Orca 5.0.2 RELEASE 1 2 3 4 5 11s10p8d2f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 6s5p3d2f 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 I O O N C C C C C C C C H H H H H H H H H H H H 1 2 2 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 1 I ECP Def2-ECP 0 I 1 268.99556999999993 AuxInfo=1/0/N:8,6,5,11,12,7,10,9,1,4,3,2/CRV:4.2,5.2,8.3,11.1/rA:24nIOO1NCCCCC3CC2C2HHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s2s3s4;s2;s10;s1s11;s5;s5;s6;s6;s7;s7;s8;s8;s8;s4;s10;s10;/rC:2.9089,1.0399,.952;-2.0691,.6153,-.9368;-2.2489,-.3681,1.0848;-2.7522,-1.485,-.8319;-4.7323,-2.6888,.0519;-5.2318,-3.9395,.7692;-3.2315,-2.7031,-.2137;-5.0019,-5.2346,.002;-2.357,-.421,-.1235;-1.5015,1.763,-.3226;-.1248,1.5353,.0968;1.0216,1.3578,.4175;-5.2633,-2.5733,-.8986;-4.975,-1.8082,.6536;-6.3017,-3.8227,.9591;-4.7577,-4.0084,1.7529;-2.9651,-3.5248,-.8788;-2.684,-2.8656,.7158;-3.9415,-5.466,-.1101;-5.4599,-6.0806,.5169;-5.4357,-5.1872,-.9995;-2.8479,-1.3893,-1.8312;-1.5275,2.5422,-1.0853;-2.1048,2.1097,.5197; 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 729 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 108 Dim 559 ENuc 789.5884645889 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 1.148e-05 Time for diagonalization 0.105 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.051 sec Total time needed 0.158 sec 53 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 268.99556999999993 AuxInfo=1/0/N:8,6,5,11,12,7,10,9,1,4,3,2/CRV:4.2,5.2,8.3,11.1/rA:24nIOO1NCCCCC3CC2C2HHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s2s3s4;s2;s10;s1s11;s5;s5;s6;s6;s7;s7;s8;s8;s8;s4;s10;s10;/rC:2.9089,1.0399,.952;-2.0691,.6153,-.9368;-2.2489,-.3681,1.0848;-2.7522,-1.485,-.8319;-4.7323,-2.6888,.0519;-5.2318,-3.9395,.7692;-3.2315,-2.7031,-.2138;-5.0019,-5.2346,.002;-2.357,-.421,-.1235;-1.5015,1.763,-.3226;-.1248,1.5353,.0968;1.0216,1.3578,.4175;-5.2633,-2.5733,-.8986;-4.975,-1.8082,.6536;-6.3017,-3.8227,.9591;-4.7577,-4.0084,1.7529;-2.9651,-3.5248,-.8788;-2.684,-2.8656,.7158;-3.9415,-5.466,-.1101;-5.4599,-6.0806,.5169;-5.4357,-5.1872,-.9995;-2.8479,-1.3893,-1.8312;-1.5275,2.5422,-1.0853;-2.1048,2.1097,.5197; 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" 268.99556999999993 AuxInfo=1/0/N:8,6,5,11,12,7,10,9,1,4,3,2/CRV:4.2,5.2,8.3,11.1/rA:24nIOO1NCCCCC3CC2C2HHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s2s3s4;s2;s10;s1s11;s5;s5;s6;s6;s7;s7;s8;s8;s8;s4;s10;s10;/rC:2.9089,1.0399,.952;-2.0691,.6153,-.9368;-2.2489,-.3681,1.0848;-2.7522,-1.485,-.8319;-4.7323,-2.6888,.0519;-5.2318,-3.9395,.7692;-3.2315,-2.7031,-.2137;-5.0019,-5.2346,.002;-2.357,-.421,-.1235;-1.5015,1.763,-.3226;-.1248,1.5353,.0968;1.0216,1.3578,.4175;-5.2633,-2.5733,-.8986;-4.975,-1.8082,.6536;-6.3017,-3.8227,.9591;-4.7577,-4.0084,1.7529;-2.9651,-3.5248,-.8788;-2.684,-2.8656,.7158;-3.9415,-5.466,-.1101;-5.4599,-6.0806,.5169;-5.4357,-5.1872,-.9995;-2.8479,-1.3893,-1.8312;-1.5275,2.5422,-1.0853;-2.1048,2.1097,.5197; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM I O N C H 1.9800 1.6280 1.8900 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 1525 GEPOL Volume 1332.1331 GEPOL Surface-area 842.5604 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -815.08329137 789.58846459 -1604.67175596 -2789.04370320 1184.37194724 -0.02476516 -1443.68654351 628.60325214 2.29665777 53.999972195731 53.999972195731 107.999944391462 -65.066082439563 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 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 -524.6777 -522.6879 -393.0617 -283.7603 -281.8230 -280.5112 -280.3449 -280.0004 -279.2844 -279.2785 -279.0237 -189.7838 -136.1205 -135.6605 -135.6546 -55.6765 -55.5291 -55.5246 -55.1467 -55.1465 -33.7330 -31.0258 -28.6215 -25.0169 -24.6500 -23.6068 -22.6392 -21.8202 -20.6864 -19.0837 -18.5714 -18.3307 -16.9495 -16.5282 -15.5975 -15.2519 -15.1200 -14.7726 -14.2975 -13.9891 -13.6267 -13.3220 -13.0866 -12.4021 -11.7293 -11.6143 -11.4602 -11.4040 -11.3372 -11.1933 -10.6547 -9.5793 -9.1930 -9.0299 1.5928 2.3715 2.9624 3.3411 3.6273 3.7686 3.9701 4.2891 4.5256 5.0888 5.1891 5.2232 5.5328 5.6567 5.7323 5.8350 6.0788 6.3441 6.4631 6.5649 6.8361 6.9806 7.2854 7.3545 7.6874 7.7969 7.8573 8.0063 8.0614 8.1356 8.2376 8.6977 8.8074 9.0779 9.2734 9.4841 9.6022 9.8848 10.1616 10.3744 10.8349 11.1007 11.4574 11.8320 12.1686 12.4255 12.5532 12.7322 12.8087 13.0734 13.2502 13.4372 13.4813 13.8076 13.9390 14.0306 14.1923 14.3727 14.5402 14.6299 14.7267 14.8206 14.9084 15.0803 15.1700 15.3813 15.5780 15.9149 16.1373 16.3164 16.5537 16.8323 17.2203 17.6574 18.0068 18.0492 18.2079 18.7395 18.9945 19.1755 19.4673 19.9101 20.3316 20.4573 20.8158 20.8560 21.1918 21.6864 21.9804 22.1413 22.3432 22.4842 22.8831 23.3566 23.5303 23.7434 23.8444 24.3905 24.8052 25.1621 25.4120 25.5514 25.7494 26.0755 26.2593 26.2597 26.3571 26.5604 26.9078 27.1285 27.4708 28.0721 28.2819 28.3301 28.6875 28.8913 29.3439 29.5792 29.7803 29.8981 30.4299 30.6599 31.2158 31.2625 31.5432 31.8208 32.4596 32.7578 32.9183 33.1003 33.2851 33.5084 33.7744 33.9930 34.1709 34.3316 34.4565 34.7813 34.9825 35.1218 35.4371 35.8863 36.1639 36.6170 36.8947 37.4553 37.6643 37.7651 38.0486 38.4467 38.6724 39.1080 39.4118 39.4956 39.5226 39.7204 39.9677 40.0536 40.2195 40.5084 40.8383 40.9503 41.3612 41.7510 41.9775 42.0432 42.2180 42.6328 42.7150 43.0441 43.1709 43.6971 43.8429 43.9324 44.2132 44.3638 44.9981 45.2310 45.5360 45.7989 46.1063 46.2443 46.6020 46.9736 47.2659 47.6087 47.7882 48.1620 48.2764 48.5798 49.1179 49.1888 49.4762 50.0931 50.8579 51.7929 52.5283 52.8156 53.9141 54.3170 54.6800 55.8408 56.7557 56.8287 57.9018 58.1050 58.3850 59.0604 59.6892 59.8759 60.1522 60.6864 60.9780 61.4222 61.8757 62.4553 64.2962 64.6531 64.8345 65.7595 66.2205 67.3724 67.9363 68.1814 68.5553 69.7398 70.7672 70.9073 70.9824 71.0351 71.3532 71.9242 72.1816 72.5677 73.0250 73.3834 73.7756 73.9944 74.2013 74.4081 74.5777 74.6845 75.3216 75.6115 75.8910 76.5559 77.0509 77.7772 78.0769 78.3748 78.6866 79.2306 79.2969 79.5250 79.7736 80.0330 80.8135 80.8631 81.4239 81.5824 81.8784 82.1131 82.5783 82.7532 83.0438 83.2047 83.4097 83.5438 83.9166 84.3543 84.5476 84.9151 85.0421 85.1123 85.3767 85.4317 85.5316 85.7197 86.0038 86.1569 86.2332 86.3442 86.6748 86.7919 86.9150 87.2827 87.4311 87.8131 87.9336 88.2929 88.6180 88.9000 89.3525 89.4704 89.7409 90.0654 90.2282 90.4779 90.5796 90.7478 90.9035 91.2703 91.3921 91.9901 92.3117 93.0013 93.1273 93.3192 93.7567 94.1852 94.4389 94.6993 94.8906 95.3493 95.6328 96.3877 96.8529 97.1677 97.5579 97.6712 98.2043 98.4529 98.7981 99.0240 99.2428 