Orca 5.0.3 RELEASE 1 2 3 19s6p3d2f 19s6p3d2f 6s3p2d 5s4p3d2f 5s4p3d2f 4s3p2d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C N C C C C N C C H H H H H H H H H H 1 2 1 1 1 1 2 1 1 3 3 3 3 3 3 3 3 3 3 112.0883 AuxInfo=1/0/N:1,3,5,9,6,8,4,7,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.2/rA:19CNCC3C3C3N2C3C3HHHHHHHHHH/rB:s1;s2;s2;s4;s5;s6;s7;s4s8;s1;s1;s1;s3;s3;s3;s5;s6;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; Method Hartree-Fock(GTOs) IntName DMAP_sp_orca HFTyp RHF Charge 0 Mult 1 NEL 66 Dim 644 ENuc 434.4446563638 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-05 Converg. threshold II (energy diff.) 1.000e-08 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 on SOSCFMaxIt 150 SOSCFStart 0.003300 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 250 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 1 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 1.114e-06 Time for diagonalization 0.078 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.047 sec Total time needed 0.127 sec 6 7 6 6 6 6 7 6 6 1 1 1 1 1 1 1 1 1 1 112.0883 AuxInfo=1/0/N:1,3,5,9,6,8,4,7,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.2/rA:19CNCC3C3C3N2C3C3HHHHHHHHHH/rB:s1;s2;s2;s4;s5;s6;s7;s4s8;s1;s1;s1;s3;s3;s3;s5;s6;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; 0 1 SP DLPNO-CCSD(T) aug-cc-pVTZ aug-cc-pVTZ/C TightSCF CPCM(Acetonitrile) cpcm surfacetype vdw_gaussian output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 3000 %pal nprocs 16 112.0883 AuxInfo=1/0/N:1,3,5,9,6,8,4,7,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.2/rA:19CNCC3C3C3N2C3C3HHHHHHHHHH/rB:s1;s2;s2;s4;s5;s6;s7;s4s8;s1;s1;s1;s3;s3;s3;s5;s6;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM C N H 2.0400 1.8600 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 1033 GEPOL Volume 1091.7594 GEPOL Surface-area 609.6710 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -379.92421419 434.44465636 -814.36887055 -1375.26226646 560.89339591 -0.01563676 -759.42078889 379.49657470 2.00112686 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 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 -423.9577 -423.1053 -307.4028 -306.6518 -306.6502 -306.1548 -306.1542 -305.3391 -305.3359 -34.8193 -33.9764 -29.0627 -28.0506 -26.4794 -25.0475 -23.0536 -21.8548 -19.5479 -18.4847 -17.4947 -17.4530 -17.0619 -16.1965 -16.0309 -15.2192 -14.9013 -14.7490 -14.3940 -13.4524 -11.9565 -11.4295 -9.5065 -8.3940 0.8349 1.0002 1.0025 1.2353 1.3154 1.4288 1.6711 1.8657 2.0102 2.2566 2.3020 2.5988 2.7397 2.9776 3.0639 3.1907 3.3147 3.3306 3.4567 3.4721 3.5049 3.6106 3.7045 3.7345 4.0778 4.1342 4.3184 4.4013 4.4539 4.5462 4.7207 4.8455 4.9008 5.3433 5.5719 5.7128 5.9085 6.4173 6.4518 6.6620 6.8334 6.9113 7.0001 7.1232 7.3126 7.4748 7.6922 7.7194 7.8933 7.9416 8.1085 8.2034 8.3528 8.4023 8.7584 8.8103 8.9506 9.1423 9.1466 9.4791 9.5749 9.6886 9.7461 9.9332 10.3295 10.4899 10.5386 10.6400 10.8791 11.0499 11.1078 11.1684 11.3926 11.5258 11.5998 11.6075 11.8183 11.9903 12.1405 12.3489 12.3761 12.5119 12.6987 12.8070 12.8545 13.0063 13.1090 13.2068 13.3477 13.4804 13.6843 13.8300 13.8378 