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:-1.9518,.2549,1.1659;-1.4787,1.9063,-.3064;2.7541,-1.0617,.1221;.1283,.9813,1.005;1.6047,.8638,-1.0038;1.7989,-.6412,-.8905;1.2559,1.563,.3045;2.7804,-2.5081,.1963;4.0831,-.5583,-.1576;-3.3385,.2194,.8063;-3.6412,-.9213,-.1438;-1.127,1.103,.5408;-2.9991,-.8025,-1.5181;2.4947,1.3451,-1.4168;.8111,1.0343,-1.7354;2.0795,-1.0252,-1.8866;.8358,-1.104,-.6555;2.1024,1.536,.9881;1.0551,2.6175,.1151;.3209,.1905,1.6002;3.1078,-2.9866,-.7394;1.787,-2.892,.4329;3.4564,-2.8342,.988;4.1099,.5307,-.1239;4.4678,-.8722,-1.1405;4.7816,-.9179,.599;-3.6552,1.1754,.3881;-3.8746,.0752,1.7444;-3.3538,-1.8671,.3228;-4.7285,-.9542,-.25;-1.91,-.8543,-1.472;-3.3284,-1.6184,-2.1619;-3.2716,.1328,-2.0087; 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 877.7332573592 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 7.928e-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 0.085 sec Total time needed 0.256 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:-1.9518,.2549,1.1659;-1.4787,1.9063,-.3064;2.7541,-1.0617,.1221;.1283,.9813,1.005;1.6047,.8638,-1.0038;1.7989,-.6412,-.8905;1.2559,1.563,.3045;2.7804,-2.5081,.1963;4.0831,-.5583,-.1576;-3.3385,.2194,.8063;-3.6412,-.9213,-.1438;-1.127,1.103,.5408;-2.9991,-.8025,-1.5181;2.4946,1.3451,-1.4168;.8111,1.0343,-1.7354;2.0795,-1.0252,-1.8866;.8358,-1.104,-.6555;2.1024,1.536,.9881;1.0551,2.6175,.1151;.3209,.1905,1.6002;3.1078,-2.9866,-.7394;1.787,-2.892,.4329;3.4564,-2.8342,.988;4.1099,.5307,-.1239;4.4678,-.8722,-1.1405;4.7816,-.9179,.599;-3.6552,1.1754,.3881;-3.8746,.0752,1.7444;-3.3538,-1.8671,.3228;-4.7285,-.9542,-.25;-1.91,-.8543,-1.472;-3.3284,-1.6184,-2.1619;-3.2716,.1328,-2.0087; 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:-1.9518,.2549,1.1659;-1.4787,1.9063,-.3064;2.7541,-1.0617,.1221;.1283,.9813,1.005;1.6047,.8638,-1.0038;1.7989,-.6412,-.8905;1.2559,1.563,.3045;2.7804,-2.5081,.1963;4.0831,-.5583,-.1576;-3.3385,.2194,.8063;-3.6412,-.9213,-.1438;-1.127,1.103,.5408;-2.9991,-.8025,-1.5181;2.4947,1.3451,-1.4168;.8111,1.0343,-1.7354;2.0795,-1.0252,-1.8866;.8358,-1.104,-.6555;2.1024,1.536,.9881;1.0551,2.6175,.1151;.3209,.1905,1.6002;3.1078,-2.9866,-.7394;1.787,-2.892,.4329;3.4564,-2.8342,.988;4.1099,.5307,-.1239;4.4678,-.8722,-1.1405;4.7816,-.9179,.599;-3.6552,1.1754,.3881;-3.8746,.0752,1.7444;-3.3538,-1.8671,.3228;-4.7285,-.9542,-.25;-1.91,-.8543,-1.472;-3.3284,-1.6184,-2.1619;-3.2716,.1328,-2.0087; 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 2016 GEPOL Volume 1418.3089 GEPOL Surface-area 889.3762 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -615.05809949 