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 S O N 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 1 2 3 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 5 170.1674 AuxInfo=1/0/N:12,11,4,5,6,7,8,9,10,3,2,1/E:(3,4)(5,6)(7,8)/CRV:9.3,11.1/rA:29nSO1NCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s6;s3s7;s1s2s3;s1;s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;/rC:1.7005,-.7614,-.6075;1.0014,1.6914,.0656;-.6309,.4513,-.9043;-1.9977,-1.0662,1.1413;-3.004,.0655,.9158;-1.5038,-1.7784,-.1164;-2.3577,1.4166,.619;-1.1485,-.8559,-1.2844;-1.6293,1.5001,-.7124;.6092,.6427,-.4236;3.2288,-.108,.1171;3.256,-.1568,1.631;-1.1431,-.6701,1.6995;-2.4436,-1.8227,1.7909;-3.7064,-.2025,.1191;-3.6077,.1796,1.819;-2.274,-2.4646,-.4769;-.6464,-2.3991,.1498;-1.6664,1.665,1.4296;-3.1232,2.1972,.6176;-.4534,-1.3513,-1.9655;-2.0393,-.6595,-1.8795;-2.3434,1.4081,-1.5323;-1.1556,2.4737,-.8243;4.0118,-.7426,-.3001;3.4006,.8972,-.2639;3.1371,-1.1766,1.9955;4.2145,.2177,1.9936;2.4712,.4556,2.0718; 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 777 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 621 ENuc 882.8389496477 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 5.610e-05 Time for diagonalization 0.132 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.067 sec Total time needed 0.201 sec 16 8 7 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 1 170.1674 AuxInfo=1/0/N:12,11,4,5,6,7,8,9,10,3,2,1/E:(3,4)(5,6)(7,8)/CRV:9.3,11.1/rA:29nSO1NCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s6;s3s7;s1s2s3;s1;s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;/rC:1.7005,-.7614,-.6075;1.0014,1.6914,.0656;-.6309,.4513,-.9043;-1.9977,-1.0662,1.1413;-3.004,.0655,.9158;-1.5038,-1.7784,-.1164;-2.3577,1.4166,.619;-1.1485,-.8559,-1.2844;-1.6293,1.5001,-.7124;.6092,.6427,-.4236;3.2288,-.108,.1171;3.256,-.1568,1.631;-1.1431,-.6701,1.6995;-2.4436,-1.8227,1.7909;-3.7064,-.2025,.1191;-3.6077,.1796,1.819;-2.274,-2.4646,-.4769;-.6464,-2.3991,.1498;-1.6664,1.665,1.4296;-3.1232,2.1972,.6176;-.4534,-1.3513,-1.9655;-2.0393,-.6595,-1.8795;-2.3434,1.4081,-1.5323;-1.1556,2.4737,-.8243;4.0118,-.7426,-.3001;3.4006,.8972,-.2639;3.1371,-1.1766,1.9955;4.2145,.2177,1.9936;2.4712,.4556,2.0718; 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" 170.1674 