Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 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 33 34 35 36 Cl P O O O O O N C 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 1 2 3 3 3 3 3 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 280.53746099999984 AuxInfo=1/0/N:12,13,16,17,18,9,10,15,14,11,1,8,4,7,5,6,3,2/E:(1,2)(4,5)(6,7)(15,16)/CRV:8.3,9.3,10.3,13.1,14.1,18.4/rA:37nClP4OO1OOO1NCCC3CCC3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2;s2;s2;;s8;s8;s4s8;s9;s10;s1s11;s3s14;s15;s5;s6;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:-2.6223,-1.8122,.5941;2.2082,-.599,-.6303;1.2405,-1.1005,.5557;-.5783,.5872,2.2375;1.3138,.5601,-1.2543;3.3789,.0721,.1936;2.707,-1.6197,-1.5671;-1.595,1.2811,.3434;-1.6627,2.6516,.8395;-2.0307,1.0493,-1.0255;-1.0496,.3471,1.133;-2.7816,2.8898,1.8401;-3.52,1.2584,-1.2325;-1.058,-1.0733,.6401;.0478,-1.7699,.3859;.1667,-3.2025,.0178;1.6651,1.1506,-2.5123;3.1856,1.2109,1.0443;-.7015,2.9236,1.2795;-1.7993,3.2987,-.027;-1.4728,1.7282,-1.6758;-1.749,.0443,-1.3325;-2.7895,3.94,2.1351;-3.758,2.6564,1.4146;-2.6523,2.2951,2.7435;-3.8193,2.2899,-1.0434;-3.7779,1.0315,-2.2677;-4.1113,.6072,-.5892;-.7862,-3.7207,.0751;.5513,-3.3168,-.9973;.8665,-3.7014,.6907;2.5948,1.7154,-2.4353;.8583,1.83,-2.7747;1.7628,.3948,-3.2914;2.2312,1.1847,1.5705;3.2546,2.1301,.4637;3.9859,1.1925,1.7803; 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 1095 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 158 Dim 846 ENuc 1865.3193374939 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 3.825e-05 Time for diagonalization 0.276 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.318 sec Total time needed 0.597 sec 17 15 8 8 8 8 8 7 6 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 1 280.53746099999984 AuxInfo=1/0/N:12,13,16,17,18,9,10,15,14,11,1,8,4,7,5,6,3,2/E:(1,2)(4,5)(6,7)(15,16)/CRV:8.3,9.3,10.3,13.1,14.1,18.4/rA:37nClP4OO1OOO1NCCC3CCC3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2;s2;s2;;s8;s8;s4s8;s9;s10;s1s11;s3s14;s15;s5;s6;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:-2.6223,-1.8122,.5941;2.2082,-.599,-.6303;1.2405,-1.1005,.5557;-.5783,.5872,2.2375;1.3138,.5601,-1.2543;3.3789,.0721,.1936;2.707,-1.6197,-1.5671;-1.595,1.2811,.3434;-1.6627,2.6516,.8395;-2.0307,1.0493,-1.0255;-1.0496,.3471,1.133;-2.7816,2.8898,1.8401;-3.52,1.2584,-1.2325;-1.058,-1.0733,.6401;.0478,-1.7699,.3859;.1667,-3.2025,.0178;1.6651,1.1506,-2.5123;3.1856,1.2109,1.0443;-.7015,2.9236,1.2795;-1.7993,3.2987,-.027;-1.4728,1.7282,-1.6758;-1.749,.0443,-1.3325;-2.7895,3.94,2.1351;-3.758,2.6564,1.4146;-2.6523,2.2951,2.7435;-3.8193,2.2899,-1.0434;-3.7779,1.0315,-2.2677;-4.1113,.6072,-.5892;-.7862,-3.7207,.0751;.5513,-3.3168,-.9973;.8665,-3.7014,.6907;2.5948,1.7154,-2.4353;.8583,1.83,-2.7747;1.7628,.3948,-3.2914;2.2312,1.1847,1.5705;3.2546,2.1301,.4637;3.9859,1.1925,1.7803; 