877.73325736 -1492.79135685 -2577.33408754 1084.54273068 -0.02407080 -1227.26142151 612.20332201 2.00466312 52.000035226180 52.000035226180 104.000070452360 -59.910985667750 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 -524.4490 -522.6958 -392.9483 -392.1344 -283.7447 -280.8909 -280.2982 -279.8939 -279.6973 -279.6819 -279.3833 -279.2712 -279.0585 -33.5211 -30.9123 -28.5581 -28.2129 -24.6925 -24.0411 -22.4751 -22.0793 -21.5543 -20.1991 -19.3227 -18.6253 -18.0759 -17.8629 -16.5249 -15.9210 -15.8073 -15.6671 -15.0770 -14.9626 -14.8566 -14.3628 -14.0586 -13.8235 -13.5673 -12.9690 -12.8002 -12.5151 -12.4908 -12.2490 -12.2277 -11.8912 -11.5030 -11.4290 -11.3670 -10.7207 -10.6154 -9.5961 -8.4086 3.0305 3.4154 3.6791 3.9083 4.0756 4.2143 4.6599 4.7674 4.9399 5.0503 5.0676 5.1736 5.3770 5.5259 5.7151 5.7948 6.0564 6.0936 6.3240 6.3929 6.6196 6.6932 6.9266 7.0202 7.3079 7.4523 7.6947 7.9467 8.0547 8.1576 8.4207 8.4285 8.5087 8.9383 9.0579 9.0872 9.3693 9.6308 10.0506 10.2751 10.4241 10.6489 10.8085 11.0511 11.2451 11.4524 11.7210 11.8091 12.1028 12.4857 12.5360 12.6999 12.7691 12.8069 13.1728 13.3723 13.5416 13.6566 13.7586 13.8426 13.9820 14.0875 14.3000 14.4060 14.5057 14.6484 14.7507 14.7798 14.8362 14.9886 15.1014 15.1290 15.3657 15.4052 15.5770 15.8003 15.9846 16.0738 16.4476 16.6048 16.6640 16.9293 17.2434 17.4008 17.7142 17.9742 18.1392 18.2575 18.3610 18.8377 19.2285 19.3639 19.6537 19.9508 20.3063 20.4510 20.5949 21.2177 21.2733 21.6693 21.8911 22.3935 22.4583 22.6301 22.8440 23.2680 23.6388 24.0040 24.2571 24.3297 24.5497 24.8851 25.2323 25.2837 25.5721 25.9164 26.0618 26.4963 26.8885 27.0174 27.3734 27.6508 27.7251 27.8444 28.0777 28.3299 28.6334 28.7472 29.0801 29.1393 29.3530 29.6731 29.7510 30.0757 30.2757 30.3501 30.5392 30.9527 31.0459 31.1327 31.2853 31.4313 31.6959 31.9551 32.3434 32.6076 32.6968 32.9640 33.2453 33.4185 33.5126 33.6744 33.8703 34.2744 34.5649 34.7950 34.9171 34.9710 35.3858 35.4944 35.7038 36.1925 36.2100 36.3416 36.4619 36.6399 37.2569 37.6114 37.7671 37.9422 38.1905 38.5643 38.6955 38.7850 38.9943 39.7991 40.0221 40.2420 40.5751 40.7664 40.8586 40.8830 41.1401 41.2723 41.6874 41.8166 42.0733 42.3613 42.4550 42.6744 42.6963 42.8486 42.9021 43.1285 43.3362 43.4270 43.7649 44.1523 44.3413 44.6054 44.6681 44.8508 44.9402 45.1399 45.5416 45.7733 45.9090 46.1737 46.4651 46.6694 47.0151 47.3873 47.6244 47.8719 48.0269 48.2026 48.4719 48.9026 48.9849 49.4145 50.2215 50.4841 50.7640 51.2704 51.8565 52.2608 52.8950 53.2224 53.6323 54.1762 54.2841 54.5938 55.5547 56.1946 57.0679 57.5595 57.6897 58.1049 58.4505 58.6615 59.2108 59.9660 