13.9136 14.1756 14.2983 14.3062 14.4383 14.5796 14.7527 15.0410 15.0691 15.2437 15.3141 15.3183 15.4515 15.5313 15.6004 15.6758 15.8314 15.9994 16.1562 16.4318 16.4626 16.5654 16.6040 17.1097 17.6619 17.7844 17.8210 17.9546 18.2608 18.4876 19.0353 19.2117 19.3420 19.6849 19.7114 20.0798 20.2557 20.3107 20.4993 20.6948 21.0466 21.2959 21.3621 21.4212 21.8549 22.0742 22.1545 22.2274 22.3256 22.7686 23.0034 23.2289 23.4542 23.6868 23.7757 23.7879 24.0452 24.1107 24.1800 24.2714 24.3673 24.7537 24.7949 25.0218 25.0552 25.3124 25.4771 25.7775 26.0178 26.1512 26.2015 26.6150 26.6985 26.9811 27.1165 27.1624 27.2202 27.2711 27.4057 27.4661 27.5970 27.6996 27.7761 27.9530 28.1061 28.6138 28.6996 28.9924 28.9960 29.1245 29.2097 29.4215 29.6617 29.8019 29.9602 30.0749 30.1159 30.6081 30.6789 30.7396 30.8347 31.0016 31.0837 31.5709 31.9789 32.1358 32.2616 32.2809 32.4162 32.4560 32.8673 32.8825 32.9334 33.0766 33.2339 33.2609 33.5297 33.9999 34.1264 34.2075 34.3664 34.5937 34.8993 34.9563 35.4036 35.7847 35.8537 36.0267 36.1432 36.8457 36.9445 37.0558 37.3728 37.9225 38.0332 38.5522 38.5614 38.8858 39.2772 39.5398 39.7297 39.8970 40.0071 40.4076 40.6784 40.7594 40.8535 41.1582 41.2439 41.7116 41.8354 42.2153 42.5778 42.8315 43.0324 43.1275 43.1643 43.6412 43.8066 43.8958 44.4924 44.6169 44.8005 44.8307 44.8852 45.3657 45.6327 45.8643 46.0644 46.1790 46.4152 46.6453 46.6920 47.1756 47.2131 47.2858 47.5076 47.7302 47.8113 48.1516 48.2397 48.6056 48.7208 48.8246 48.9143 49.0459 49.2423 50.3264 50.5145 50.6594 51.1605 51.1978 51.3537 52.0566 52.7799 52.9964 53.3229 53.4320 53.5337 53.7095 53.9296 54.2893 54.3898 54.4622 54.5914 54.7678 55.5546 55.8410 55.9085 56.1022 56.3770 56.7165 56.8295 56.9547 57.0234 57.2895 57.4856 57.9573 58.5563 58.6313 58.9019 59.1138 59.1926 59.3568 59.7492 59.9779 60.2560 60.8294 60.8896 60.9151 60.9784 61.5262 61.8656 62.3174 62.4519 62.4909 62.6023 63.3469 63.3580 64.2887 64.7080 64.9102 65.0370 65.6022 66.1946 66.5909 66.8258 67.1549 67.2827 67.4295 67.6279 68.4635 69.3434 69.9938 70.1315 70.9358 71.1138 71.2570 71.6197 72.4377 73.0708 73.3205 74.1979 74.5318 75.3831 76.1602 76.4972 76.6981 77.0416 77.6890 77.9543 78.9719 79.4376 80.6259 83.1960 83.5083 84.3888 84.7376 85.2608 86.8799 87.8417 87.9184 87.9989 88.7377 88.9457 91.0995 91.3284 91.4990 92.0768 92.4987 92.8554 93.4378 94.5325 94.6583 95.0261 95.1333 95.3453 95.6995 95.8909 95.9634 96.1936 96.7739 96.9970 97.2376 97.2955 97.4583 97.7153 98.7818 99.0917 99.2044 99.3720 99.9929 100.2995 100.4310 100.7099 101.2592 101.3297 101.5910 101.7256 101.7837 102.8677 102.9414 102.9711 103.4896 103.7365 103.9193 104.4129 104.7392 104.7710 104.9878 105.3248 105.5121 106.8956 106.9774 107.1475 107.3834 107.4171 107.7704 107.8685 107.9331 108.1866 108.6821 109.3657 109.4898 109.5232 110.2542 110.6425 110.9765 111.3542 111.5227 111.8865 111.9728 112.7623 112.9324 113.0819 113.1561 113.7379 114.0677 114.2591 114.4615 114.4815 115.0648 115.2995 115.9461 115.9782 116.2039 116.3224 116.5353 116.7696 117.1616 117.2873 117.4145 118.2445 118.5319 119.2107 119.2920 119.3547 119.9058 120.8677 121.2385 121.3231 121.4972 