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" 280.53746099999984 AuxInfo=1/0/N:12,13,16,17,18,9,10,15,14,11,1,8,4,7,5,6,3,2/E:(1,2)(4,5)(6,7)(15,16)/CRV:8.3,9.3,10.3,13.1,14.1,18.4/rA:37nClP4OO1OOO1NCCC3CCC3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2;s2;s2;;s8;s8;s4s8;s9;s10;s1s11;s3s14;s15;s5;s6;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:-2.6223,-1.8122,.5941;2.2082,-.599,-.6303;1.2405,-1.1005,.5557;-.5783,.5872,2.2375;1.3138,.5601,-1.2543;3.3789,.0721,.1936;2.707,-1.6197,-1.5671;-1.595,1.2811,.3434;-1.6627,2.6516,.8395;-2.0307,1.0493,-1.0255;-1.0496,.3471,1.133;-2.7816,2.8898,1.8401;-3.52,1.2584,-1.2325;-1.058,-1.0733,.6401;.0478,-1.7699,.3859;.1667,-3.2025,.0178;1.6651,1.1506,-2.5123;3.1856,1.2109,1.0443;-.7015,2.9236,1.2795;-1.7993,3.2987,-.027;-1.4728,1.7282,-1.6758;-1.749,.0443,-1.3325;-2.7895,3.94,2.1351;-3.758,2.6564,1.4146;-2.6523,2.2951,2.7435;-3.8193,2.2899,-1.0434;-3.7779,1.0315,-2.2677;-4.1113,.6072,-.5892;-.7862,-3.7207,.0751;.5513,-3.3168,-.9973;.8665,-3.7014,.6907;2.5948,1.7154,-2.4353;.8583,1.83,-2.7747;1.7628,.3948,-3.2914;2.2312,1.1847,1.5705;3.2546,2.1301,.4637;3.9859,1.1925,1.7803; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl P O N C H 2.3800 2.1200 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 2220 GEPOL Volume 2013.7259 GEPOL Surface-area 1164.2140 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1625.17738784 1865.31933749 -3490.49672534 -5943.43427277 2452.93754743 -0.03580970 -3245.26329374 1620.08590589 2.00314272 78.999930525822 78.999930525822 157.999861051645 -115.227044689173 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.5631 -2103.3694 -524.9318 -524.5934 -524.5697 -522.7625 -522.6408 -393.4568 -282.8315 -282.2148 -281.4939 -281.1008 -281.0736 -280.5406 -280.4239 -279.6540 -279.2298 -279.1664 -260.8258 -199.6676 -199.4220 -199.4161 -184.5686 -134.3335 -134.3201 -134.2419 -33.7307 -32.2453 -31.8403 -31.7605 -29.9150 -28.9986 -27.4213 -24.6612 -24.1357 -23.6780 -22.9139 -22.5562 -22.3766 -20.9343 -20.3369 -19.9889 -18.5854 -17.8741 -17.4833 -17.3642 -16.6182 -16.1609 -15.9671 -15.8378 -15.5262 -15.4571 -15.2048 -15.0938 -14.9380 -14.6109 -14.3586 -14.1862 -14.0937 -13.6278 -13.4712 -13.3106 -13.0693 -12.9629 -12.8744 -12.6297 -12.5791 -12.3797 -12.2994 -12.0578 -11.9366 -11.6900 -11.6021 -11.4326 -11.3376 -11.1063 -10.1315 -9.3382 -9.1048 1.4970 2.2212 2.8888 3.3656 3.6895 3.7565 3.9892 4.1166 4.3304 4.4860 4.6388 4.8278 5.0076 5.0897 5.2445 5.3122 5.3962 5.5187 5.6956 5.7943 5.8687 6.0338 6.2181 6.2630 6.3181 6.5406 6.5596 6.7911 6.8199 6.9706 7.0828 7.2617 7.5164 7.6553 7.7593 7.9409 8.0224 8.1911 8.2251 8.2687 8.5770 8.8894 9.0200 9.1992 9.3686 9.5276 9.5703 9.8172 10.0240 10.0773 10.3184 10.4208 10.5082 10.7133 