Orca 5.0.2 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s2p1d 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 37 38 39 40 41 42 43 44 45 46 47 O O O C C C C C C C C C 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 H H H H H H H 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,7.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s19;s19;s19;s20;s20;s21;s22;s22;/rC:-.0479,.0052,.835;-.5303,.3173,2.991;4.0416,2.077,.2773;-2.7974,1.5668,.6322;-2.7449,.2181,-.027;-2.2969,.3639,1.4118;-1.821,2.6217,.1715;-4.1203,2.1419,1.0735;-3.9414,-.5873,-.3351;-.8893,.2324,1.8373;-4.0736,-1.385,-1.3996;1.3465,-.1097,1.1258;-5.3116,-2.2034,-1.6022;-3.0042,-1.5595,-2.4443;2.0402,1.227,1.3569;2.0006,-.6889,-.1;3.0326,.061,-.5166;3.167,1.2354,.351;1.5148,-1.968,-.6686;3.9828,-.233,-1.6344;5.0967,-1.1199,-1.1606;5.3204,-2.3473,-1.6139;-1.9359,.115,-.7407;-2.9836,.0108,2.1741;-1.5489,3.2868,.9936;-.9047,2.2073,-.2451;-2.2799,3.2345,-.6064;-4.6321,2.6123,.2318;-4.7893,1.3926,1.4941;-3.967,2.9077,1.8358;-4.7593,-.544,.378;1.4867,-.7913,1.9695;-6.0316,-2.0703,-.795;-5.8041,-1.9457,-2.5433;-5.0688,-3.2676,-1.6658;-2.5073,-.6249,-2.7039;-2.2287,-2.2525,-2.1076;-3.42,-1.9728,-3.3634;2.4214,1.346,2.3709;1.3737,2.0698,1.1557;.493,-1.8653,-1.0411;1.4888,-2.7394,.104;2.1373,-2.3235,-1.4867;3.4575,-.7064,-2.4654;4.395,.7063,-2.0123;5.7339,-.711,-.382;6.1306,-2.9526,-1.228;4.7042,-2.7916,-2.3872; 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 1364 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 164 Dim 1046 ENuc 1815.0181112530 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 1.715e-05 Time for diagonalization 0.294 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.344 sec Total time needed 0.649 sec 8 8 8 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,7.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s19;s19;s19;s20;s20;s21;s22;s22;/rC:-.0479,.0052,.835;-.5303,.3173,2.991;4.0416,2.077,.2773;-2.7974,1.5668,.6322;-2.7449,.2181,-.027;-2.2969,.3639,1.4118;-1.821,2.6217,.1715;-4.1203,2.1419,1.0735;-3.9414,-.5873,-.3351;-.8893,.2324,1.8373;-4.0736,-1.385,-1.3996;1.3465,-.1097,1.1258;-5.3116,-2.2034,-1.6022;-3.0042,-1.5595,-2.4443;2.0402,1.2271,1.3569;2.0006,-.6889,-.1;3.0326,.061,-.5166;3.167,1.2354,.351;1.5148,-1.968,-.6686;3.9828,-.233,-1.6344;5.0967,-1.1199,-1.1606;5.3204,-2.3473,-1.6139;-1.9359,.115,-.7407;-2.9836,.0108,2.1741;-1.5489,3.2868,.9936;-.9047,2.2073,-.2451;-2.2799,3.2345,-.6064;-4.6321,2.6123,.2318;-4.7893,1.3926,1.4941;-3.967,2.9077,1.8358;-4.7593,-.544,.378;1.4867,-.7913,1.9695;-6.0316,-2.0703,-.795;-5.8041,-1.9457,-2.5433;-5.0688,-3.2676,-1.6658;-2.5073,-.6249,-2.7039;-2.2287,-2.2525,-2.1076;-3.42,-1.9728,-3.3634;2.4214,1.346,2.3709;1.3737,2.0698,1.1557;.493,-1.8653,-1.0411;1.4888,-2.7394,.104;2.1373,-2.3235,-1.4867;3.4575,-.7064,-2.4654;4.395,.7063,-2.0123;5.7339,-.711,-.382;6.1306,-2.9526,-1.228;4.7042,-2.7916,-2.3872; 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" 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,7.