Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 O O N 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 H H H 1 1 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 168.10849999999994 AuxInfo=1/0/N:13,8,9,11,5,7,6,10,12,4,3,2,1/E:(2,3)/CRV:9.3,12.1/rA:33nOO1NNCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s3;s1;s10;s1s2s4;s11;s5;s5;s6;s6;s7;s7;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:-2.2019,.9999,-.6507;-1.131,1.354,1.3045;2.526,-1.4878,-.1246;-.1769,1.8818,-.6948;2.1175,.9514,-.4814;1.7156,-.3311,.23;1.1682,2.1128,-.2088;3.8873,-1.3462,.3546;1.9346,-2.6789,.452;-3.2919,.3504,.0148;-2.9705,-1.0668,.4526;-1.158,1.3967,.0859;-2.398,-1.9417,-.6527;3.1145,1.2731,-.1714;2.1658,.7763,-1.5598;.6853,-.5785,-.0365;1.7215,-.1586,1.3201;1.1221,2.332,.8567;1.5552,3.0103,-.6912;-.2785,1.7571,-1.6916;3.9479,-1.1923,1.4431;4.391,-.5094,-.1281;4.4594,-2.2434,.1166;.9175,-2.8149,.0807;1.8866,-2.6535,1.551;2.5093,-3.5613,.1681;-4.0855,.3373,-.7322;-3.6409,.9534,.8554;-2.2953,-1.0608,1.3098;-3.9102,-1.4947,.8114;-2.2709,-2.9667,-.3036;-3.0554,-1.9699,-1.5237;-1.4192,-1.5924,-.9851; 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 857 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 104 Dim 683 ENuc 880.9018137691 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 9.575e-05 Time for diagonalization 0.168 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.087 sec Total time needed 0.257 sec 8 8 7 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 1 1 1 168.10849999999994 AuxInfo=1/0/N:13,8,9,11,5,7,6,10,12,4,3,2,1/E:(2,3)/CRV:9.3,12.1/rA:33nOO1NNCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s3;s1;s10;s1s2s4;s11;s5;s5;s6;s6;s7;s7;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:-2.2019,.9999,-.6507;-1.131,1.354,1.3045;2.526,-1.4878,-.1246;-.1769,1.8818,-.6948;2.1175,.9514,-.4814;1.7156,-.3311,.23;1.1682,2.1128,-.2088;3.8873,-1.3462,.3546;1.9346,-2.6789,.452;-3.2919,.3504,.0148;-2.9705,-1.0668,.4526;-1.158,1.3967,.0859;-2.398,-1.9417,-.6527;3.1145,1.2731,-.1714;2.1658,.7763,-1.5598;.6853,-.5785,-.0365;1.7215,-.1586,1.3201;1.1221,2.332,.8567;1.5552,3.0103,-.6912;-.2785,1.7571,-1.6916;3.9479,-1.1923,1.4431;4.391,-.5094,-.1281;4.4594,-2.2434,.1166;.9175,-2.8149,.0807;1.8866,-2.6535,1.551;2.5093,-3.5613,.1681;-4.0855,.3373,-.7322;-3.6409,.9534,.8554;-2.2953,-1.0608,1.3098;-3.9102,-1.4947,.8114;-2.2709,-2.9667,-.3036;-3.0554,-1.9699,-1.5237;-1.4192,-1.5924,-.9851; 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" 168.10849999999994 