11.0549 11.1440 11.3908 11.4635 11.5826 11.7499 11.8097 12.1374 12.3472 12.4486 12.5909 12.7089 12.8137 13.0849 13.3734 13.5028 13.5925 13.6829 13.7015 13.8288 13.9636 14.0534 14.2140 14.2856 14.3174 14.5874 14.6906 14.8008 14.9140 14.9848 15.0606 15.2422 15.2480 15.3459 15.4266 15.5610 15.7266 15.7988 15.8571 16.1136 16.2506 16.2986 16.4354 16.6173 16.8010 17.0760 17.1392 17.1543 17.3758 17.4845 17.5667 17.8834 18.0363 18.1412 18.5802 18.6929 18.7698 18.9947 19.1140 19.2288 19.4936 20.0838 20.2662 20.3428 20.6023 21.0063 21.0879 21.4410 21.5061 21.9316 22.1463 22.4762 22.6062 22.7851 23.0647 23.0796 23.4658 23.7161 23.8017 23.8979 24.1508 24.1787 24.6076 24.8117 24.9021 25.3637 25.4425 25.6518 25.6939 25.9737 26.1781 26.4392 26.5207 26.8491 26.9286 27.0545 27.3750 27.6096 27.7211 27.9104 28.1767 28.2925 28.3613 28.4381 28.5377 28.7599 28.8467 29.0729 29.2119 29.5292 29.5965 29.9177 30.0056 30.1802 30.3249 30.4369 30.5986 30.6265 30.7802 30.9693 31.0417 31.1751 31.6258 31.7056 32.2069 32.2355 32.2861 32.4817 32.7458 32.9300 33.2596 33.3866 33.5190 33.6833 33.7698 33.8035 33.9427 34.2869 34.4487 34.6069 35.0578 35.1937 35.3241 35.4533 35.6953 35.7934 36.0844 36.3823 36.4955 36.7293 37.2077 37.3050 37.4050 37.6080 37.9532 38.2363 38.4122 38.6630 38.9423 39.0646 39.2571 39.5081 39.7014 40.2229 40.2998 40.5298 40.6636 40.7093 41.0294 41.1100 41.5341 41.6287 41.7076 41.7803 41.9636 42.1218 42.1810 42.3026 42.4944 42.5936 42.7990 42.9832 43.0492 43.2891 43.3287 43.5291 43.6564 44.0240 44.0596 44.1668 44.2523 44.4782 44.6346 44.8278 44.9842 45.1852 45.2346 45.5720 45.7470 46.2559 46.3214 46.6606 46.6996 47.0891 47.2336 47.4243 47.6945 47.8383 48.2670 48.6425 48.8145 49.1520 49.3536 49.7574 50.2334 50.3256 50.4750 50.7319 50.9663 51.1962 51.7994 51.8579 52.6372 52.8176 52.9343 53.2381 53.6032 53.8200 54.0727 54.3891 54.7419 54.9398 55.1901 55.5849 56.1270 56.1975 56.5637 56.9037 57.2065 57.8591 58.0650 58.3101 58.5216 58.5940 58.8068 58.9807 59.1740 59.6592 59.9536 60.1842 60.2902 60.4933 60.8758 60.9744 61.4452 61.6048 61.8950 62.2103 62.4564 62.5742 62.7848 63.0408 63.3883 63.8282 63.8863 64.2812 64.4204 64.6169 65.1138 65.6169 65.8005 66.1651 66.3221 66.3832 66.8794 67.1936 67.5643 67.8080 68.0171 68.5268 68.8967 68.9688 69.2186 69.9059 70.6827 70.8668 71.0782 71.1640 71.4590 71.9331 71.9776 72.2424 72.3721 72.7139 72.8594 72.9603 73.5016 73.6225 73.8608 74.0722 74.2355 74.6723 74.9105 75.0635 75.2060 75.4281 75.5809 76.1868 76.3296 76.7210 76.8689 77.6972 77.8980 78.1999 78.5039 78.5313 78.7704 78.8621 79.1227 79.2764 79.5723 79.6759 79.7701 79.8735 80.2082 80.5017 80.8037 80.9419 80.9690 81.2131 81.5178 81.6483 81.8783 82.1685 82.2110 82.5678 82.7429 82.7522 83.1126 83.2409 83.3477 83.5577 83.8423 83.9938 84.2155 84.4120 84.5157 84.7601 84.8305 85.0919 85.3358 