60.1214 60.2432 60.4966 60.8070 60.9153 61.1058 62.0059 62.4229 62.6281 63.4372 63.4958 63.7633 64.2035 64.9279 65.1610 65.5380 66.6232 67.2403 67.8288 67.9223 68.8331 69.0990 70.0363 70.4803 70.7114 71.1884 71.3495 71.6795 72.1938 72.2692 72.7691 73.0906 73.2464 73.4514 73.6464 73.9776 74.1740 74.4046 74.8150 74.9199 75.3013 75.7108 76.1596 76.6080 77.1810 77.3088 77.4211 77.7257 78.2314 78.4559 78.6892 78.8359 78.9793 79.5421 79.6320 79.9749 80.1281 80.3262 80.4847 80.7268 80.8869 81.1601 81.4232 81.6370 81.7893 82.0976 82.2115 82.4870 83.0639 83.3307 83.4930 83.7073 84.2223 84.4845 84.8704 85.0602 85.1824 85.2205 85.5640 85.6901 85.7728 86.2356 86.4400 86.5443 86.6441 86.9868 87.1598 87.5034 87.5555 87.7659 87.8599 87.9013 88.1919 88.3617 88.6220 88.9088 89.1854 89.3154 89.5021 89.6838 89.8707 90.0902 90.2592 90.5760 90.6385 90.8239 91.2277 91.5521 91.6283 91.9098 92.2535 92.7034 92.8910 93.1169 93.2949 93.6206 93.7976 94.2226 94.4212 94.6610 95.1234 95.2528 95.6777 95.9018 96.1565 96.5060 96.6605 96.9025 97.1983 97.3891 97.7306 97.9869 98.3550 98.3641 98.6842 98.9094 99.0379 99.7788 99.8539 100.1366 100.3651 100.4700 100.5320 101.0130 101.2657 101.4948 101.6013 101.9997 102.1263 102.3042 102.4796 102.8514 102.9340 103.2305 103.3790 103.7283 103.8011 104.1677 104.4102 104.6871 105.0651 105.1867 105.3704 105.5956 105.8644 106.2556 106.6737 106.8449 107.1891 107.3793 107.4288 107.6115 107.7055 108.3887 108.4635 108.8427 109.0060 109.1826 109.6058 109.6776 109.8792 110.2620 110.3473 110.6630 110.7435 111.4471 111.7781 111.9592 112.1918 112.5820 112.9018 113.1467 113.2808 113.2923 113.6473 113.9127 114.0764 114.3639 114.6160 114.7704 115.0181 115.1219 115.3784 115.4838 115.6384 115.8612 116.1407 116.5104 116.6763 117.0103 117.2913 117.5987 117.7376 118.0583 118.2148 118.3658 118.6156 118.7556 119.1482 119.3179 119.3683 119.7342 119.9158 119.9347 120.3055 120.7798 120.8267 121.2851 121.4492 121.6663 121.9288 122.1924 122.3275 123.0224 123.1826 123.5238 123.7881 124.2321 124.6753 125.1864 125.3921 125.7222 126.0662 126.3575 127.5835 127.9481 128.1730 128.4478 128.5877 128.9208 129.2349 129.6161 130.0760 130.4525 130.7740 130.9808 131.3409 132.1451 132.4455 132.7902 132.9768 133.1699 133.9823 134.3936 134.4451 134.8587 134.9519 135.2085 135.5117 135.7568 136.0867 136.5230 136.9141 137.2500 137.9047 138.1183 138.3912 138.8198 139.4230 139.5407 139.9021 140.1917 140.9087 141.1683 141.2550 141.5476 141.8449 142.1308 142.6024 143.1951 143.3619 144.0867 144.3951 144.4622 144.6875 144.8510 145.1836 145.4771 145.8289 146.3422 146.6597 146.8639 147.1154 147.4801 148.1758 148.3763 