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s19;s19;s19;s20;s20;s21;s22;s22;/rC:-.0479,.0052,.835;-.5303,.3173,2.991;4.0416,2.077,.2773;-2.7974,1.5668,.6322;-2.7449,.2181,-.027;-2.2969,.3639,1.4118;-1.821,2.6217,.1715;-4.1203,2.1419,1.0735;-3.9414,-.5873,-.3351;-.8893,.2324,1.8373;-4.0736,-1.385,-1.3996;1.3465,-.1097,1.1258;-5.3116,-2.2034,-1.6022;-3.0042,-1.5595,-2.4443;2.0402,1.227,1.3569;2.0006,-.6889,-.1;3.0326,.061,-.5166;3.167,1.2354,.351;1.5148,-1.968,-.6686;3.9828,-.233,-1.6344;5.0967,-1.1199,-1.1606;5.3204,-2.3473,-1.6139;-1.9359,.115,-.7407;-2.9836,.0108,2.1741;-1.5489,3.2868,.9936;-.9047,2.2073,-.2451;-2.2799,3.2345,-.6064;-4.6321,2.6123,.2318;-4.7893,1.3926,1.4941;-3.967,2.9077,1.8358;-4.7593,-.544,.378;1.4867,-.7913,1.9695;-6.0316,-2.0703,-.795;-5.8041,-1.9457,-2.5433;-5.0688,-3.2676,-1.6658;-2.5073,-.6249,-2.7039;-2.2287,-2.2525,-2.1076;-3.42,-1.9728,-3.3634;2.4214,1.346,2.3709;1.3737,2.0698,1.1557;.493,-1.8653,-1.0411;1.4888,-2.7394,.104;2.1373,-2.3235,-1.4867;3.4575,-.7064,-2.4654;4.395,.7063,-2.0123;5.7339,-.711,-.382;6.1306,-2.9526,-1.228;4.7042,-2.7916,-2.3872; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O C H 1.5200 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 2902 GEPOL Volume 2215.5556 GEPOL Surface-area 1344.2763 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -965.41600553 1815.01811125 -2780.43411678 -4915.59917719 2135.16506041 -0.03780971 -1926.42056779 961.00456226 2.00459045 81.999885024987 81.999885024987 163.999770049975 -95.141308775428 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -524.8351 -523.1816 -523.1594 -283.4766 -282.2409 -281.6106 -280.5928 -280.3051 -279.9829 -279.9669 -279.8393 -279.7703 -279.7701 -279.7277 -279.7053 -279.4864 -279.3030 -279.2368 -279.1674 -279.1578 -279.1406 -279.1300 -33.7982 -31.7745 -31.1994 -27.4195 -26.9610 -25.1381 -25.0361 -23.8375 -23.4587 -23.0625 -22.3645 -21.8267 -21.7320 -21.5541 -21.2489 -20.1861 -18.8693 -18.2976 -18.0765 -17.9962 -17.3790 -16.9516 -16.5176 -16.2744 -15.9929 -15.6784 -15.6285 -15.2107 -15.0275 -14.8871 -14.7368 -14.3736 -14.3055 -14.2970 -14.0613 -13.8758 -13.7250 -13.6742 -13.3840 -13.2846 -13.2162 -12.9646 -12.9533 -12.7874 -12.6141 -12.4774 -12.3694 -12.3193 -12.0578 -12.0277 -11.8242 -11.4516 -11.2504 -11.1831 -10.6076 -10.0415 -9.8925 -9.6018 -9.3966 -8.3468 0.6178 1.9826 2.3182 2.7331 3.1378 3.3869 3.6129 3.7228 4.0640 4.1589 4.2117 4.4616 4.5378 