85.4726 85.7231 86.1454 86.5391 86.6309 86.7328 86.8499 87.0660 87.2858 87.3348 87.5091 87.7471 87.7897 87.9157 88.0907 88.4253 88.4535 88.7434 88.9146 88.9484 89.1234 89.2473 89.4809 89.7591 90.2037 90.3418 90.6270 90.6911 91.0064 91.4004 91.6482 91.8427 92.0917 92.4175 92.5821 93.1297 93.1355 93.2754 93.4631 93.8508 93.9557 94.0271 94.2665 94.4736 94.6872 94.9093 95.2993 95.5032 95.7918 96.2178 96.4917 96.6543 96.6773 97.1623 97.2979 97.5296 97.8103 98.0279 98.0657 98.2426 98.4532 98.7010 98.9109 99.1389 99.3232 99.4546 99.6686 99.8889 100.1153 100.5499 100.6509 100.8677 101.1585 101.3598 101.5675 101.6400 101.8653 102.0247 102.1383 102.1772 102.3953 102.8218 102.9812 103.1911 103.2942 103.4603 103.7788 103.9559 104.1633 104.5815 104.9352 105.6169 105.8561 106.1632 106.3517 106.7557 106.9564 107.1194 107.3304 107.5011 108.0116 108.1864 108.3071 108.5899 108.9412 109.0720 109.1446 109.3702 109.7010 109.9274 110.2459 110.5147 110.6487 110.8991 111.2963 111.7825 111.8671 112.0288 112.3407 112.4573 112.5802 112.8500 113.0334 113.1850 113.2550 113.2925 113.6549 113.8658 114.0729 114.3273 114.5784 114.7399 115.0971 115.1533 115.2909 115.4755 115.5564 115.7817 116.1266 116.3266 116.5776 116.7817 117.0009 117.2529 117.4626 118.0029 118.0218 118.2535 118.6639 118.8542 119.4632 119.6037 119.6843 119.9379 120.2480 120.7190 120.8118 121.3221 121.7976 122.0198 122.2094 122.9777 123.1506 123.3478 123.6285 124.0587 124.7769 125.0574 125.2345 125.8172 126.1465 126.2034 126.5325 126.7615 127.1487 127.2127 127.6987 128.1915 128.3408 129.2392 129.5258 130.0256 130.4974 130.9070 131.1631 131.3242 131.4115 131.7728 132.2821 132.6587 132.8642 132.9764 134.0575 135.1236 135.2991 135.5912 135.9805 136.4320 136.6184 136.7520 136.8228 137.0915 137.2783 137.5133 137.7357 138.1268 138.6066 138.9335 139.2186 139.2439 139.7886 140.1823 140.6958 140.9192 141.3305 141.4699 141.6379 141.6992 142.5204 142.8148 142.9464 143.4738 143.4828 143.6208 143.9118 144.0068 144.1587 144.8228 145.2840 145.4590 145.6373 145.7696 145.8933 146.2787 146.3817 146.6497 146.9176 147.0473 147.4050 147.4603 147.5133 147.7579 147.8583 148.0843 148.3352 148.6990 148.8393 148.9740 149.0240 149.1724 149.3215 149.6120 149.7986 149.8156 150.1578 151.1301 151.3654 151.6000 151.8556 152.0227 152.3059 152.7586 152.8373 153.0802 153.3534 153.4562 153.7386 153.9202 154.1420 154.5070 154.6587 155.0604 155.0891 155.4766 155.7813 155.8678 156.0216 156.6356 156.7919 157.5164 157.6351 158.3594 158.4320 158.9109 159.6140 159.6908 161.0447 161.1921 161.7966 162.4020 163.5711 163.7438 164.5477 164.6994 167.1300 167.5374 168.6091 168.9182 170.1953 170.3987 170.7793 171.0044 173.1114 175.5406 176.2816 176.9196 177.8898 178.0832 179.6346 180.8794 182.4528 182.7415 183.0437 184.2500 185.6170 186.4264 187.0034 187.6562 189.8076 