AuxInfo=1/0/N:12,11,4,5,6,7,8,9,10,3,2,1/E:(3,4)(5,6)(7,8)/CRV:9.3,11.1/rA:29nSO1NCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s6;s3s7;s1s2s3;s1;s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;/rC:1.7005,-.7614,-.6075;1.0014,1.6914,.0656;-.6309,.4513,-.9043;-1.9977,-1.0662,1.1413;-3.004,.0655,.9158;-1.5038,-1.7784,-.1164;-2.3577,1.4166,.619;-1.1485,-.8559,-1.2844;-1.6293,1.5001,-.7124;.6092,.6427,-.4236;3.2288,-.108,.1171;3.256,-.1568,1.631;-1.1431,-.6701,1.6995;-2.4436,-1.8227,1.7909;-3.7064,-.2025,.1191;-3.6077,.1796,1.819;-2.274,-2.4646,-.4769;-.6464,-2.3991,.1498;-1.6664,1.665,1.4296;-3.1232,2.1972,.6176;-.4534,-1.3513,-1.9655;-2.0393,-.6595,-1.8795;-2.3434,1.4081,-1.5323;-1.1556,2.4737,-.8243;4.0118,-.7426,-.3001;3.4006,.8972,-.2639;3.1371,-1.1766,1.9955;4.2145,.2177,1.9936;2.4712,.4556,2.0718; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW 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! ( 0.0s) GEPOL surface points 1649 GEPOL Volume 1423.6949 GEPOL Surface-area 800.9611 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -881.46098986 882.83894965 -1764.29993951 -2958.72106581 1194.42112630 -0.01939091 -1759.95886425 878.49787439 2.00337293 51.000093408187 51.000093408187 102.000186816375 -67.426969787739 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2420.5179 -522.7353 -393.3243 -283.1069 -280.3733 -280.3179 -280.2635 -279.2709 -279.2672 -279.2161 -279.2113 -279.2107 -219.0581 -163.3756 -163.2652 -163.1535 -31.9327 -28.9963 -25.1964 -24.8722 -24.2547 -22.9159 -21.9879 -21.1346 -20.1715 -19.2214 -18.1409 -17.1055 -16.3943 -16.0583 -15.5731 -15.2714 -15.0346 -14.5693 -14.2286 -14.0150 -13.8103 -13.6716 -13.1007 -12.8793 -12.7346 -12.1958 -11.9522 -11.7312 -11.3846 -11.2599 -11.0128 -10.8398 -9.8378 -9.5350 -8.8761 2.4594 2.8623 3.3438 3.8292 3.9931 4.0974 4.2539 4.6071 4.7113 4.8452 5.0389 5.1657 5.2509 5.4098 5.6788 5.7590 5.7790 5.8783 6.1939 6.4724 6.6121 7.0961 7.2457 7.3758 7.6602 7.8047 8.0967 8.3143 8.4227 8.6153 8.7354 8.8345 8.9197 9.0772 9.2088 9.4023 9.7893 10.1239 10.1964 10.5524 10.6029 10.6942 11.2778 11.7473 11.8829 12.0820 12.1901 12.4744 12.5751 12.9058 13.2374 13.3709 13.4948 13.6146 13.7853 13.8551 13.8782 14.0275 14.1358 14.2236 14.3002 14.4310 14.4596 14.6556 14.8261 14.9909 15.0662 15.1395 15.3517 15.4210 15.5804 15.6238 15.9061 16.1329 16.2550 16.5156 16.6983 16.9498 17.2640 17.4189 17.7687 18.1609 18.3169 18.5134 18.9050 19.1786 19.6513 19.7798 19.9356 20.1852 20.4660 21.2767 21.4847 21.8379 21.9153 22.3785 22.8039 22.9556 23.1829 23.7663 24.0204 24.2056 24.3989 24.6927 24.9661 25.3215 25.5801 26.1121 26.4672 26.5917 26.7016 27.1641 27.2481 27.4005 27.5396 27.6980 28.2478 28.4337 28.5662 28.8619 29.1213 29.2239 29.8079 30.0620 30.2292 30.4280 30.6009 30.7650 31.1854 31.3402 31.7359 31.9737 32.1237 32.1965 32.2770 32.4358 32.7100 32.9044 32.9618 33.0769 33.3471 33.4961 33.8032 34.2870 34.5927 34.7131 34.9600 35.2085 35.5224 35.7759 35.8631 36.2768 36.5573 36.7620 37.0177 37.1027 37.5749 38.1503 38.7428 38.8504 39.1089 39.8476 39.9374 40.1009 40.2555 40.5650 