4.6707 4.8520 4.9345 5.0747 5.2052 5.3051 5.3450 5.4785 5.6161 5.7185 5.8317 5.8689 5.9024 5.9812 6.0637 6.2132 6.2782 6.4082 6.5359 6.6848 6.7083 6.7375 6.9007 7.0013 7.1877 7.2014 7.3143 7.4381 7.6551 7.8151 7.9675 8.1381 8.2341 8.2717 8.4609 8.5348 8.6802 8.7168 8.8736 9.0356 9.0909 9.1270 9.2557 9.6557 9.7401 9.7924 10.0744 10.1016 10.2323 10.2943 10.4687 10.6427 10.7829 10.8644 10.9998 11.0945 11.2098 11.3378 11.4485 11.6219 11.6608 11.7175 11.9816 12.2507 12.2569 12.3324 12.4408 12.5475 12.6838 12.8307 12.9255 12.9902 13.2033 13.2191 13.3002 13.4124 13.5088 13.5620 13.7003 13.7473 13.8824 14.0279 14.0988 14.1997 14.2142 14.2919 14.4712 14.5596 14.6880 14.7854 14.8456 14.9498 14.9846 15.0916 15.1959 15.2369 15.2401 15.3525 15.4625 15.4968 15.6385 15.6999 15.7942 15.8750 15.9656 16.0447 16.1805 16.2390 16.3216 16.6038 16.6660 16.7386 16.7921 16.8749 17.0787 17.2560 17.3270 17.4393 17.5280 17.7533 17.8476 18.0603 18.1098 18.1322 18.3310 18.4064 18.5149 18.5475 18.7429 18.9029 19.1114 19.3759 19.5713 19.6721 19.7958 19.8741 20.1916 20.3807 20.4623 20.6456 20.7878 21.0839 21.1734 21.4120 21.6507 21.8230 22.1080 22.1995 22.3076 22.5420 22.6712 22.8211 22.9283 23.3339 23.4978 23.8831 23.9654 24.0907 24.3956 24.5601 24.8141 24.9463 25.0078 25.1231 25.4538 25.5626 25.6867 25.9644 26.0244 26.1743 26.2671 26.4747 26.6254 26.7841 26.9395 27.1155 27.4131 27.4749 27.5389 27.6867 27.7889 28.0551 28.0789 28.1619 28.2041 28.6120 28.6214 28.8103 28.8805 28.9455 29.1321 29.4067 29.4827 29.6036 29.6654 29.8598 29.9897 30.0665 30.2602 30.4224 30.4681 30.5893 30.7546 30.8642 30.9127 31.0654 31.2997 31.3233 31.4922 31.5857 31.6865 31.8104 32.0101 32.3036 32.3692 32.4038 32.6671 32.7323 32.8537 33.0680 33.1425 33.2647 33.3030 33.5160 33.5548 33.8483 33.9218 34.0434 34.2454 34.5466 34.6389 34.8283 34.8828 35.0542 35.2248 35.3544 35.4977 35.6560 35.7731 35.8569 36.1479 36.2593 36.4337 36.6196 36.6686 36.9311 37.0554 37.0812 37.3830 37.4771 37.4855 37.7726 37.8517 37.9753 38.1925 38.3326 38.5075 38.6430 38.7823 38.9276 39.0094 39.1511 39.2070 39.5244 39.7672 39.8260 39.8688 40.1703 40.3072 40.5844 40.6225 40.8765 41.1872 41.2541 41.4083 41.5969 41.6209 41.7254 41.9215 42.0597 42.2147 42.2685 42.3497 42.4629 42.5952 42.6691 42.7879 42.8985 43.0520 43.1137 43.2418 43.3074 43.3378 43.4883 43.5972 43.8514 43.9192 44.1438 44.1709 44.3393 44.4760 44.5264 44.5908 44.8310 44.9338 44.9959 45.1680 45.3447 45.3617 45.4869 45.6260 45.8335 45.9199 46.1360 46.3542 46.4077 46.4707 46.8186 46.8780 47.0973 47.4881 47.6541 47.7139 47.9738 48.1195 48.2218 48.4201 48.5715 48.8128 49.0122 49.0752 49.4049 49.7566 49.8852 49.9957 50.1829 50.4385 50.6914 50.7537 50.9875 51.2495 51.6500 51.9501 52.1745 52.2617 52.5395 