99.4913 99.9209 100.6538 100.7901 101.1562 101.8463 102.0482 102.3187 102.4416 102.8596 102.9949 103.2966 103.4767 104.1736 105.4750 105.7854 105.8610 106.1839 106.4359 106.5607 106.9170 107.2829 107.6913 107.8278 108.2674 108.6662 108.9458 108.9697 109.3036 109.8345 110.2656 110.5861 111.0073 111.1593 111.6141 112.0458 112.5746 112.7875 113.6573 113.7676 114.0197 114.1465 114.2946 114.7530 115.1411 115.4640 115.8145 116.1219 116.2151 117.5206 118.1100 118.4288 118.9486 119.1169 119.3653 119.4342 119.8283 119.9588 120.5967 120.6540 121.1423 121.4354 121.7337 121.9071 122.4232 122.7524 123.9524 124.4195 125.2230 125.6593 125.9039 126.5610 126.8564 127.7108 128.0905 128.5000 129.0558 129.4035 130.0779 130.5688 131.0944 131.1323 131.8249 131.9496 132.8271 133.4559 133.9913 134.4049 134.6913 135.4022 135.6227 135.9071 136.8067 137.5885 138.4331 138.4710 138.9358 139.5884 139.9632 140.3887 140.6750 141.2066 142.2786 142.7834 142.9348 144.0773 144.3695 144.7442 145.1003 145.3803 145.7715 147.0941 147.3244 147.7884 148.8163 148.8818 149.0861 149.3735 149.5177 151.0291 151.2316 151.4661 151.6283 152.0139 152.5115 152.8870 153.1600 153.7326 154.1448 154.4879 154.8834 155.2169 155.8234 156.1963 156.7056 157.3192 157.4955 157.5875 158.5045 159.0319 159.5897 160.4863 160.7946 162.3935 164.2789 167.4237 168.6727 168.9675 172.7563 174.5279 177.0441 177.7765 178.7385 180.8789 181.4181 185.9242 186.0926 188.0469 192.6091 193.9452 195.6895 199.0518 205.7206 206.6181 619.8319 638.1258 638.7620 639.8169 642.3256 644.0992 646.1181 646.6829 901.7416 945.8977 945.9171 959.3326 1172.6392 1197.4440 1207.4616 3255.3412 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 I O O N C C C C C C C C H H H H H H H H H H H H 0.289179 -0.321386 -0.528406 -0.234219 -0.115234 -0.108302 -0.029536 -0.276851 0.510805 0.004396 -0.355910 -0.005157 0.067198 0.078929 0.068849 0.061199 0.105950 0.090448 0.081115 0.091342 0.080699 0.175176 0.131346 0.138371 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 I O O N C C C C C C C C H H H H H H H H H H H H 24.7108 8.3214 8.5284 7.2342 6.1152 6.1083 6.0295 6.2769 5.4892 5.9956 6.3559 6.0052 0.9328 0.9211 0.9312 0.9388 0.8940 0.9096 0.9189 0.9087 0.9193 0.8248 0.8687 0.8616 25.0000 8.0000 8.0000 7.0000 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 0.2892 -0.3214 -0.5284 -0.2342 -0.1152 -0.1083 -0.0295 -0.2769 0.5108 0.0044 -0.3559 -0.0052 0.0672 0.0789 0.0688 0.0612 0.1060 0.0904 0.0811 0.0913 0.0807 0.1752 0.1313 0.1384 1.2152 2.0775 1.9764 3.2046 3.8673 3.9015 3.8446 3.9337 4.2988 3.9386 4.0424 3.8260 1.0142 1.0200 1.0065 1.0076 1.0006 1.0173 0.9977 1.0044 0.9996 1.0162 0.9882 0.9997 1.2152 2.0775 1.9764 3.2046 3.8673 3.9015 3.8446 3.9337 4.2988 3.9386 4.0424 3.8260 1.0142 1.0200 1.0065 1.0076 1.0006 1.0173 0.9977 1.0044 0.9996 1.0162 0.9882 0.9997 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1955 1.0015 1.1307 0.9459 1.8176 0.8878 1.3059 0.9638 0.9435 0.9220 1.0062 1.0053 0.9356 1.0047 1.0057 0.9888 1.0023 0.9923 0.9972 0.9914 1.0564 0.9549 1.0474 2.8616 0 10 0 11 1 8 1 9 2 8 3 6 3 8 3 21 4 5 4 6 4 12 4 13 5 7 5 14 5 15 6 16 6 17 7 18 7 19 7 20 9 10 9 22 9 23 10 11 -0.008014059 -815.091305430411 -265.39859 265.07744 -0.32115 -114.54307 114.13167 -0.41140 -43.78850 42.50912 -1.27938 1.38174 3.51211