121.5671 121.7249 122.1026 122.7486 124.0639 124.1452 124.7465 125.1378 125.1750 126.1397 126.3048 126.5399 126.9212 127.6950 128.2832 128.7356 128.7848 128.8960 129.5010 129.9413 130.1057 131.1391 131.4399 131.6405 132.2608 132.4847 132.8052 132.9957 133.8993 133.9742 134.5403 134.8243 135.7003 136.0350 136.3384 136.5162 136.7795 137.2891 138.4819 138.4980 138.9612 139.2847 139.8889 140.2984 140.4568 140.7068 140.8365 140.9891 141.6432 141.8377 141.9891 142.4031 142.7360 143.0408 144.5094 144.7106 144.9367 145.4130 145.8423 146.5283 147.4975 147.7222 148.0929 148.5250 149.4635 149.8017 150.0812 150.7247 151.4447 151.7386 151.8789 152.8674 153.5882 153.8290 154.2061 154.3162 154.9985 155.8258 156.2044 157.2365 157.8346 158.1001 158.1698 158.7034 159.3399 159.4646 160.0500 161.3084 162.0457 162.2781 163.6653 164.4027 164.9717 165.8305 166.2146 166.5025 167.9349 168.0061 169.6264 169.7568 171.0472 171.1471 172.9380 173.2312 173.5437 173.7603 175.8839 178.0070 179.1951 182.3381 182.7777 183.3702 183.6892 184.1457 185.4141 185.8329 187.5720 188.6463 189.1705 189.9906 191.0305 191.4878 193.2695 195.1301 197.1807 201.4836 204.8881 433.0093 456.4316 476.0408 506.9200 519.7284 530.5905 534.0038 567.9964 585.7202 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C N C C C C N C C H H H H H H H H H H -1.045090 -0.043752 -1.045631 1.051866 -0.313444 -0.634614 -0.682955 -0.632466 -0.315757 0.318929 0.323309 0.394643 0.324491 0.394509 0.317106 0.080162 0.714078 0.714007 0.080610 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C N C C C C N C C H H H H H H H H H H 0.495557 0.251774 0.495383 -0.235605 0.225283 -0.023992 0.315586 -0.024023 0.225501 -0.153038 -0.148252 -0.168488 -0.151391 -0.168517 -0.149742 -0.204652 -0.188587 -0.188595 -0.204202 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C N C C C C N C C H H H H H H H H H H 7.0451 7.0438 7.0456 4.9481 6.3134 6.6346 7.6830 6.6325 6.3158 0.6811 0.6767 0.6054 0.6755 0.6055 0.6829 0.9198 0.2859 0.2860 0.9194 6.0000 7.0000 6.0000 6.0000 6.0000 6.0000 7.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -1.0451 -0.0438 -1.0456 1.0519 -0.3134 -0.6346 -0.6830 -0.6325 -0.3158 0.3189 0.3233 0.3946 0.3245 0.3945 0.3171 0.0802 0.7141 0.7140 0.0806 3.5595 1.8518 3.5604 1.9730 2.5486 2.2736 1.8498 2.2750 2.5494 1.0414 1.0389 0.9302 1.0344 0.9304 1.0462 1.1120 0.1431 0.1428 1.1118 3.5595 1.8518 3.5604 1.9730 2.5486 2.2736 1.8498 2.2750 2.5494 1.0414 1.0389 0.9302 1.0344 0.9304 1.0462 1.1120 0.1431 0.1428 1.1118 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.9969 -0.1007 -0.1308 0.9701 0.9634 0.8726 0.9971 0.9163 -0.4419 -0.4406 -0.1006 -0.1309 0.9658 0.8726 0.9683 0.8462 0.8446 -0.1676 -0.1675 0.9227 1.4049 0.9521 0.2492 0.3242 0.9520 -0.1551 -0.1553 0.9260 0.3242 1.4033 0 1 0 3 0 4 0 9 0 10 0 11 1 2 1 3 1 4 1 8 2 3 2 8 2 12 2 13 2 14 3 4 3 8 3 15 3 18 4 5 4 15 5 6 5 7 5 16 6 7 6 16 6 17 7 8 7 17 8 18 -379.924213510 -381.527996339 0.011925293 DLPNO BASED -0.075883169 -1.679665999 -381.527996339 -381.603879508 -381.603879508136 -9.68395 7.17085 -2.51310 1.07490 -0.79205 0.28286 -0.20870 0.14952 -0.05918 2.52966 6.42989