52.8141 53.1935 53.5584 53.6339 54.1930 54.3471 54.4492 54.7559 55.5142 56.1447 56.4105 56.4894 56.5308 56.8053 57.5387 57.5817 57.7173 57.8675 58.1826 58.4055 58.9439 59.2625 59.4500 59.5511 59.8836 60.1148 60.5610 60.6553 60.9272 61.2771 61.4616 61.5283 61.8481 62.3171 62.4502 62.7766 63.0415 63.3050 63.8982 64.0215 64.3296 64.5108 64.7282 64.9554 65.5326 65.8196 66.0548 66.3360 66.4559 66.9561 67.0375 67.2169 67.8164 67.9832 68.6409 69.0430 69.1877 69.6057 69.8567 70.0968 70.4121 70.5774 70.8650 71.1622 71.3409 71.4675 71.7410 71.9340 72.1649 72.5208 72.6677 72.7489 73.0153 73.0919 73.4239 73.5131 73.7943 73.9050 74.0540 74.2451 74.4420 74.7085 74.8784 75.0338 75.3058 75.5723 75.8928 76.0217 76.2725 76.4096 76.6538 76.7176 76.8131 76.9398 77.1498 77.2916 77.3197 77.5833 77.8860 77.9843 78.2893 78.4061 78.4220 78.6133 78.7343 78.9441 79.0319 79.1796 79.3916 79.4808 79.6775 79.7335 79.8170 79.8967 79.9888 80.0823 80.3246 80.5030 80.6699 80.7224 80.8681 81.0700 81.1193 81.2431 81.5497 81.7385 81.9253 82.1544 82.4177 82.4423 82.4824 82.6749 82.8399 82.9030 83.0502 83.1754 83.1896 83.4229 83.5113 83.8328 83.9034 84.0344 84.3620 84.4692 84.5596 84.6605 84.8518 85.0309 85.0820 85.2212 85.3834 85.4729 85.5276 85.7420 85.8948 85.9424 86.1588 86.2937 86.4437 86.4757 86.6264 86.7071 86.8618 86.9878 87.1518 87.3506 87.4568 87.6288 87.7183 87.8048 88.1274 88.2759 88.5259 88.6498 88.7735 89.0054 89.0953 89.2679 89.3243 89.4260 89.6100 89.8888 89.9592 90.1628 90.2684 90.4147 90.5371 90.7935 90.9584 91.0662 91.1061 91.3446 91.4790 91.6037 91.6941 91.8436 92.0078 92.2467 92.4835 92.7084 92.8923 92.9636 93.2321 93.3495 93.4551 93.6138 93.6584 93.8686 93.9088 94.0195 94.1945 94.3172 94.3801 94.4759 94.8110 94.9275 94.9866 95.2355 95.3353 95.4422 95.6105 95.7210 95.9044 95.9305 96.1756 96.3558 96.5354 96.8452 96.9086 96.9810 97.1121 97.2093 97.5708 97.7770 97.8675 97.9124 97.9522 98.2659 98.3885 98.4215 98.5809 98.7070 98.9375 99.0148 99.2549 99.2833 99.5365 99.6560 99.6746 100.0007 100.0560 100.3029 100.4725 100.5882 100.8893 100.9681 101.1728 101.2645 101.3508 101.6196 101.7033 101.8068 101.9565 102.1390 102.2910 102.3768 102.6965 102.7699 102.8285 103.1107 103.5403 103.6428 103.8005 103.9354 104.0126 104.0239 104.3366 104.4699 104.6049 104.7892 105.0713 105.1740 105.3641 105.7453 105.9229 106.2263 106.3614 106.5301 106.8306 106.9138 107.1206 107.2156 107.3859 107.7496 107.7671 107.8152 107.9618 108.0400 108.3798 108.4076 108.7233 108.8541 108.9850 109.2545 109.3395 109.4668 109.6069 109.8807 110.0449 110.1240 110.2880 110.3934 110.5798 110.6511 110.6728 110.8294 110.9418 111.1535 111.2208 111.2750 111.3813 111.4188 111.5949 111.7640 111.9909 112.1533 112.4363 112.5813 112.6689 112.9289 113.0531 