Orca 5.0.4 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 Cl P O O O O C C C C C C C C C H H H H H H H H H H H H 1 2 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 238.52066099999985 AuxInfo=1/0/N:14,15,13,12,9,8,7,11,10,1,6,4,5,3,2/E:(1,2)(12,13)/CRV:3.3,4.3,8.3,9.3,11.1,15.4/rA:27nClP4OOOO1CCCC3C3C3C3CCHHHHHHHHHHHH/rB:;s2;s2;s2;s2;;s7;s7;s3s7;s1s8s10;s8;s9s12;s4;s5;s7;s8;s9;s9;s12;s13;s14;s14;s14;s15;s15;s15;/rC:.5717,-.0562,2.512;-1.8264,.2556,-.7881;-.3392,.8828,-.7587;-1.5293,-1.2085,-1.3113;-2.2386,-.0071,.7216;-2.7228,1.1256,-1.5683;1.9537,-.2579,-1.0169;2.4876,-.6767,.398;2.9128,.8152,-1.5499;.7395,.2185,-.2788;1.1704,-.1577,.9201;3.6544,.2334,.6243;3.8597,1.0475,-.4069;-2.5703,-2.1907,-1.41;-2.7104,1.0663,1.5461;1.7734,-1.0819,-1.7082;2.6783,-1.7384,.5654;2.3944,1.7314,-1.8468;3.4457,.4672,-2.4385;4.2301,.2319,1.541;4.6221,1.8167,-.4387;-3.4322,-1.804,-1.9541;-2.8818,-2.5266,-.4212;-2.1546,-3.0323,-1.9577;-1.96,1.8508,1.646;-2.9117,.643,2.5263;-3.6295,1.4928,1.1452; 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 871 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 130 Dim 655 ENuc 1344.9218902124 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 1.841e-05 Time for diagonalization 0.151 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.071 sec Total time needed 0.224 sec 17 15 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 238.52066099999985 AuxInfo=1/0/N:14,15,13,12,9,8,7,11,10,1,6,4,5,3,2/E:(1,2)(12,13)/CRV:3.3,4.3,8.3,9.3,11.1,15.4/rA:27nClP4OOOO1CCCC3C3C3C3CCHHHHHHHHHHHH/rB:;s2;s2;s2;s2;;s7;s7;s3s7;s1s8s10;s8;s9s12;s4;s5;s7;s8;s9;s9;s12;s13;s14;s14;s14;s15;s15;s15;/rC:.5717,-.0562,2.512;-1.8264,.2556,-.7881;-.3392,.8828,-.7587;-1.5293,-1.2085,-1.3113;-2.2386,-.0071,.7216;-2.7228,1.1256,-1.5683;1.9537,-.2579,-1.0169;2.4876,-.6767,.398;2.9128,.8152,-1.5499;.7395,.2185,-.2788;1.1704,-.1577,.9201;3.6544,.2334,.6243;3.8597,1.0475,-.4069;-2.5703,-2.1907,-1.41;-2.7104,1.0663,1.5461;1.7734,-1.0819,-1.7082;2.6783,-1.7384,.5654;2.3944,1.7314,-1.8468;3.4457,.4672,-2.4385;4.2301,.2319,1.541;4.6221,1.8167,-.4387;-3.4322,-1.804,-1.9541;-2.8818,-2.5266,-.4212;-2.1546,-3.0323,-1.9577;-1.96,1.8508,1.646;-2.9117,.643,2.5263;-3.6295,1.4928,1.1452; 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" 238.52066099999985 AuxInfo=1/0/N:14,15,13,12,9,8,7,11,10,1,6,4,5,3,2/E:(1,2)(12,13)/CRV:3.3,4.3,8.3,9.3,11.1,15.4/rA:27nClP4OOOO1CCCC3C3C3C3CCHHHHHHHHHHHH/rB:;s2;s2;s2;s2;;s7;s7;s3s7;s1s8s10;s8;s9s12;s4;s5;s7;s8;s9;s9;s12;s13;s14;s14;s14;s15;s15;s15;/rC:.5717,-.0562,2.512;-1.8264,.2556,-.7881;-.3392,.8828,-.7587;-1.5293,-1.2085,-1.3113;-2.2386,-.0071,.7216;-2.7228,1.1256,-1.5683;1.9537,-.2579,-1.0169;2.4876,-.6767,.398;2.9128,.8152,-1.5499;.7395,.2185,-.2