 3.0835 3.8548 3.8673 3.9496 3.8924 3.8916 3.8335 3.8536 3.9511 4.1726 3.9013 3.9726 1.0169 1.0278 1.0085 1.0098 1.0079 1.0119 1.0084 1.0148 1.0099 1.0082 0.9991 1.0298 1.0071 1.0054 1.0001 1.0013 1.0032 0.9987 0.9834 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 1.0037 1.2542 1.7903 0.8714 1.1770 0.9394 0.9461 0.9965 0.9790 0.9127 1.0072 1.0050 0.9440 1.0162 1.0115 0.9317 1.0195 1.0024 0.9353 1.0048 1.0048 0.9956 0.9887 0.9392 0.9995 0.9992 0.9943 0.9994 1.0004 1.1117 1.7168 0.9727 0.9358 0 2 0 13 1 11 2 8 2 11 3 4 3 5 3 14 3 15 4 6 4 16 4 17 5 7 5 18 5 19 6 8 6 20 6 21 7 9 7 22 7 23 8 24 8 25 9 10 9 26 9 27 10 28 10 29 10 30 11 12 12 13 12 31 13 32 -0.014958664 -958.868770329210 22.51281 -23.14822 -0.63541 -3.34812 3.04118 -0.30694 3.82457 -1.63367 2.19090 2.30174 5.85057