AuxInfo=1/0/N:13,8,9,11,5,7,6,10,12,4,3,2,1/E:(2,3)/CRV:9.3,12.1/rA:33nOO1NNCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s3;s1;s10;s1s2s4;s11;s5;s5;s6;s6;s7;s7;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:-2.2019,.9999,-.6507;-1.131,1.354,1.3045;2.526,-1.4878,-.1246;-.1769,1.8818,-.6948;2.1175,.9514,-.4814;1.7156,-.3311,.23;1.1682,2.1128,-.2088;3.8873,-1.3462,.3546;1.9346,-2.6789,.452;-3.2919,.3504,.0148;-2.9705,-1.0668,.4526;-1.158,1.3967,.0859;-2.398,-1.9417,-.6527;3.1145,1.2731,-.1714;2.1658,.7763,-1.5598;.6853,-.5785,-.0365;1.7215,-.1586,1.3201;1.1221,2.332,.8567;1.5552,3.0103,-.6912;-.2785,1.7571,-1.6916;3.9479,-1.1923,1.4431;4.391,-.5094,-.1281;4.4594,-2.2434,.1166;.9175,-2.8149,.0807;1.8866,-2.6535,1.551;2.5093,-3.5613,.1681;-4.0855,.3373,-.7322;-3.6409,.9534,.8554;-2.2953,-1.0608,1.3098;-3.9102,-1.4947,.8114;-2.2709,-2.9667,-.3036;-3.0554,-1.9699,-1.5237;-1.4192,-1.5924,-.9851; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O N C H 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 1997 GEPOL Volume 1427.1230 GEPOL Surface-area 900.9767 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -615.05972277 880.90181377 -1495.96153654 -2583.67290034 1087.71136380 -0.02670855 -1227.26480853 612.20508576 2.00466288 51.999944896670 51.999944896670 103.999889793340 -59.910596565931 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -524.4521 -522.7029 -392.9938 -392.1447 -283.7624 -280.9190 -280.3650 -279.8953 -279.6843 -279.6726 -279.3643 -279.3046 -279.0616 -33.5549 -30.9043 -28.5679 -28.2428 -24.7004 -24.0888 -22.4594 -22.0580 -21.5508 -20.1022 -19.3867 -18.7417 -18.4298 -17.3247 -16.5662 -16.1049 -15.7188 -15.6040 -15.2937 -15.1058 -14.7892 -14.3856 -14.0187 -13.6101 -13.4248 -13.1688 -12.9537 -12.8907 -12.3773 -12.1758 -12.0177 -11.7507 -11.6211 -11.4971 -11.3556 -10.8317 -10.5512 -9.5705 -8.4655 3.0760 3.4317 3.7091 3.7810 4.1411 4.3937 4.6043 4.6277 4.8166 4.9692 5.1484 5.2383 5.4149 5.6452 5.7215 5.7786 6.0004 6.2143 6.2907 6.3009 6.6060 6.8379 6.8657 7.0072 7.2348 7.4161 7.6545 7.7832 7.8854 8.2582 8.3476 8.5475 8.7160 8.7891 9.0265 9.4544 9.6434 9.8288 10.0079 10.3521 10.5959 10.9833 11.0485 11.3544 11.5415 11.7038 11.8319 11.9761 12.0986 12.3427 12.5396 12.6030 12.8904 13.1050 13.1637 13.2288 13.4570 13.6269 13.7795 13.8749 13.9099 14.1617 14.3325 14.4205 14.5406 14.6252 14.6673 14.8508 14.9305 15.0307 15.1358 15.2204 15.3800 15.5370 15.6395 16.0174 16.0518 16.1729 16.2406 16.4957 16.7960 16.9891 17.1738 17.4795 17.9166 18.0704 18.3221 18.4475 18.6350 18.8603 19.1233 19.4818 19.8409 19.9122 20.1282 20.4477 20.7246 21.0349 21.2400 21.4826 21.8668 22.0770 22.3925 22.7378 22.9487 23.1783 23.4706 23.5959 24.0474 24.4013 24.6969 24.8200 25.1856 25.3891 25.6070 25.9204 26.2504 26.5472 26.6196 26.8581 27.2819 27.5737 27.9350 28.3396 28.5569 28.6565 28.8769 29.0370 29.2249 29.2760 29.5337 29.6445 29.9186 29.9717 30.0266 30.2811 30.4607 30.6409 30.9704 31.1224 31.2760 31.5146 31.7848 31.9175 32.0988 32.6135 32.7217 32.7584 32.8975 33.3774 33.4400 34.0365 34.1778 34.3703 34.6906 34.8457 35.0249 35.3146 35.3748 35.5889 35.7345 35.8849 36.0197 36.4871 36.6003 36.9002 37.1092 37.3933 37.4636 37.5146 38.1152 38.3178 39.0064 39.2438 39.4780 39.6517 39.7343 39.9203 40.4227 40.5368 41.0106 41.2703 41.3311 41.4013 41.6607 41.7388 42.0682 42.2405 42.3484 42.5732 42.6177 42.8185 42.9456 