788;1.1704,-.1577,.9201;3.6544,.2334,.6243;3.8597,1.0475,-.4069;-2.5703,-2.1907,-1.41;-2.7104,1.0663,1.5461;1.7734,-1.0819,-1.7082;2.6783,-1.7384,.5654;2.3944,1.7314,-1.8468;3.4457,.4672,-2.4385;4.2301,.2319,1.541;4.6221,1.8167,-.4387;-3.4322,-1.804,-1.9541;-2.8818,-2.5266,-.4212;-2.1546,-3.0323,-1.9577;-1.96,1.8508,1.646;-2.9117,.643,2.5263;-3.6295,1.4928,1.1452; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl P O C H 2.3800 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 1615 GEPOL Volume 1620.9771 GEPOL Surface-area 923.9955 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -1452.78100836 1344.92189021 -2797.70289858 -4671.21526363 1873.51236505 -0.02287905 -2901.29802007 1448.51701170 2.00294370 64.999994377996 64.999994377996 129.999988755992 -99.083646847950 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.4667 -2103.3680 -525.0143 -524.6238 -524.5559 -522.7521 -281.6962 -281.2613 -281.1213 -281.0497 -280.1774 -280.0808 -279.5975 -279.5819 -279.5120 -260.7303 -199.5642 -199.3335 -199.3227 -184.5702 -134.3447 -134.3126 -134.2419 -33.7616 -32.2466 -31.7621 -29.9140 -28.1280 -26.5340 -24.6623 -23.1935 -22.6861 -22.2416 -21.2891 -20.1453 -19.0335 -18.1864 -17.3813 -17.2303 -16.8906 -16.5176 -16.2176 -15.9268 -15.7221 -15.3590 -14.9951 -14.5189 -14.4075 -13.9549 -13.7805 -13.3582 -12.7313 -12.7008 -12.4445 -12.4186 -12.1120 -12.0845 -11.8812 -11.6676 -11.4697 -11.3036 -11.1489 -10.8018 -9.2876 -8.8308 2.0813 2.6551 3.0535 3.5283 3.8170 4.0665 4.1067 4.4384 4.5653 4.7556 4.9657 5.0151 5.2181 5.3148 5.4017 5.5523 5.6309 5.7966 6.0145 6.2282 6.3926 6.6290 6.7958 6.8943 7.2191 7.3818 7.6665 7.7149 7.9791 8.2649 8.4312 8.5309 8.6124 8.7642 9.0778 9.1890 9.4985 9.6106 9.8704 10.1357 10.2434 10.2949 10.7054 11.0036 11.2148 11.3047 11.5623 11.7804 11.9512 11.9761 12.1991 12.3979 12.4768 12.5837 12.7676 12.8696 12.9383 13.2503 13.4777 13.5863 13.6311 13.8187 13.9167 14.1078 14.3312 14.4854 14.5360 14.6010 14.7223 14.7840 14.8725 15.0261 15.1094 15.2381 15.3526 15.6629 15.8170 16.1048 16.4950 16.5300 16.8699 16.8886 17.1855 17.5281 17.8740 18.0922 18.2134 18.4780 18.6687 18.9978 19.2967 19.7065 20.1002 20.4847 20.8821 21.0744 21.3617 21.5643 21.6531 21.8425 22.2267 22.3746 22.8428 23.1505 23.3270 23.6516 23.9505 24.1325 24.2681 24.6771 24.7703 25.0849 25.6625 25.7812 25.9745 26.0817 26.3472 26.5172 26.9045 27.2953 27.4481 27.5725 27.7229 27.8185 28.1340 28.4401 28.4900 28.7400 28.9266 29.2035 29.5270 29.6148 29.8338 29.8836 30.3146 30.6349 30.7973 30.9898 31.1511 31.4100 31.6654 31.8538 32.0111 32.2383 32.4307 32.8343 33.0876 33.2331 33.3341 33.4426 33.8533 33.9407 34.0667 34.5794 34.9300 34.9453 35.3400 35.5248 35.9537 36.0459 36.2915 36.5431 36.6996 36.8844 37.3581 37.8025 