190.2153 190.5234 191.0771 191.4363 192.0394 194.5217 195.9599 196.4322 197.5610 198.2923 199.7037 200.8506 201.9957 205.3513 223.1293 223.6441 225.1690 227.7133 229.3544 230.6763 233.3179 238.7513 295.9091 299.3924 313.1818 470.0586 613.6513 632.3017 640.3834 641.9666 642.3753 642.7828 644.0102 645.5631 646.7281 647.0524 709.6355 903.9515 1194.8008 1199.8247 1201.0461 1203.1457 1206.6669 -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 33 34 35 36 Cl P O O O O O N C 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 -0.080419 0.888302 -0.331718 -0.514023 -0.311318 -0.336262 -0.608013 -0.071952 -0.050697 -0.080437 0.322641 -0.252813 -0.249644 -0.076844 0.204657 -0.213146 -0.110358 -0.102615 0.094108 0.096556 0.096106 0.111729 0.097136 0.086100 0.087703 0.091223 0.099067 0.080680 0.089465 0.107674 0.115335 0.127960 0.111888 0.122859 0.113346 0.117306 0.128416 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 Cl P O O O O O N C 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 17.0804 14.1117 8.3317 8.5140 8.3113 8.3363 8.6080 7.0720 6.0507 6.0804 5.6774 6.2528 6.2496 6.0768 5.7953 6.2131 6.1104 6.1026 0.9059 0.9034 0.9039 0.8883 0.9029 0.9139 0.9123 0.9088 0.9009 0.9193 0.9105 0.8923 0.8847 0.8720 0.8881 0.8771 0.8867 0.8827 0.8716 17.0000 15.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 6.0000 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 -0.0804 0.8883 -0.3317 -0.5140 -0.3113 -0.3363 -0.6080 -0.0720 -0.0507 -0.0804 0.3226 -0.2528 -0.2496 -0.0768 0.2047 -0.2131 -0.1104 -0.1026 0.0941 0.0966 0.0961 0.1117 0.0971 0.0861 0.0877 0.0912 0.0991 0.0807 0.0895 0.1077 0.1153 0.1280 0.1119 0.1229 0.1133 0.1173 0.1284 1.2431 5.6087 2.1228 1.9821 2.0596 2.1035 2.0165 3.1167 3.8746 3.9043 4.1498 3.9013 3.9216 3.8953 3.7985 3.9551 3.8459 3.8423 1.0117 0.9990 0.9953 0.9971 1.0060 1.0016 1.0132 0.9985 1.0085 1.0142 1.0219 1.0127 1.0014 0.9851 0.9902 0.9976 0.9963 0.9873 0.9919 1.2431 5.6087 2.1228 1.9821 2.0596 2.1035 2.0165 3.1167 3.8746 3.9043 4.1498 3.9013 3.9216 3.8953 3.7985 3.9551 3.8459 3.8423 1.0117 0.9990 0.9953 0.9971 1.0060 1.0016 1.0132 0.9985 1.0085 1.0142 1.0219 1.0127 1.0014 0.9851 0.9902 0.9976 0.9963 0.9873 0.9919 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 1.0796 1.1082 1.1474 1.2449 1.9709 0.9165 1.8354 0.8703 0.8541 0.8765 0.9014 1.3431 0.9359 0.9893 0.9952 0.9475 0.9865 0.9818 0.9175 0.9926 0.9909 0.9909 0.9923 0.9935 0.9899 1.8146 0.9947 0.9872 0.9682 0.9716 0.9761 0.9786 0.9791 0.9698 0.9825 0.9784 0 13 1 2 1 4 1 5 1 6 2 14 3 10 4 16 5 17 7 8 7 9 7 10 8 11 8 18 8 19 9 12 9 20 9 21 10 13 11 22 11 23 11 24 12 25 12 26 12 27 13 14 14 15 15 28 15 29 15 30 16 31 16 32 16 33 17 34 17 35 17 36 -0.020858439 -1625.198246281411 -8.23049 7.18755 -1.04294 21.16774 -18.90578 2.26196 -5.20097 3.61745 -1.58352 2.95157 7.50228