43.0503 43.1492 43.4260 43.8064 43.9602 44.2200 44.4737 44.6358 44.7803 45.0987 45.2615 45.4275 45.8918 46.0478 46.2650 46.5899 46.9473 47.1813 47.6125 47.6677 47.7964 48.0854 48.3532 48.5017 48.7280 48.9300 49.7585 50.1148 50.4025 51.2449 51.4017 51.8147 52.0912 52.3888 53.1123 53.1693 53.4035 53.7220 54.2450 54.9788 55.9013 56.6245 56.8946 57.2343 57.7949 58.3164 58.9518 59.1473 59.2394 59.6119 60.0864 60.2799 60.7477 61.3498 61.4245 61.6853 61.7654 62.5670 63.5281 63.6081 64.0622 64.5976 64.7385 65.1558 65.6103 66.4671 67.3105 67.5542 67.7780 68.5507 69.8068 70.3544 70.5748 70.6123 70.9587 71.1664 71.7128 72.0705 72.3384 72.5052 72.7008 73.1246 73.4265 73.6982 74.0006 74.1232 74.6384 74.9847 75.1648 75.5727 75.8113 76.1173 76.5148 76.9481 77.4267 77.6653 77.9144 78.4971 78.6569 79.0519 79.3447 79.4884 79.8717 79.9547 80.1279 80.4932 80.5916 80.7843 81.0266 81.2052 81.3641 81.5442 81.7576 81.8955 82.3437 82.4082 82.5175 82.8337 82.9647 83.3883 83.8612 84.1906 84.3229 84.4142 84.7463 84.9521 85.2845 85.5359 85.5992 85.8853 86.2848 86.3725 86.4925 86.6359 86.7890 87.0285 87.2650 87.5018 87.5855 87.6167 87.9790 88.3665 88.6573 88.7553 88.9847 89.1535 89.4230 89.6749 89.8034 89.9855 90.0678 90.3861 90.5904 90.8138 90.9424 91.2485 91.3320 91.6005 91.8336 92.0646 92.1794 92.4741 93.0181 93.1249 93.2230 93.5366 94.1436 94.3761 94.7727 94.9272 95.0188 95.3185 95.4621 95.7743 96.1792 96.6687 96.8351 96.9509 97.2522 97.7952 97.8085 97.9805 98.5121 98.7348 99.0137 99.1294 99.2502 99.4021 99.6735 99.8769 100.3745 100.5874 100.8218 101.1153 101.6013 101.8587 102.0322 102.0520 102.3497 102.5236 102.6054 102.8011 102.9831 103.4065 103.6034 103.9812 104.1709 104.4402 104.7592 105.1050 105.4415 105.6387 105.8662 105.8876 106.3458 106.7246 107.0197 107.1394 107.5525 107.6894 108.0835 108.1777 108.2972 108.6779 108.8082 109.3153 109.3835 109.4647 109.7013 110.2158 110.3943 110.7520 110.8549 111.1202 111.4901 111.9588 112.3700 112.5210 112.5981 113.0018 113.1673 113.2756 113.3904 113.8889 114.0821 114.1781 114.3265 114.5595 114.7594 115.0544 115.1848 115.3515 115.4187 115.5714 116.0108 116.0801 116.3048 116.5858 116.8130 117.0062 117.2003 117.4030 117.7217 118.0027 118.1404 118.6586 119.0040 119.0232 119.3006 119.3825 119.6322 119.8474 120.3144 120.3505 120.6832 121.0280 121.2319 121.4221 121.6743 121.9868 122.1130 122.1822 122.8364 123.0311 123.3081 123.7302 124.7317 124.9643 125.7066 125.7642 125.9502 126.1826 126.6904 127.0284 127.3500 128.1218 128.6003 128.8775 128.9094 129.4444 129.7889 130.2269 130.3454 130.9162 131.4023 131.5142 131.8783 132.0643 132.6709 133.2615 133.8389 134.0305 134.1741 134.7977 135.0979 135.3391 135.5292 135.6122 136.0420 136.4295 136.6336 136.7855 137.3015 137.4596 137.8810 138.0552 138.8281 139.3210 139.6371 139.8185 140.1983 140.7693 140.8812 141.4733 141.5892 141.9309 142.0339 142.4086 142.7420 143.2899 143.8504 144.1825 144.4375 144.6949 145.1747 145.5738 145.7971 145.9106 146.3825 