37.8772 38.2993 38.5009 38.8798 39.3097 39.3708 39.5082 39.7086 39.8906 40.1797 40.5971 40.8516 41.1426 41.2505 41.3725 41.5506 41.8622 42.0174 42.1571 42.2790 42.5548 42.8098 42.9698 43.3360 43.6759 43.9564 44.0802 44.3852 44.4961 44.7028 45.0230 45.1970 45.6108 46.1328 46.2237 46.6256 47.2409 47.6689 47.9961 48.4915 48.8896 48.9567 49.6492 49.9340 50.1080 50.4659 51.0537 51.3993 51.4302 51.6524 51.9836 52.5362 52.6336 53.0292 53.1855 53.5188 53.7387 53.9033 54.2356 54.4924 54.7091 55.3343 55.4799 55.8539 56.4511 56.8497 57.0663 57.4201 57.6713 58.3243 58.5271 59.0594 59.3838 59.5506 59.8267 60.1618 60.3455 60.7493 61.2275 61.5448 61.7220 61.9059 62.3367 63.0148 63.2141 63.5382 63.7494 64.0068 64.3716 64.6896 65.2386 65.4375 65.9208 66.2609 66.4451 66.5510 66.9863 67.2419 67.8882 68.5109 68.7839 69.2610 70.0192 70.3881 70.7395 71.1025 71.2967 71.5614 71.6893 72.0976 72.2901 72.6620 73.1051 73.4598 73.9780 74.1873 74.8194 75.0905 75.1884 75.5086 75.8424 76.0887 76.4532 76.8412 77.0525 77.0987 77.3281 78.1187 78.4960 78.6300 78.7758 78.9921 79.2353 79.4403 79.7484 80.4846 80.9331 81.1421 81.2881 81.4095 81.6984 82.1124 82.2967 82.3873 82.6710 82.9774 83.0719 83.3867 83.7376 83.8581 84.1746 84.5094 84.5883 84.8229 85.4028 85.5200 85.8531 86.0968 86.2641 87.0559 87.3564 87.4808 87.7113 87.7834 88.1701 88.2683 88.5919 88.7919 88.8500 89.2393 89.6423 89.7403 89.9840 90.4294 90.7853 91.1002 91.1588 91.7909 92.0619 92.4509 92.5547 92.7383 92.8711 93.1061 93.3690 93.6144 93.7921 94.0687 94.5576 94.7742 95.3738 95.7392 96.0566 96.5560 96.6279 96.9014 97.2063 97.5623 97.8901 98.1621 98.2086 98.7366 99.0118 99.4108 99.6741 100.0059 100.4211 100.6509 100.9394 101.0306 101.2477 101.3897 101.4563 101.8994 102.2088 102.5317 102.9345 103.2470 103.5502 104.0866 104.2003 104.8465 105.1415 105.5129 105.6944 106.1338 106.3216 106.4633 106.8456 106.8949 107.4986 107.5205 107.6153 108.0806 108.3068 108.6351 108.7902 109.5216 110.2685 110.6779 110.9307 111.3718 111.6382 112.0784 112.2758 112.5997 112.6316 112.8355 113.2073 113.3537 113.5125 113.9472 114.2805 114.5570 114.6642 115.4393 116.2973 116.6284 116.7253 117.0398 117.2531 117.4345 117.5599 117.6575 118.0366 118.4538 118.6881 118.7579 119.3469 120.0896 120.3684 121.5903 122.0574 122.2070 122.8651 123.0872 123.7910 124.1113 124.3543 124.5873 124.7652 124.9815 125.8666 126.0214 126.1743 126.4645 126.9094 127.2895 128.1148 128.9527 130.0771 130.7213 131.1459 131.4633 131.6259 132.4869 132.8656 133.3333 134.0963 134.7359 135.2822 135.8897 136.6625 136.7421 136.8714 137.2387 137.3953 137.9025 138.0196 138.6928 139.0184 139.0524 139.4919 139.9717 140.3792 140.8371 141.0313 141.4273 141.6183 141.7498 141.9225 142.4550 142.7924 143.0361 143.2903 143.5488 143.9368 