40.7722 41.2037 41.3927 41.4478 41.7316 41.8864 42.1299 42.3255 42.5458 42.6221 42.8094 43.0868 43.3028 43.3762 43.4574 43.7686 44.0419 44.2609 44.3959 44.4413 44.7548 44.9589 45.1579 45.4367 45.5918 45.9895 46.2651 46.5711 46.6830 46.8374 46.9598 47.2356 47.5860 47.8170 48.2764 48.6815 48.9197 49.1613 49.4863 50.0336 50.1552 50.5677 50.8329 51.2654 51.6834 51.9464 52.3663 52.7899 53.0692 53.4869 53.6931 54.2319 54.6615 54.9286 55.3977 55.8263 56.3946 57.2137 58.0977 58.5853 59.0456 59.3825 59.5113 60.2611 60.7657 60.9087 61.1338 61.5952 62.0300 62.1147 62.4307 63.0102 63.4126 64.3509 64.8097 65.4917 65.8099 66.4970 67.1838 67.9459 67.9875 68.6654 69.3568 69.9511 70.1332 70.5968 70.7471 71.2694 71.5843 71.8539 72.1211 72.2202 72.4458 73.2510 73.3450 73.7099 73.8445 74.1050 74.3561 74.6522 75.0475 75.2191 75.4560 76.0720 76.4115 76.7732 77.0531 77.5190 77.7396 78.7513 79.1204 79.5114 79.5369 79.7582 80.1564 80.4336 80.8688 81.0708 81.3383 81.6848 81.8917 82.1222 82.2095 82.6737 83.1698 83.4196 83.6662 83.8758 84.2031 84.8262 84.9882 85.1666 85.5442 85.7034 85.7581 86.1310 86.3909 86.7121 87.0214 87.2084 87.4208 87.6320 87.8562 88.0150 88.1305 88.4459 88.6514 88.8370 89.1202 89.2286 89.3568 89.6358 89.7354 90.2122 90.3381 90.4215 90.6720 90.8884 91.1557 91.2569 91.5941 91.6488 92.2885 92.5374 92.5789 92.8775 92.9551 93.3704 93.9035 94.2339 94.7693 94.9402 95.1853 95.6641 96.0627 96.6986 97.0134 97.1059 97.3026 97.7123 97.8703 98.1063 98.5138 98.6549 99.0068 99.1900 99.4413 99.6640 100.2410 100.3282 100.9289 101.1050 101.4209 101.6203 101.9050 102.0608 102.1174 102.4295 102.5941 102.6886 102.9467 103.1591 103.6495 104.0407 104.2850 104.3848 104.6718 105.0943 105.3000 105.5020 105.8700 106.0810 106.5264 106.7524 107.0813 107.2683 107.5159 107.7506 108.2327 108.4852 108.7129 109.1180 109.2617 109.3445 109.9410 110.1981 110.3306 110.4815 110.9021 111.2574 111.4970 111.7652 111.9616 112.0590 112.3988 112.7600 113.0200 113.6080 113.7494 113.8560 114.1684 114.4294 114.7154 114.9707 115.0967 115.1293 115.6672 115.8886 116.1666 116.3099 116.6010 117.0158 117.0910 117.4434 117.5669 118.0299 118.3910 118.7663 118.8912 119.5215 119.7335 119.7589 120.1947 120.2433 120.6944 121.0820 121.1722 121.6029 121.8916 122.0839 122.3768 122.5574 122.7817 123.1772 123.4938 123.8063 124.3044 124.4212 124.9576 125.4562 125.8730 126.5537 127.0907 127.1703 127.4550 128.0616 128.1319 128.4247 129.2368 129.6361 129.8094 129.8536 130.1008 131.3860 131.6867 131.8833 132.5893 133.6149 133.6780 134.3965 134.7125 134.7617 134.9446 135.2751 135.7218 135.9293 136.3375 136.4240 136.6644 137.4306 137.7290 137.7430 138.1066 138.7131 139.1298 139.8291 140.2464 140.9502 141.5936 