146.7928 147.0107 147.0483 147.7307 148.1211 148.4772 148.5856 148.8487 149.0708 149.4036 149.6814 149.7137 150.0630 150.1462 150.6259 151.0285 151.2529 151.5717 152.1153 152.1926 152.3188 152.7560 153.0851 153.3690 153.5896 153.7463 154.0932 154.3724 154.5751 155.0650 155.3955 155.7113 155.9638 156.1222 156.2778 156.8385 157.1324 157.3186 157.4883 158.0198 158.2393 158.3880 158.6414 158.9858 159.2486 159.5138 159.9382 160.4178 161.0452 161.4502 161.8526 162.7311 163.0438 164.6690 166.2624 166.5830 167.2580 168.7289 169.9019 171.3382 172.9601 174.4315 177.6136 178.2953 179.2171 181.1246 182.1044 186.4345 186.8111 188.8316 193.0918 193.8510 195.7511 199.4197 206.3025 206.9687 637.7762 639.6010 640.4095 640.8582 643.1906 646.1682 646.6356 646.9688 648.0960 896.1619 900.8821 1198.8330 1209.4216 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 O O N 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 H H H -0.337447 -0.561385 -0.226837 -0.226661 -0.069648 -0.096633 -0.053099 -0.201719 -0.189928 0.015332 -0.110370 0.498506 -0.282282 0.072490 0.064197 0.060567 0.071865 0.097933 0.106368 0.172906 0.078369 0.100975 0.100479 0.094524 0.078624 0.101628 0.112018 0.107848 0.070282 0.081351 0.096528 0.093467 0.079751 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 O O N 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 H H H 8.3374 8.5614 7.2268 7.2267 6.0696 6.0966 6.0531 6.2017 6.1899 5.9847 6.1104 5.5015 6.2823 0.9275 0.9358 0.9394 0.9281 0.9021 0.8936 0.8271 0.9216 0.8990 0.8995 0.9055 0.9214 0.8984 0.8880 0.8922 0.9297 0.9186 0.9035 0.9065 0.9202 8.0000 8.0000 7.0000 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 1.0000 1.0000 1.0000 -0.3374 -0.5614 -0.2268 -0.2267 -0.0696 -0.0966 -0.0531 -0.2017 -0.1899 0.0153 -0.1104 0.4985 -0.2823 0.0725 0.0642 0.0606 0.0719 0.0979 0.1064 0.1729 0.0784 0.1010 0.1005 0.0945 0.0786 0.1016 0.1120 0.1078 0.0703 0.0814 0.0965 0.0935 0.0798 2.0532 1.9317 2.9122 3.1835 3.7945 3.9700 3.9096 3.9358 3.9312 3.8531 3.8361 4.3360 3.9328 1.0212 1.0272 0.9919 1.0134 1.0200 1.0032 1.0150 1.0038 0.9949 0.9952 0.9951 1.0032 0.9957 0.9973 1.0121 1.0228 1.0136 1.0029 1.0026 0.9979 2.0532 1.9317 2.9122 3.1835 3.7945 3.9700 3.9096 3.9358 3.9312 3.8531 3.8361 4.3360 3.9328 1.0212 1.0272 0.9919 1.0134 1.0200 1.0032 1.0150 1.0038 0.9949 0.9952 0.9951 1.0032 0.9957 0.9973 1.0121 1.0228 1.0136 1.0029 1.0026 0.9979 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.8666 1.1693 1.7822 1.0230 0.9555 0.9652 0.8845 1.3047 0.9618 0.9124 0.9442 1.0016 1.0009 0.9821 1.0107 1.0078 0.9958 0.9805 0.9914 0.9888 0.9898 0.9826 0.9886 0.9525 0.9809 1.0078 0.9303 1.0031 0.9938 0.9948 0.9927 0.9909 0 9 0 11 1 11 2 5 2 7 2 8 3 6 3 11 3 19 4 5 4 6 4 13 4 14 5 15 5 16 6 17 6 18 7 20 7 21 7 22 8 23 8 24 8 25 9 10 9 26 9 27 10 12 10 28 10 29 12 30 12 31 12 32 -0.013598819 -615.073321586794 7.09576 -6.83702 0.25874 -11.56131 11.31197 -0.24934 0.38793 -1.40335 -1.01542 1.07712 2.73783