144.2325 144.9098 145.0378 145.6997 145.9059 146.1442 146.3436 146.5956 146.9968 147.6095 147.8450 147.9518 148.3179 148.7756 149.1433 149.7996 149.9377 150.3197 150.5853 150.9144 151.8842 152.5473 152.7096 152.8749 153.0843 153.3840 153.6055 155.0150 155.2460 155.5845 155.8262 156.1810 156.2829 157.2971 158.4480 159.7222 160.7593 162.6424 163.1097 164.7220 166.2131 167.9126 168.1837 168.7972 169.4521 171.1300 171.9806 173.7776 175.6036 176.3060 177.7154 179.7993 181.0367 181.5723 181.8686 183.2037 185.6028 186.1942 186.3491 190.0009 190.7956 191.0158 191.3424 191.9431 192.9210 196.4280 197.0404 200.0863 200.5127 201.5829 204.2013 222.0770 223.3437 224.7904 226.9341 230.0528 230.7884 232.4218 238.8110 295.5395 297.9082 313.0694 468.9625 613.5812 620.4791 630.8413 633.7974 636.6013 641.0124 642.1115 642.5616 645.0473 715.9834 1193.5750 1200.4862 1201.5415 1206.8362 -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 Cl P O O O O C C C C C C C C C H H H H H H H H H H H H -0.071682 0.918552 -0.353403 -0.327658 -0.335227 -0.610435 0.082301 0.119019 -0.069557 0.058916 -0.108460 -0.224266 -0.220230 -0.112509 -0.129894 0.088530 0.087876 0.084867 0.086978 0.145993 0.137052 0.120341 0.123037 0.125735 0.122008 0.131965 0.130151 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 Cl P O O O O C C C C C C C C C H H H H H H H H H H H H 17.0717 14.0814 8.3534 8.3277 8.3352 8.6104 5.9177 5.8810 6.0696 5.9411 6.1085 6.2243 6.2202 6.1125 6.1299 0.9115 0.9121 0.9151 0.9130 0.8540 0.8629 0.8797 0.8770 0.8743 0.8780 0.8680 0.8698 17.0000 15.0000 8.0000 8.0000 8.0000 8.0000 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 -0.0717 0.9186 -0.3534 -0.3277 -0.3352 -0.6104 0.0823 0.1190 -0.0696 0.0589 -0.1085 -0.2243 -0.2202 -0.1125 -0.1299 0.0885 0.0879 0.0849 0.0870 0.1460 0.1371 0.1203 0.1230 0.1257 0.1220 0.1320 0.1302 1.2601 5.6154 2.1018 2.0977 2.0627 2.0190 3.9895 3.8950 3.8912 3.8776 3.9654 3.8414 3.9424 3.8372 3.8293 1.0144 1.0104 1.0090 1.0099 1.0004 1.0007 0.9916 0.9911 0.9892 0.9901 0.9872 1.0006 1.2601 5.6154 2.1018 2.0977 2.0627 2.0190 3.9895 3.8950 3.8912 3.8776 3.9654 3.8414 3.9424 3.8372 3.8293 1.0144 1.0104 1.0090 1.0099 1.0004 1.0007 0.9916 0.9911 0.9892 0.9901 0.9872 1.0006 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 1.1492 1.0973 1.2116 1.1779 1.9925 0.9458 0.8672 0.8548 0.9686 0.9312 1.0078 0.9768 0.9678 0.9327 0.9713 0.9775 0.9817 0.9888 1.7489 1.9114 0.9685 0.9753 0.9737 0.9800 0.9771 0.9748 0.9749 0.9798 0 10 1 2 1 3 1 4 1 5 2 9 3 13 4 14 6 7 6 8 6 9 6 15 7 10 7 11 7 16 8 12 8 17 8 18 9 10 11 12 11 19 12 20 13 21 13 22 13 23 14 24 14 25 14 26 -0.012345268 -1452.793353631614 2.99477 -2.43783 0.55694 -2.61596 1.29923 -1.31673 -5.86398 6.47105 0.60707 1.55322 3.94797