142.1134 142.5601 142.9836 143.5032 143.9682 144.3259 144.3785 144.5819 145.1092 145.6864 146.0051 146.3401 146.9783 147.4055 147.9199 148.0150 148.1630 148.5696 149.2703 150.0469 150.2594 150.4766 150.6950 150.9032 151.6114 151.7949 152.1085 152.4281 152.5588 152.6076 152.8949 153.0122 153.8669 153.9445 154.3208 154.6472 155.0695 155.4319 155.8683 156.5995 156.9347 157.0233 157.0453 157.2798 157.5943 158.2038 158.5159 158.8263 159.3028 159.7396 160.6065 161.5056 161.8985 162.8011 164.6050 166.6421 169.4464 170.8302 176.3781 177.4145 180.1224 182.9649 187.6503 188.8869 189.9047 190.3949 192.5164 194.7486 197.6573 200.9677 247.4327 258.2676 263.1795 543.9035 633.6248 636.5638 638.7491 639.9913 641.0317 642.0047 642.6035 644.2153 646.1551 902.7805 1198.6208 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 S O N 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 -0.117272 -0.551205 -0.106457 -0.136015 -0.124997 -0.176563 -0.119540 -0.085914 -0.087110 0.310913 -0.068312 -0.263576 0.066884 0.086713 0.070259 0.083481 0.083557 0.086540 0.069981 0.078149 0.111094 0.113098 0.105502 0.095623 0.113703 0.093749 0.085460 0.096224 0.086029 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 S O N 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 16.1173 8.5512 7.1065 6.1360 6.1250 6.1766 6.1195 6.0859 6.0871 5.6891 6.0683 6.2636 0.9331 0.9133 0.9297 0.9165 0.9164 0.9135 0.9300 0.9219 0.8889 0.8869 0.8945 0.9044 0.8863 0.9063 0.9145 0.9038 0.9140 16.0000 8.0000 7.0000 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 -0.1173 -0.5512 -0.1065 -0.1360 -0.1250 -0.1766 -0.1195 -0.0859 -0.0871 0.3109 -0.0683 -0.2636 0.0669 0.0867 0.0703 0.0835 0.0836 0.0865 0.0700 0.0781 0.1111 0.1131 0.1055 0.0956 0.1137 0.0937 0.0855 0.0962 0.0860 2.3523 1.9393 3.1540 3.8879 3.8455 3.8591 3.8672 3.8342 3.9020 4.2790 3.8866 3.9315 1.0128 1.0061 1.0106 1.0041 1.0151 1.0144 1.0178 1.0163 1.0061 0.9982 1.0003 1.0225 1.0067 1.0297 1.0061 1.0041 1.0138 2.3523 1.9393 3.1540 3.8879 3.8455 3.8591 3.8672 3.8342 3.9020 4.2790 3.8866 3.9315 1.0128 1.0061 1.0106 1.0041 1.0151 1.0144 1.0178 1.0163 1.0061 0.9982 1.0003 1.0225 1.0067 1.0297 1.0061 1.0041 1.0138 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 1.1763 0.9811 1.7310 0.9020 0.8723 1.3256 0.9226 0.9203 1.0088 1.0067 0.9163 1.0049 1.0057 0.9034 1.0029 1.0125 0.9403 1.0097 1.0092 0.9882 0.9972 0.9996 0.9991 0.9415 0.9766 0.9900 0.9897 0.9846 0.9907 0 9 0 10 1 9 2 7 2 8 2 9 3 4 3 5 3 12 3 13 4 6 4 14 4 15 5 7 5 16 5 17 6 8 6 18 6 19 7 20 7 21 8 22 8 23 10 11 10 24 10 25 11 26 11 27 11 28 -0.012555437 -881.473545296772 -6.92091 5.90281 -1.01810 -2.06649 1.01815 -1.04834 6.22335 -6.51628 -0.29293 1.49042 3.78834