113.1718 113.2399 113.3951 113.5999 113.6866 113.7901 114.0054 114.1406 114.3117 114.4268 114.6702 114.8483 115.0045 115.2429 115.3982 115.5226 115.7822 115.9170 115.9941 116.0409 116.1304 116.3142 116.4492 116.6672 116.7639 116.8971 117.1715 117.2248 117.3438 117.4416 117.4698 117.6715 117.7798 118.0314 118.3088 118.4304 118.4612 118.6752 118.9268 119.1533 119.1874 119.6031 119.8668 119.9950 120.0861 120.2503 120.3594 120.8123 120.8278 121.2511 121.4983 121.6756 121.7554 121.7934 122.2008 122.3887 122.4799 122.6951 122.8180 122.9119 123.1314 123.3215 123.3805 123.4620 123.7769 124.0333 124.1930 124.6233 124.8827 124.9340 125.2209 125.4891 125.6482 125.9950 126.3001 126.4661 126.6099 127.0889 127.2348 127.5917 127.7937 128.0695 128.3002 128.5710 129.0234 129.1166 129.2301 129.6238 129.6955 129.9284 130.1248 130.2069 130.2837 130.4771 131.0645 131.1242 131.1837 131.5358 131.6178 131.7669 131.9413 132.1190 132.1828 133.0310 133.1035 133.3274 133.6564 133.9298 134.0387 134.1196 134.4134 134.6374 134.9600 135.0684 135.4791 135.6896 135.9783 136.3026 136.6121 136.9933 137.1859 137.2841 138.0182 138.5064 138.5891 138.7829 139.1689 139.4457 139.8137 139.9671 140.2960 140.3459 140.4888 140.7060 140.9473 141.1793 141.5636 141.7499 141.9913 142.1949 142.4916 142.6048 142.9220 143.0714 143.1074 143.3979 143.4080 143.7462 143.9982 144.2830 144.5654 144.6729 145.0116 145.0851 145.2901 145.5909 145.7479 145.8174 146.0884 146.1781 146.7785 146.9004 147.2174 147.5185 147.6372 147.7794 147.8613 147.8676 148.5159 148.7067 148.7907 148.8980 149.0806 149.3346 149.5148 149.7766 149.8234 150.1164 150.1776 150.4737 150.7312 150.7517 150.8532 151.0325 151.2894 151.5681 151.7351 151.9295 151.9567 152.1360 152.5451 152.6348 152.7865 153.0345 153.3177 153.8370 154.3722 154.7050 154.8142 154.9358 155.5390 156.1943 156.5172 156.8564 157.1713 157.3044 157.5133 157.8042 158.1428 158.2334 158.6747 158.8008 158.8689 159.0383 159.3436 159.4473 159.5801 159.9735 160.4066 160.6793 161.0357 161.7554 162.2958 163.0977 164.0388 166.1468 168.2570 169.7305 171.0534 172.4160 173.0728 174.7127 175.3937 176.6315 177.2086 177.8002 178.8311 181.4453 182.4091 185.3723 187.2824 187.8064 188.2177 188.4707 193.0046 193.9305 195.1047 195.7659 196.0603 198.5758 206.3698 208.5475 613.3050 623.2184 626.0818 627.5890 630.6632 634.0412 637.9890 639.6301 640.4491 640.8924 642.7764 643.5616 644.6966 645.5681 646.0422 647.5860 649.3200 650.1103 651.0939 1198.9574 1199.1033 1214.1565 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 37 38 39 40 41 42 43 44 45 46 47 O O O C C C C C C C C C 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 H H H H H H H -0.282735 -0.494690 -0.487186 0.092852 0.076404 -0.107450 -0.273462 -0.285689 -0.315050 0.420443 -0.012896 0.214162 -0.224426 -0.293343 -0.143521 -0.058469 -0.060323 0.336458 -0.243719 -0.104253 -0.178913 -0.290978 0.091605 0.097014 0.101618 0.084780 0.100308 0.097634 0.090745 0.097526 0.121002 0.113109 0.086117 0.094440 0.097985 0.101311 0.107145 0.099580 0.107657 0.110933 0.108337 0.116058 0.095506 0.104190 0.097877 0.144876 0.132841 0.116591 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 O O O C C C C C C C C C 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 H H H H H H H 8.2827 8.4947 8.4872 5.9071 5.9236 6.1074 6.2735 6.2857 6.3151 5.5796 6.0129 5.7858 6.2244 6.2933 6.1435 6.0585 6.0603 5.6635 6.2437 6.1043 6.1789 6.2910 0.9084 0.9030 0.8984 0.9152 0.8997 0.9024 0.9093 0.9025 0.8790 0.8869 0.9139 0.9056 0.9020 0.8987 0.8929 0.9004 0.8923 0.8891 0.8917 0.8839 0.9045 0.8958 0.9021 0.8551 0.8672 0.8834 8.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.2827 -0.4947 -0.4872 0.0929 0.0764 -0.1074 -0.2735 -0.2857 -0.3151 0.4204 -0.0129 0.2142 -0.2244 -0.2933 -0.1435 -0.0585 -0.0603 0.3365 -0.2437 -0.1043 -0.1789 -0.2910 0.0916 0.0970 0.1016 0.0848 0.1003 0.0976 0.0907 0.0975 0.1210 0.1131 0.0861 0.0944 0.0980 0.1013 0.1071 0.0996 0.1077 0.1109 0.1083 0.1161 0.0955 0.1042 0.0979 0.1449 0.1328 0.1166 2.1180 2.0028 2.0076 3.7141 3.7227 3.8539 3.9012 3.9098 3.8921 4.1535 3.6986 3.7612 3.9251 3.9424 3.9163 3.7812 3.4443 4.0300 3.9582 3.8640 3.7844 3.9458 1.0205 1.0291 0.9995 1.0147 1.0015 1.0008 1.0063 1.0013 1.0104 1.0167 1.0097 0.9941 0.9931 0.9985 0.9935 1.0023 1.0238 1.0179 1.0034 0.9973 1.0076 1.0048 1.0227 1.0046 1.0030 1.0084 2.1180 2.0028 2.0076 3.7141 3.7227 3.8539 3.9012 3.9098 3.8921 4.1535 3.6986 3.7612 3.9251 3.9424 3.9163 3.7812 3.4443 4.0300 3.9582 3.8640 3.7844 3.9458 1.0205 1.0291 0.9995 1.0147 1.0015 1.0008 1.0063 1.0013 1.0104 1.0167 1.0097 0.9941 0.9931 0.9985 0.9935 1.0023 1.0238 1.0179 1.0034 0.9973 1.0076 1.0048 1.0227 1.0046 1.0030 1.0084 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 1.1891 0.8295 1.8438 1.9539 0.8875 0.8965 0.9384 0.9462 0.8922 0.9897 1.0043 1.0309 1.0006 0.9951 0.9907 0.9886 0.9941 0.9932 0.9896 1.8671 0.9707 0.9554 0.9330 0.9399 0.9783 0.9552 1.0018 0.9811 0.9818 0.9992 0.9837 0.9976 1.0200 0.9659 0.9712 1.6597 0.9760 1.0025 0.9093 0.9735 0.9768 0.9988 0.9125 1.0168 1.0045 1.9015 0.9750 0.9977 1.0025 0 9 0 11 1 9 2 17 3 4 3 5 3 6 3 7 4 5 4 8 4 22 5 9 5 23 6 24 6 25 6 26 7 27 7 28 7 29 8 10 8 30 10 12 10 13 11 14 11 15 11 31 12 32 12 33 12 34 13 35 13 36 13 37 14 17 14 38 14 39 15 16 15 18 16 17 16 19 18 40 18 41 18 42 19 20 19 43 19 44 20 21 20 45 21 46 21 47 -0.023436653 -965.439442182218 -17.34143 15.62526 -1.71616 -7.17804 5.55744 -1.62060 -13.00021 11.52076 -1.47945 2.78574 7.08079