148.9369 148.9770 149.1655 149.3490 149.4622 149.9215 150.1062 150.2789 150.6811 150.8278 150.8761 151.5320 151.7636 152.0998 152.5346 152.8209 152.9867 153.3355 153.4596 153.7268 154.2201 154.5556 154.8210 155.2330 155.3269 155.5156 155.9214 156.0320 156.2144 156.7035 156.9998 157.4574 157.5403 157.8242 158.3126 158.3755 158.8412 159.0906 159.2957 159.5111 159.5659 160.3152 160.7881 161.1584 161.7217 162.3937 162.6543 164.8769 165.9991 166.9206 167.3694 169.1147 170.0341 171.0963 173.0954 174.4022 177.6005 177.7155 179.0601 181.2168 181.6263 185.1633 186.6917 188.6201 193.7056 194.2917 195.6777 198.7522 205.8956 206.9659 637.2277 639.9127 641.1429 641.5387 643.0047 646.5288 647.0930 647.2288 648.1746 896.4670 900.9143 1198.3704 1209.2278 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 -0.336211 -0.563398 -0.240319 -0.229714 -0.118457 -0.118755 -0.064102 -0.194824 -0.194360 0.023969 -0.084435 0.512977 -0.269520 0.086311 0.086569 0.090814 0.095892 0.104079 0.101814 0.173332 0.075468 0.098986 0.100183 0.093824 0.080561 0.100364 0.094373 0.108288 0.064344 0.067550 0.072891 0.096350 0.085157 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 8.3362 8.5634 7.2403 7.2297 6.1185 6.1188 6.0641 6.1948 6.1944 5.9760 6.0844 5.4870 6.2695 0.9137 0.9134 0.9092 0.9041 0.8959 0.8982 0.8267 0.9245 0.9010 0.8998 0.9062 0.9194 0.8996 0.9056 0.8917 0.9357 0.9325 0.9271 0.9037 0.9148 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 -0.3362 -0.5634 -0.2403 -0.2297 -0.1185 -0.1188 -0.0641 -0.1948 -0.1944 0.0240 -0.0844 0.5130 -0.2695 0.0863 0.0866 0.0908 0.0959 0.1041 0.1018 0.1733 0.0755 0.0990 0.1002 0.0938 0.0806 0.1004 0.0944 0.1083 0.0643 0.0675 0.0729 0.0963 0.0852 2.0635 1.9307 2.8654 3.1648 3.7683 3.9108 3.9175 3.9260 3.9397 3.8542 3.8778 4.3259 3.9385 1.0113 1.0221 1.0126 0.9993 1.0069 1.0147 1.0224 1.0032 0.9961 0.9964 0.9949 1.0042 0.9963 1.0180 0.9997 1.0121 1.0143 1.0004 1.0058 1.0065 2.0635 1.9307 2.8654 3.1648 3.7683 3.9108 3.9175 3.9260 3.9397 3.8542 3.8778 4.3259 3.9385 1.0113 1.0221 1.0126 0.9993 1.0069 1.0147 1.0224 1.0032 0.9961 0.9964 0.9949 1.0042 0.9963 1.0180 0.9997 1.0121 1.0143 1.0004 1.0058 1.0065 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.8613 1.1691 1.7763 0.9521 0.9646 0.9550 0.8963 1.3030 0.9589 0.9273 0.9167 1.0044 1.0072 1.0056 0.9946 1.0005 1.0068 0.9816 0.9900 0.9886 0.9897 0.9804 0.9882 0.9643 0.9991 0.9851 0.9340 0.9993 0.9966 0.9862 0.9944 0.9963 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 -0.013451907 -615.071551401473 7.01749 -6.33173 0.68576 -9.07060 7.72042 -1.35018 -6.06313 6.38744 0.32432 1.54869 3.93646